Daily Papers

Machine learning models are often personalized with information that is protected, sensitive, self-reported, or costly to acquire. These models use information about people but do not facilitate nor inform their consent. Individuals cannot opt out of reporting personal information to a model, nor tell if they benefit from personalization in the first place. We introduce a family of classification models, called participatory systems, that let individuals opt into personalization at prediction time. We present a model-agnostic algorithm to learn participatory systems for personalization with categorical group attributes. We conduct a comprehensive empirical study of participatory systems in clinical prediction tasks, benchmarking them with common approaches for personalization and imputation. Our results demonstrate that participatory systems can facilitate and inform consent while improving performance and data use across all groups who report personal data.

A growing body of research has demonstrated the inability of NLP models to generalize compositionally and has tried to alleviate it through specialized architectures, training schemes, and data augmentation, among other approaches. In this work, we study a different approach: training on instances with diverse structures. We propose a model-agnostic algorithm for subsampling such sets of instances from a labeled instance pool with structured outputs. Evaluating on both compositional template splits and traditional IID splits of 5 semantic parsing datasets of varying complexity, we show that structurally diverse training using our algorithm leads to comparable or better generalization than prior algorithms in 9 out of 10 dataset-split type pairs. In general, we find structural diversity to consistently improve sample efficiency compared to random train sets. Moreover, we show that structurally diverse sampling yields comprehensive test sets that are a lot more challenging than IID test sets. Finally, we provide two explanations for improved generalization from diverse train sets: 1) improved coverage of output substructures, and 2) a reduction in spurious correlations between these substructures.

GNNs, like other deep learning models, are data and computation hungry. There is a pressing need to scale training of GNNs on large datasets to enable their usage on low-resource environments. Graph distillation is an effort in that direction with the aim to construct a smaller synthetic training set from the original training data without significantly compromising model performance. While initial efforts are promising, this work is motivated by two key observations: (1) Existing graph distillation algorithms themselves rely on training with the full dataset, which undermines the very premise of graph distillation. (2) The distillation process is specific to the target GNN architecture and hyper-parameters and thus not robust to changes in the modeling pipeline. We circumvent these limitations by designing a distillation algorithm called Mirage for graph classification. Mirage is built on the insight that a message-passing GNN decomposes the input graph into a multiset of computation trees. Furthermore, the frequency distribution of computation trees is often skewed in nature, enabling us to condense this data into a concise distilled summary. By compressing the computation data itself, as opposed to emulating gradient flows on the original training set-a prevalent approach to date-Mirage transforms into an unsupervised and architecture-agnostic distillation algorithm. Extensive benchmarking on real-world datasets underscores Mirage's superiority, showcasing enhanced generalization accuracy, data compression, and distillation efficiency when compared to state-of-the-art baselines.

Despite their wide-spread success, Text-to-Image models (T2I) still struggle to produce images that are both aesthetically pleasing and faithful to the user's input text. We introduce DreamSync, a model-agnostic training algorithm by design that improves T2I models to be faithful to the text input. DreamSync builds off a recent insight from TIFA's evaluation framework -- that large vision-language models (VLMs) can effectively identify the fine-grained discrepancies between generated images and the text inputs. DreamSync uses this insight to train T2I models without any labeled data; it improves T2I models using its own generations. First, it prompts the model to generate several candidate images for a given input text. Then, it uses two VLMs to select the best generation: a Visual Question Answering model that measures the alignment of generated images to the text, and another that measures the generation's aesthetic quality. After selection, we use LoRA to iteratively finetune the T2I model to guide its generation towards the selected best generations. DreamSync does not need any additional human annotation. model architecture changes, or reinforcement learning. Despite its simplicity, DreamSync improves both the semantic alignment and aesthetic appeal of two diffusion-based T2I models, evidenced by multiple benchmarks (+1.7% on TIFA, +2.9% on DSG1K, +3.4% on VILA aesthetic) and human evaluation.

We extend first-order model agnostic meta-learning algorithms (including FOMAML and Reptile) to image segmentation, present a novel neural network architecture built for fast learning which we call EfficientLab, and leverage a formal definition of the test error of meta-learning algorithms to decrease error on out of distribution tasks. We show state of the art results on the FSS-1000 dataset by meta-training EfficientLab with FOMAML and using Bayesian optimization to infer the optimal test-time adaptation routine hyperparameters. We also construct a small benchmark dataset, FP-k, for the empirical study of how meta-learning systems perform in both few- and many-shot settings. On the FP-k dataset, we show that meta-learned initializations provide value for canonical few-shot image segmentation but their performance is quickly matched by conventional transfer learning with performance being equal beyond 10 labeled examples. Our code, meta-learned model, and the FP-k dataset are available at https://github.com/ml4ai/mliis .

We propose an algorithm for meta-learning that is model-agnostic, in the sense that it is compatible with any model trained with gradient descent and applicable to a variety of different learning problems, including classification, regression, and reinforcement learning. The goal of meta-learning is to train a model on a variety of learning tasks, such that it can solve new learning tasks using only a small number of training samples. In our approach, the parameters of the model are explicitly trained such that a small number of gradient steps with a small amount of training data from a new task will produce good generalization performance on that task. In effect, our method trains the model to be easy to fine-tune. We demonstrate that this approach leads to state-of-the-art performance on two few-shot image classification benchmarks, produces good results on few-shot regression, and accelerates fine-tuning for policy gradient reinforcement learning with neural network policies.

Post-merger gravitational wave echoes provide a unique opportunity to probe the near-horizon structure of astrophysical black holes, that may be modified due to non-perturbative quantum gravity phenomena. However, since the waveform is subject to large theoretical uncertainties, it is necessary to develop model-agnostic search methods for detecting echoes from observational data. A promising strategy is to identify the characteristic quasinormal modes (QNMs) associated with echoes, {\it in frequency space}, which complements existing searches of quasiperiodic pulses in time. In this study, we build upon our previous work targeting these modes by incorporating relative phase information to optimize the Bayesian search algorithm. Using a new phase-marginalized likelihood, the performance can be significantly improved for well-resolved QNMs. This enables an efficient model-agnostic search for QNMs of different shapes by using a simple search template. To demonstrate the robustness of the search algorithm, we construct four complementary benchmarks for the echo waveform that span a diverse range of different theoretical possibilities for the near-horizon structure. We then validate our Bayesian search algorithms by injecting the benchmark models into different realizations of Gaussian noise. Using two types of phase-marginalized likelihoods, we find that the search algorithm can efficiently detect the corresponding QNMs. Therefore, our search strategy provides a concrete Bayesian and model-agnostic approach to "quantum black hole seismology".

The measure of a machine learning algorithm is the difficulty of the tasks it can perform, and sufficiently difficult tasks are critical drivers of strong machine learning models. However, quantifying the generalization difficulty of machine learning benchmarks has remained challenging. We propose what is to our knowledge the first model-agnostic measure of the inherent generalization difficulty of tasks. Our inductive bias complexity measure quantifies the total information required to generalize well on a task minus the information provided by the data. It does so by measuring the fractional volume occupied by hypotheses that generalize on a task given that they fit the training data. It scales exponentially with the intrinsic dimensionality of the space over which the model must generalize but only polynomially in resolution per dimension, showing that tasks which require generalizing over many dimensions are drastically more difficult than tasks involving more detail in fewer dimensions. Our measure can be applied to compute and compare supervised learning, reinforcement learning and meta-learning generalization difficulties against each other. We show that applied empirically, it formally quantifies intuitively expected trends, e.g. that in terms of required inductive bias, MNIST < CIFAR10 < Imagenet and fully observable Markov decision processes (MDPs) < partially observable MDPs. Further, we show that classification of complex images < few-shot meta-learning with simple images. Our measure provides a quantitative metric to guide the construction of more complex tasks requiring greater inductive bias, and thereby encourages the development of more sophisticated architectures and learning algorithms with more powerful generalization capabilities.

Multiple Instance Learning (MIL) is a sub-domain of classification problems with positive and negative labels and a "bag" of inputs, where the label is positive if and only if a positive element is contained within the bag, and otherwise is negative. Training in this context requires associating the bag-wide label to instance-level information, and implicitly contains a causal assumption and asymmetry to the task (i.e., you can't swap the labels without changing the semantics). MIL problems occur in healthcare (one malignant cell indicates cancer), cyber security (one malicious executable makes an infected computer), and many other tasks. In this work, we examine five of the most prominent deep-MIL models and find that none of them respects the standard MIL assumption. They are able to learn anti-correlated instances, i.e., defaulting to "positive" labels until seeing a negative counter-example, which should not be possible for a correct MIL model. We suspect that enhancements and other works derived from these models will share the same issue. In any context in which these models are being used, this creates the potential for learning incorrect models, which creates risk of operational failure. We identify and demonstrate this problem via a proposed "algorithmic unit test", where we create synthetic datasets that can be solved by a MIL respecting model, and which clearly reveal learning that violates MIL assumptions. The five evaluated methods each fail one or more of these tests. This provides a model-agnostic way to identify violations of modeling assumptions, which we hope will be useful for future development and evaluation of MIL models.

This thesis explores open-sourced machine learning (ML) model explanation tools to understand whether these tools can allow a layman to visualize, understand, and suggest intuitive remedies to unfairness in ML-based decision-support systems. Machine learning models trained on datasets biased against minority groups are increasingly used to guide life-altering social decisions, prompting the urgent need to study their logic for unfairness. Due to this problem's impact on vast populations of the general public, it is critical for the layperson -- not just subject matter experts in social justice or machine learning experts -- to understand the nature of unfairness within these algorithms and the potential trade-offs. Existing research on fairness in machine learning focuses mostly on the mathematical definitions and tools to understand and remedy unfair models, with some directly citing user-interactive tools as necessary for future work. This thesis presents FairLay-ML, a proof-of-concept GUI integrating some of the most promising tools to provide intuitive explanations for unfair logic in ML models by integrating existing research tools (e.g. Local Interpretable Model-Agnostic Explanations) with existing ML-focused GUI (e.g. Python Streamlit). We test FairLay-ML using models of various accuracy and fairness generated by an unfairness detector tool, Parfait-ML, and validate our results using Themis. Our study finds that the technology stack used for FairLay-ML makes it easy to install and provides real-time black-box explanations of pre-trained models to users. Furthermore, the explanations provided translate to actionable remedies.

The task of few-shot style transfer for voice cloning in text-to-speech (TTS) synthesis aims at transferring speaking styles of an arbitrary source speaker to a target speaker's voice using very limited amount of neutral data. This is a very challenging task since the learning algorithm needs to deal with few-shot voice cloning and speaker-prosody disentanglement at the same time. Accelerating the adaptation process for a new target speaker is of importance in real-world applications, but even more challenging. In this paper, we approach to the hard fast few-shot style transfer for voice cloning task using meta learning. We investigate the model-agnostic meta-learning (MAML) algorithm and meta-transfer a pre-trained multi-speaker and multi-prosody base TTS model to be highly sensitive for adaptation with few samples. Domain adversarial training mechanism and orthogonal constraint are adopted to disentangle speaker and prosody representations for effective cross-speaker style transfer. Experimental results show that the proposed approach is able to conduct fast voice cloning using only 5 samples (around 12 second speech data) from a target speaker, with only 100 adaptation steps. Audio samples are available online.

Text-to-image (T2I) models excel on single-entity prompts but struggle with multi-subject descriptions, often showing attribute leakage, identity entanglement, and subject omissions. We introduce the first theoretical framework with a principled, optimizable objective for steering sampling dynamics toward multi-subject fidelity. Viewing flow matching (FM) through stochastic optimal control (SOC), we formulate subject disentanglement as control over a trained FM sampler. This yields two architecture-agnostic algorithms: (i) a training-free test-time controller that perturbs the base velocity with a single-pass update, and (ii) Adjoint Matching, a lightweight fine-tuning rule that regresses a control network to a backward adjoint signal while preserving base-model capabilities. The same formulation unifies prior attention heuristics, extends to diffusion models via a flow-diffusion correspondence, and provides the first fine-tuning route explicitly designed for multi-subject fidelity. Empirically, on Stable Diffusion 3.5, FLUX, and Stable Diffusion XL, both algorithms consistently improve multi-subject alignment while maintaining base-model style. Test-time control runs efficiently on commodity GPUs, and fine-tuned controllers trained on limited prompts generalize to unseen ones. We further highlight FOCUS (Flow Optimal Control for Unentangled Subjects), which achieves state-of-the-art multi-subject fidelity across models.

Continual domain shift poses a significant challenge in real-world applications, particularly in situations where labeled data is not available for new domains. The challenge of acquiring knowledge in this problem setting is referred to as unsupervised continual domain shift learning. Existing methods for domain adaptation and generalization have limitations in addressing this issue, as they focus either on adapting to a specific domain or generalizing to unseen domains, but not both. In this paper, we propose Complementary Domain Adaptation and Generalization (CoDAG), a simple yet effective learning framework that combines domain adaptation and generalization in a complementary manner to achieve three major goals of unsupervised continual domain shift learning: adapting to a current domain, generalizing to unseen domains, and preventing forgetting of previously seen domains. Our approach is model-agnostic, meaning that it is compatible with any existing domain adaptation and generalization algorithms. We evaluate CoDAG on several benchmark datasets and demonstrate that our model outperforms state-of-the-art models in all datasets and evaluation metrics, highlighting its effectiveness and robustness in handling unsupervised continual domain shift learning.

Recent agent frameworks and inference-time algorithms often struggle with complex planning problems due to limitations in verifying generated plans or reasoning and varying complexity of instances within a single task. Many existing methods for these tasks either perform task-level verification without considering constraints or apply inference-time algorithms without adapting to instance-level complexity. To address these limitations, we propose PlanGEN, a model-agnostic and easily scalable agent framework with three key components: constraint, verification, and selection agents. Specifically, our approach proposes constraint-guided iterative verification to enhance performance of inference-time algorithms--Best of N, Tree-of-Thought, and REBASE. In PlanGEN framework, the selection agent optimizes algorithm choice based on instance complexity, ensuring better adaptability to complex planning problems. Experimental results demonstrate significant improvements over the strongest baseline across multiple benchmarks, achieving state-of-the-art results on NATURAL PLAN (sim8%uparrow), OlympiadBench (sim4%uparrow), DocFinQA (sim7%uparrow), and GPQA (sim1%uparrow). Our key finding highlights that constraint-guided iterative verification improves inference-time algorithms, and adaptive selection further boosts performance on complex planning and reasoning problems.

Post-training quantization (PTQ) of large language models (LLMs) to extremely low bit-widths remains challenging due to the fundamental trade-off between computational efficiency and model expressiveness. While existing ultra-low-bit PTQ methods rely on binary approximations or complex compensation mechanisms, they suffer from either limited representational capacity or computational overhead that undermines their efficiency gains. We introduce PTQ to Trit-Planes (PTQTP), the first ternary-weight PTQ framework that decomposes weight matrices into structured ternary {-1, 0, 1} trit-planes using 2x1.58-bit representation. PTQTP achieves multiplication-free inference, identical to 1-bit quantization, while maintaining superior expressiveness through its novel structured decomposition. Our approach provides: (1) a theoretically grounded progressive approximation algorithm ensuring global weight consistency; (2) model-agnostic deployment across diverse modern LLMs without architectural modifications; and (3) uniform ternary operations that eliminate the need for mixed-precision or compensation schemes. Comprehensive experiments across LLaMA3.x and Qwen3 model families (0.6B-70B parameters) demonstrate that PTQTP significantly outperforms existing low-bit PTQ methods, achieving 82.4% mathematical reasoning retention versus 0% for competing approaches. PTQTP approaches and sometimes surpasses 1.58-bit quantization-aware training performance while requiring only single-hour quantization compared to 10-14 GPU days for training-based methods. These results establish PTQTP as a practical solution for efficient LLM deployment in resource-constrained environments.

Nearly all real world tasks are inherently partially observable, necessitating the use of memory in Reinforcement Learning (RL). Most model-free approaches summarize the trajectory into a latent Markov state using memory models borrowed from Supervised Learning (SL), even though RL tends to exhibit different training and efficiency characteristics. Addressing this discrepancy, we introduce Fast and Forgetful Memory, an algorithm-agnostic memory model designed specifically for RL. Our approach constrains the model search space via strong structural priors inspired by computational psychology. It is a drop-in replacement for recurrent neural networks (RNNs) in recurrent RL algorithms, achieving greater reward than RNNs across various recurrent benchmarks and algorithms without changing any hyperparameters. Moreover, Fast and Forgetful Memory exhibits training speeds two orders of magnitude faster than RNNs, attributed to its logarithmic time and linear space complexity. Our implementation is available at https://github.com/proroklab/ffm.

Handwriting recognition has seen significant success with the use of deep learning. However, a persistent shortcoming of neural networks is that they are not well-equipped to deal with shifting data distributions. In the field of handwritten text recognition (HTR), this shows itself in poor recognition accuracy for writers that are not similar to those seen during training. An ideal HTR model should be adaptive to new writing styles in order to handle the vast amount of possible writing styles. In this paper, we explore how HTR models can be made writer adaptive by using only a handful of examples from a new writer (e.g., 16 examples) for adaptation. Two HTR architectures are used as base models, using a ResNet backbone along with either an LSTM or Transformer sequence decoder. Using these base models, two methods are considered to make them writer adaptive: 1) model-agnostic meta-learning (MAML), an algorithm commonly used for tasks such as few-shot classification, and 2) writer codes, an idea originating from automatic speech recognition. Results show that an HTR-specific version of MAML known as MetaHTR improves performance compared to the baseline with a 1.4 to 2.0 improvement in word error rate (WER). The improvement due to writer adaptation is between 0.2 and 0.7 WER, where a deeper model seems to lend itself better to adaptation using MetaHTR than a shallower model. However, applying MetaHTR to larger HTR models or sentence-level HTR may become prohibitive due to its high computational and memory requirements. Lastly, writer codes based on learned features or Hinge statistical features did not lead to improved recognition performance.

We introduce RLang, a domain-specific language (DSL) for communicating domain knowledge to an RL agent. Unlike existing RL DSLs that ground to single elements of a decision-making formalism (e.g., the reward function or policy), RLang can specify information about every element of a Markov decision process. We define precise syntax and grounding semantics for RLang, and provide a parser that grounds RLang programs to an algorithm-agnostic partial world model and policy that can be exploited by an RL agent. We provide a series of example RLang programs demonstrating how different RL methods can exploit the resulting knowledge, encompassing model-free and model-based tabular algorithms, policy gradient and value-based methods, hierarchical approaches, and deep methods.

The goal of lifelong learning is to continuously learn from non-stationary distributions, where the non-stationarity is typically imposed by a sequence of distinct tasks. Prior works have mostly considered idealistic settings, where the identity of tasks is known at least at training. In this paper we focus on a fundamentally harder, so-called task-agnostic setting where the task identities are not known and the learning machine needs to infer them from the observations. Our algorithm, which we call TAME (Task-Agnostic continual learning using Multiple Experts), automatically detects the shift in data distributions and switches between task expert networks in an online manner. At training, the strategy for switching between tasks hinges on an extremely simple observation that for each new coming task there occurs a statistically-significant deviation in the value of the loss function that marks the onset of this new task. At inference, the switching between experts is governed by the selector network that forwards the test sample to its relevant expert network. The selector network is trained on a small subset of data drawn uniformly at random. We control the growth of the task expert networks as well as selector network by employing online pruning. Our experimental results show the efficacy of our approach on benchmark continual learning data sets, outperforming the previous task-agnostic methods and even the techniques that admit task identities at both training and testing, while at the same time using a comparable model size.

We propose the MAC-VO, a novel learning-based stereo VO that leverages the learned metrics-aware matching uncertainty for dual purposes: selecting keypoint and weighing the residual in pose graph optimization. Compared to traditional geometric methods prioritizing texture-affluent features like edges, our keypoint selector employs the learned uncertainty to filter out the low-quality features based on global inconsistency. In contrast to the learning-based algorithms that model the scale-agnostic diagonal weight matrix for covariance, we design a metrics-aware covariance model to capture the spatial error during keypoint registration and the correlations between different axes. Integrating this covariance model into pose graph optimization enhances the robustness and reliability of pose estimation, particularly in challenging environments with varying illumination, feature density, and motion patterns. On public benchmark datasets, MAC-VO outperforms existing VO algorithms and even some SLAM algorithms in challenging environments. The covariance map also provides valuable information about the reliability of the estimated poses, which can benefit decision-making for autonomous systems.

The existing active learning methods select the samples by evaluating the sample's uncertainty or its effect on the diversity of labeled datasets based on different task-specific or model-specific criteria. In this paper, we propose the Influence Selection for Active Learning(ISAL) which selects the unlabeled samples that can provide the most positive Influence on model performance. To obtain the Influence of the unlabeled sample in the active learning scenario, we design the Untrained Unlabeled sample Influence Calculation(UUIC) to estimate the unlabeled sample's expected gradient with which we calculate its Influence. To prove the effectiveness of UUIC, we provide both theoretical and experimental analyses. Since the UUIC just depends on the model gradients, which can be obtained easily from any neural network, our active learning algorithm is task-agnostic and model-agnostic. ISAL achieves state-of-the-art performance in different active learning settings for different tasks with different datasets. Compared with previous methods, our method decreases the annotation cost at least by 12%, 13% and 16% on CIFAR10, VOC2012 and COCO, respectively.

Intelligent agents must be generalists - showing the ability to quickly adapt and generalize to varying tasks. Within the framework of reinforcement learning (RL), model-based RL algorithms learn a task-agnostic dynamics model of the world, in principle allowing them to generalize to arbitrary rewards. However, one-step models naturally suffer from compounding errors, making them ineffective for problems with long horizons and large state spaces. In this work, we propose a novel class of models - generalized occupancy models (GOMs) - that retain the generality of model-based RL while avoiding compounding error. The key idea behind GOMs is to model the distribution of all possible long-term outcomes from a given state under the coverage of a stationary dataset, along with a policy that realizes a particular outcome from the given state. These models can then quickly be used to select the optimal action for arbitrary new tasks, without having to redo policy optimization. By directly modeling long-term outcomes, GOMs avoid compounding error while retaining generality across arbitrary reward functions. We provide a practical instantiation of GOMs using diffusion models and show its efficacy as a new class of transferable models, both theoretically and empirically across a variety of simulated robotics problems. Videos and code at https://weirdlabuw.github.io/gom/.

The Game of Life (Life), a well known algorithm within the broader class of cellular automata (CA), exhibits complex emergent dynamics, with extreme sensitivity to initial conditions. Modeling and predicting such intricate behavior without explicit knowledge of the system's underlying topology presents a significant challenge, motivating the development of algorithms that can generalize across various grid configurations and boundary conditions. We develop a decoder-only generative pretrained transformer model to solve this problem, showing that our model can simulate Life on a toroidal grid with no prior knowledge on the size of the grid, or its periodic boundary conditions (LifeGPT). LifeGPT is topology-agnostic with respect to its training data and our results show that a GPT model is capable of capturing the deterministic rules of a Turing-complete system with near-perfect accuracy, given sufficiently diverse training data. We also introduce the idea of an `autoregressive autoregressor' to recursively implement Life using LifeGPT. Our results pave the path towards true universal computation within a large language model (LLM) framework, synthesizing of mathematical analysis with natural language processing, and probing AI systems for situational awareness about the evolution of such algorithms without ever having to compute them. Similar GPTs could potentially solve inverse problems in multicellular self-assembly by extracting CA-compatible rulesets from real-world biological systems to create new predictive models, which would have significant consequences for the fields of bioinspired materials, tissue engineering, and architected materials design.

We propose a method for meta-learning reinforcement learning algorithms by searching over the space of computational graphs which compute the loss function for a value-based model-free RL agent to optimize. The learned algorithms are domain-agnostic and can generalize to new environments not seen during training. Our method can both learn from scratch and bootstrap off known existing algorithms, like DQN, enabling interpretable modifications which improve performance. Learning from scratch on simple classical control and gridworld tasks, our method rediscovers the temporal-difference (TD) algorithm. Bootstrapped from DQN, we highlight two learned algorithms which obtain good generalization performance over other classical control tasks, gridworld type tasks, and Atari games. The analysis of the learned algorithm behavior shows resemblance to recently proposed RL algorithms that address overestimation in value-based methods.

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

Large language models (LLMs) already excel at writing code in high-resource languages such as Python and JavaScript, yet stumble on low-resource languages that remain essential to science and engineering. Besides the obvious shortage of pre-training data, post-training itself is a bottleneck: every new language seems to require new datasets, test harnesses, and reinforcement-learning (RL) infrastructure. We introduce Agnostics, a language-agnostic post-training pipeline that eliminates this per-language engineering. The key idea is to judge code solely by its externally observable behavior, so a single verifier can test solutions written in any language. Concretely, we (i) use an LLM to rewrite existing unit-test datasets into an I/O format, (ii) supply a short configuration that tells the verifier how to compile and run a target language, and (iii) apply reinforcement learning with verifiable rewards (RLVR) in a robust code execution environment. Applied to five low-resource languages--Lua, Julia, R, OCaml, and Fortran--Agnostics (1) improves Qwen-3 4B to performance that rivals other 16B-70B open-weight models; (2) scales cleanly to larger and diverse model families (Qwen-3 8B, DeepSeek Coder 6.7B Instruct, Phi 4 Mini); and (3) for {le} 16B parameter models, sets new state-of-the-art pass@1 results on MultiPL-E and a new multi-language version LiveCodeBench that we introduce. We will release the language-agnostic training datasets (Ag-MBPP-X, Ag-Codeforces-X, Ag-LiveCodeBench-X), training code, and ready-to-use configurations, making RL post-training in any programming language as simple as editing a short YAML file.

Model-Agnostic Meta-Learning (MAML) has become increasingly popular for training models that can quickly adapt to new tasks via one or few stochastic gradient descent steps. However, the MAML objective is significantly more difficult to optimize compared to standard non-adaptive learning (NAL), and little is understood about how much MAML improves over NAL in terms of the fast adaptability of their solutions in various scenarios. We analytically address this issue in a linear regression setting consisting of a mixture of easy and hard tasks, where hardness is related to the rate that gradient descent converges on the task. Specifically, we prove that in order for MAML to achieve substantial gain over NAL, (i) there must be some discrepancy in hardness among the tasks, and (ii) the optimal solutions of the hard tasks must be closely packed with the center far from the center of the easy tasks optimal solutions. We also give numerical and analytical results suggesting that these insights apply to two-layer neural networks. Finally, we provide few-shot image classification experiments that support our insights for when MAML should be used and emphasize the importance of training MAML on hard tasks in practice.

Estimating the structure of directed acyclic graphs (DAGs, also known as Bayesian networks) is a challenging problem since the search space of DAGs is combinatorial and scales superexponentially with the number of nodes. Existing approaches rely on various local heuristics for enforcing the acyclicity constraint. In this paper, we introduce a fundamentally different strategy: We formulate the structure learning problem as a purely continuous optimization problem over real matrices that avoids this combinatorial constraint entirely. This is achieved by a novel characterization of acyclicity that is not only smooth but also exact. The resulting problem can be efficiently solved by standard numerical algorithms, which also makes implementation effortless. The proposed method outperforms existing ones, without imposing any structural assumptions on the graph such as bounded treewidth or in-degree. Code implementing the proposed algorithm is open-source and publicly available at https://github.com/xunzheng/notears.

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

Instruction-based Large Language Models (LLMs) have proven effective in numerous few-shot or zero-shot Natural Language Processing (NLP) tasks. However, creating human-annotated instruction data is time-consuming, expensive, and often limited in quantity and task diversity. Previous research endeavors have attempted to address this challenge by proposing frameworks capable of generating instructions in a semi-automated and task-agnostic manner directly from the model itself. Many of these efforts have relied on large API-only parameter-based models such as GPT-3.5 (175B), which are expensive, and subject to limits on a number of queries. This paper explores the performance of three open-source small LLMs such as LLaMA 2-7B, LLama 2-13B, and Mistral 7B, using a semi-automated framework, thereby reducing human intervention, effort, and cost required to generate an instruction dataset for fine-tuning LLMs. Furthermore, we demonstrate that incorporating a Reinforcement Learning (RL) based training algorithm into this LLMs-based framework leads to further enhancements. Our evaluation of the dataset reveals that these RL-based frameworks achieve a substantial improvements in 63-66% of the tasks compared to previous approaches.

Optimization can be found in many real-life applications. Designing an effective algorithm for a specific optimization problem typically requires a tedious amount of effort from human experts with domain knowledge and algorithm design skills. In this paper, we propose a novel approach called Algorithm Evolution using Large Language Model (AEL). It utilizes a large language model (LLM) to automatically generate optimization algorithms via an evolutionary framework. AEL does algorithm-level evolution without model training. Human effort and requirements for domain knowledge can be significantly reduced. We take constructive methods for the salesman traveling problem as a test example, we show that the constructive algorithm obtained by AEL outperforms simple hand-crafted and LLM-generated heuristics. Compared with other domain deep learning model-based algorithms, these methods exhibit excellent scalability across different problem sizes. AEL is also very different from previous attempts that utilize LLMs as search operators in algorithms.

Preference-based Reinforcement Learning (PbRL) is a paradigm in which an RL agent learns to optimize a task using pair-wise preference-based feedback over trajectories, rather than explicit reward signals. While PbRL has demonstrated practical success in fine-tuning language models, existing theoretical work focuses on regret minimization and fails to capture most of the practical frameworks. In this study, we fill in such a gap between theoretical PbRL and practical algorithms by proposing a theoretical reward-agnostic PbRL framework where exploratory trajectories that enable accurate learning of hidden reward functions are acquired before collecting any human feedback. Theoretical analysis demonstrates that our algorithm requires less human feedback for learning the optimal policy under preference-based models with linear parameterization and unknown transitions, compared to the existing theoretical literature. Specifically, our framework can incorporate linear and low-rank MDPs with efficient sample complexity. Additionally, we investigate reward-agnostic RL with action-based comparison feedback and introduce an efficient querying algorithm tailored to this scenario.

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

Enabling robots to autonomously navigate complex environments is essential for real-world deployment. Prior methods approach this problem by having the robot maintain an internal map of the world, and then use a localization and planning method to navigate through the internal map. However, these approaches often include a variety of assumptions, are computationally intensive, and do not learn from failures. In contrast, learning-based methods improve as the robot acts in the environment, but are difficult to deploy in the real-world due to their high sample complexity. To address the need to learn complex policies with few samples, we propose a generalized computation graph that subsumes value-based model-free methods and model-based methods, with specific instantiations interpolating between model-free and model-based. We then instantiate this graph to form a navigation model that learns from raw images and is sample efficient. Our simulated car experiments explore the design decisions of our navigation model, and show our approach outperforms single-step and N-step double Q-learning. We also evaluate our approach on a real-world RC car and show it can learn to navigate through a complex indoor environment with a few hours of fully autonomous, self-supervised training. Videos of the experiments and code can be found at github.com/gkahn13/gcg

In recent years, a variety of gradient-based first-order methods have been developed to solve bi-level optimization problems for learning applications. However, theoretical guarantees of these existing approaches heavily rely on the simplification that for each fixed upper-level variable, the lower-level solution must be a singleton (a.k.a., Lower-Level Singleton, LLS). In this work, we first design a counter-example to illustrate the invalidation of such LLS condition. Then by formulating BLPs from the view point of optimistic bi-level and aggregating hierarchical objective information, we establish Bi-level Descent Aggregation (BDA), a flexible and modularized algorithmic framework for generic bi-level optimization. Theoretically, we derive a new methodology to prove the convergence of BDA without the LLS condition. Our investigations also demonstrate that BDA is indeed compatible to a verify of particular first-order computation modules. Additionally, as an interesting byproduct, we also improve these conventional first-order bi-level schemes (under the LLS simplification). Particularly, we establish their convergences with weaker assumptions. Extensive experiments justify our theoretical results and demonstrate the superiority of the proposed BDA for different tasks, including hyper-parameter optimization and meta learning.

As language models scale up, it becomes increasingly expensive to verify research ideas because conclusions on small models do not trivially transfer to large ones. A possible solution is to establish a generic system that directly predicts some metrics for large models solely based on the results and hyperparameters from small models. Existing methods based on scaling laws require hyperparameter search on the largest models, which is impractical with limited resources. We address this issue by presenting our discoveries indicating that Maximal Update parametrization (Mup) enables accurate fitting of scaling laws for hyperparameters close to common loss basins, without any search. Thus, different models can be directly compared on large scales with loss prediction even before the training starts. We propose a new paradigm as a first step towards reliable academic research for any model scale without heavy computation. Code is publicly available at https://github.com/cofe-ai/Mu-scaling.

Reinforcement Learning (RL) has demonstrated tremendous empirical success across numerous challenging domains. However, we lack a strong theoretical understanding of the statistical complexity of RL in environments with large state spaces, where function approximation is required for sample-efficient learning. This thesis addresses this gap by rigorously examining the statistical complexity of RL with function approximation from a learning theoretic perspective. Departing from a long history of prior work, we consider the weakest form of function approximation, called agnostic policy learning, in which the learner seeks to find the best policy in a given class Pi, with no guarantee that Pi contains an optimal policy for the underlying task. We systematically explore agnostic policy learning along three key axes: environment access -- how a learner collects data from the environment; coverage conditions -- intrinsic properties of the underlying MDP measuring the expansiveness of state-occupancy measures for policies in the class Pi, and representational conditions -- structural assumptions on the class Pi itself. Within this comprehensive framework, we (1) design new learning algorithms with theoretical guarantees and (2) characterize fundamental performance bounds of any algorithm. Our results reveal significant statistical separations that highlight the power and limitations of agnostic policy learning.

We consider the problem of few-shot spoken word classification in a setting where a model is incrementally introduced to new word classes. This would occur in a user-defined keyword system where new words can be added as the system is used. In such a continual learning scenario, a model might start to misclassify earlier words as newer classes are added, i.e. catastrophic forgetting. To address this, we propose an extension to model-agnostic meta-learning (MAML): each inner learning loop, where a model "learns how to learn'' new classes, ends with a single gradient update using stored templates from all the classes that the model has already seen (one template per class). We compare this method to OML (another extension of MAML) in few-shot isolated-word classification experiments on Google Commands and FACC. Our method consistently outperforms OML in experiments where the number of shots and the final number of classes are varied.

Few-shot learning aims to transfer the knowledge acquired from training on a diverse set of tasks to unseen tasks from the same task distribution with a limited amount of labeled data. The underlying requirement for effective few-shot generalization is to learn a good representation of the task manifold. This becomes more difficult when only a limited number of tasks are available for training. In such a few-task few-shot setting, it is beneficial to explicitly preserve the local neighborhoods from the task manifold and exploit this to generate artificial tasks for training. To this end, we introduce the notion of interval bounds from the provably robust training literature to few-shot learning. The interval bounds are used to characterize neighborhoods around the training tasks. These neighborhoods can then be preserved by minimizing the distance between a task and its respective bounds. We then use a novel strategy to artificially form new tasks for training by interpolating between the available tasks and their respective interval bounds. We apply our framework to both model-agnostic meta-learning as well as prototype-based metric-learning paradigms. The efficacy of our proposed approach is evident from the improved performance on several datasets from diverse domains compared to current methods.

Although large pre-trained models of code have delivered significant advancements in various code processing tasks, there is an impediment to the wide and fluent adoption of these powerful models in software developers' daily workflow: these large models consume hundreds of megabytes of memory and run slowly on personal devices, which causes problems in model deployment and greatly degrades the user experience. It motivates us to propose Compressor, a novel approach that can compress the pre-trained models of code into extremely small models with negligible performance sacrifice. Our proposed method formulates the design of tiny models as simplifying the pre-trained model architecture: searching for a significantly smaller model that follows an architectural design similar to the original pre-trained model. Compressor proposes a genetic algorithm (GA)-based strategy to guide the simplification process. Prior studies found that a model with higher computational cost tends to be more powerful. Inspired by this insight, the GA algorithm is designed to maximize a model's Giga floating-point operations (GFLOPs), an indicator of the model computational cost, to satisfy the constraint of the target model size. Then, we use the knowledge distillation technique to train the small model: unlabelled data is fed into the large model and the outputs are used as labels to train the small model. We evaluate Compressor with two state-of-the-art pre-trained models, i.e., CodeBERT and GraphCodeBERT, on two important tasks, i.e., vulnerability prediction and clone detection. We use our method to compress pre-trained models to a size (3 MB), which is 160times smaller than the original size. The results show that compressed CodeBERT and GraphCodeBERT are 4.31times and 4.15times faster than the original model at inference, respectively. More importantly, ...

When considering a model architecture, there are several ways to reduce its memory footprint. Historically, popular approaches included selecting smaller architectures and creating sparse networks through pruning. More recently, randomized parameter-sharing (RPS) methods have gained traction for model compression at start of training. In this paper, we comprehensively assess the trade-off between memory and accuracy across RPS, pruning techniques, and building smaller models. Our findings demonstrate that RPS, which is both data and model-agnostic, consistently outperforms/matches smaller models and all moderately informed pruning strategies, such as MAG, SNIP, SYNFLOW, and GRASP, across the entire compression range. This advantage becomes particularly pronounced in higher compression scenarios. Notably, even when compared to highly informed pruning techniques like Lottery Ticket Rewinding (LTR), RPS exhibits superior performance in high compression settings. This points out inherent capacity advantage that RPS enjoys over sparse models. Theoretically, we establish RPS as a superior technique in terms of memory-efficient representation when compared to pruning for linear models. This paper argues in favor of paradigm shift towards RPS based models. During our rigorous evaluation of RPS, we identified issues in the state-of-the-art RPS technique ROAST, specifically regarding stability (ROAST's sensitivity to initialization hyperparameters, often leading to divergence) and Pareto-continuity (ROAST's inability to recover the accuracy of the original model at zero compression). We provably address both of these issues. We refer to the modified RPS, which incorporates our improvements, as STABLE-RPS.

This paper introduces Patched MOA (Mixture of Agents), an inference optimization technique that significantly enhances the performance of large language models (LLMs) across diverse software development tasks. We evaluate three inference optimization algorithms - Best of N, Mixture of Agents, and Monte Carlo Tree Search and demonstrate that Patched MOA can boost the performance of smaller models to surpass that of larger, more expensive models. Notably, our approach improves the gpt-4o-mini model's performance on the Arena-Hard-Auto benchmark by 15.52%, outperforming gpt-4-turbo at a fraction of the cost. We also apply Patched MOA to various software development workflows, showing consistent improvements in task completion rates. Our method is model-agnostic, transparent to end-users, and can be easily integrated into existing LLM pipelines. This work contributes to the growing field of LLM optimization, offering a cost-effective solution for enhancing model performance without the need for fine-tuning or larger models.

Reinforcement learning (RL) promises a framework for near-universal problem-solving. In practice however, RL algorithms are often tailored to specific benchmarks, relying on carefully tuned hyperparameters and algorithmic choices. Recently, powerful model-based RL methods have shown impressive general results across benchmarks but come at the cost of increased complexity and slow run times, limiting their broader applicability. In this paper, we attempt to find a unifying model-free deep RL algorithm that can address a diverse class of domains and problem settings. To achieve this, we leverage model-based representations that approximately linearize the value function, taking advantage of the denser task objectives used by model-based RL while avoiding the costs associated with planning or simulated trajectories. We evaluate our algorithm, MR.Q, on a variety of common RL benchmarks with a single set of hyperparameters and show a competitive performance against domain-specific and general baselines, providing a concrete step towards building general-purpose model-free deep RL algorithms.

Machine unlearning -- efficiently removing the effect of a small "forget set" of training data on a pre-trained machine learning model -- has recently attracted significant research interest. Despite this interest, however, recent work shows that existing machine unlearning techniques do not hold up to thorough evaluation in non-convex settings. In this work, we introduce a new machine unlearning technique that exhibits strong empirical performance even in such challenging settings. Our starting point is the perspective that the goal of unlearning is to produce a model whose outputs are statistically indistinguishable from those of a model re-trained on all but the forget set. This perspective naturally suggests a reduction from the unlearning problem to that of data attribution, where the goal is to predict the effect of changing the training set on a model's outputs. Thus motivated, we propose the following meta-algorithm, which we call Datamodel Matching (DMM): given a trained model, we (a) use data attribution to predict the output of the model if it were re-trained on all but the forget set points; then (b) fine-tune the pre-trained model to match these predicted outputs. In a simple convex setting, we show how this approach provably outperforms a variety of iterative unlearning algorithms. Empirically, we use a combination of existing evaluations and a new metric based on the KL-divergence to show that even in non-convex settings, DMM achieves strong unlearning performance relative to existing algorithms. An added benefit of DMM is that it is a meta-algorithm, in the sense that future advances in data attribution translate directly into better unlearning algorithms, pointing to a clear direction for future progress in unlearning.

We present AI-SARAH, a practical variant of SARAH. As a variant of SARAH, this algorithm employs the stochastic recursive gradient yet adjusts step-size based on local geometry. AI-SARAH implicitly computes step-size and efficiently estimates local Lipschitz smoothness of stochastic functions. It is fully adaptive, tune-free, straightforward to implement, and computationally efficient. We provide technical insight and intuitive illustrations on its design and convergence. We conduct extensive empirical analysis and demonstrate its strong performance compared with its classical counterparts and other state-of-the-art first-order methods in solving convex machine learning problems.

In deep learning, performance is strongly affected by the choice of architecture and hyperparameters. While there has been extensive work on automatic hyperparameter optimization for simple spaces, complex spaces such as the space of deep architectures remain largely unexplored. As a result, the choice of architecture is done manually by the human expert through a slow trial and error process guided mainly by intuition. In this paper we describe a framework for automatically designing and training deep models. We propose an extensible and modular language that allows the human expert to compactly represent complex search spaces over architectures and their hyperparameters. The resulting search spaces are tree-structured and therefore easy to traverse. Models can be automatically compiled to computational graphs once values for all hyperparameters have been chosen. We can leverage the structure of the search space to introduce different model search algorithms, such as random search, Monte Carlo tree search (MCTS), and sequential model-based optimization (SMBO). We present experiments comparing the different algorithms on CIFAR-10 and show that MCTS and SMBO outperform random search. In addition, these experiments show that our framework can be used effectively for model discovery, as it is possible to describe expressive search spaces and discover competitive models without much effort from the human expert. Code for our framework and experiments has been made publicly available.

Trainable layers such as convolutional building blocks are the standard network design choices by learning parameters to capture the global context through successive spatial operations. When designing an efficient network, trainable layers such as the depthwise convolution is the source of efficiency in the number of parameters and FLOPs, but there was little improvement to the model speed in practice. This paper argues that simple built-in parameter-free operations can be a favorable alternative to the efficient trainable layers replacing spatial operations in a network architecture. We aim to break the stereotype of organizing the spatial operations of building blocks into trainable layers. Extensive experimental analyses based on layer-level studies with fully-trained models and neural architecture searches are provided to investigate whether parameter-free operations such as the max-pool are functional. The studies eventually give us a simple yet effective idea for redesigning network architectures, where the parameter-free operations are heavily used as the main building block without sacrificing the model accuracy as much. Experimental results on the ImageNet dataset demonstrate that the network architectures with parameter-free operations could enjoy the advantages of further efficiency in terms of model speed, the number of the parameters, and FLOPs. Code and ImageNet pretrained models are available at https://github.com/naver-ai/PfLayer.

Automated Planning algorithms require a model of the domain that specifies the preconditions and effects of each action. Obtaining such a domain model is notoriously hard. Algorithms for learning domain models exist, yet it remains unclear whether learning a domain model and planning is an effective approach for numeric planning environments, i.e., where states include discrete and numeric state variables. In this work, we explore the benefits of learning a numeric domain model and compare it with alternative model-free solutions. As a case study, we use two tasks in Minecraft, a popular sandbox game that has been used as an AI challenge. First, we consider an offline learning setting, where a set of expert trajectories are available to learn from. This is the standard setting for learning domain models. We used the Numeric Safe Action Model Learning (NSAM) algorithm to learn a numeric domain model and solve new problems with the learned domain model and a numeric planner. We call this model-based solution NSAM_(+p), and compare it to several model-free Imitation Learning (IL) and Offline Reinforcement Learning (RL) algorithms. Empirical results show that some IL algorithms can learn faster to solve simple tasks, while NSAM_(+p) allows solving tasks that require long-term planning and enables generalizing to solve problems in larger environments. Then, we consider an online learning setting, where learning is done by moving an agent in the environment. For this setting, we introduce RAMP. In RAMP, observations collected during the agent's execution are used to simultaneously train an RL policy and learn a planning domain action model. This forms a positive feedback loop between the RL policy and the learned domain model. We demonstrate experimentally the benefits of using RAMP, showing that it finds more efficient plans and solves more problems than several RL baselines.

Recent Large-Language Models (LLMs) pruning methods typically operate at the post-training phase without the expensive weight finetuning, however, their pruning criteria often rely on heuristically hand-crafted metrics, potentially leading to suboptimal performance. We instead propose a novel optimization-based structural pruning that learns the pruning masks in a probabilistic space directly by optimizing the loss of the pruned model. To preserve efficiency, our method eliminates the back-propagation through the LLM per se during optimization, requiring only the forward pass of the LLM. We achieve this by learning an underlying Bernoulli distribution to sample binary pruning masks, where we decouple the Bernoulli parameters from LLM loss, facilitating efficient optimization via policy gradient estimator without back-propagation. Thus, our method can 1) support global and heterogeneous pruning (i.e., automatically determine different redundancy for different layers), and 2) optionally initialize with a metric-based method (for our Bernoulli distributions). Extensive experiments conducted on LLaMA, LLaMA-2, LLaMA-3, Vicuna, and Mistral models using the C4 and WikiText2 datasets demonstrate the promising performance of our method in efficiency and effectiveness. Code is available at https://github.com/ethanygao/backprop-free_LLM_pruning.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

We study variance-dependent regret bounds for Markov decision processes (MDPs). Algorithms with variance-dependent regret guarantees can automatically exploit environments with low variance (e.g., enjoying constant regret on deterministic MDPs). The existing algorithms are either variance-independent or suboptimal. We first propose two new environment norms to characterize the fine-grained variance properties of the environment. For model-based methods, we design a variant of the MVP algorithm (Zhang et al., 2021a). We apply new analysis techniques to demonstrate that this algorithm enjoys variance-dependent bounds with respect to the norms we propose. In particular, this bound is simultaneously minimax optimal for both stochastic and deterministic MDPs, the first result of its kind. We further initiate the study on model-free algorithms with variance-dependent regret bounds by designing a reference-function-based algorithm with a novel capped-doubling reference update schedule. Lastly, we also provide lower bounds to complement our upper bounds.

ML-augmented algorithms utilize predictions to achieve performance beyond their worst-case bounds. Producing these predictions might be a costly operation -- this motivated Im et al. '22 to introduce the study of algorithms which use predictions parsimoniously. We design parsimonious algorithms for caching and MTS with action predictions, proposed by Antoniadis et al. '20, focusing on the parameters of consistency (performance with perfect predictions) and smoothness (dependence of their performance on the prediction error). Our algorithm for caching is 1-consistent, robust, and its smoothness deteriorates with the decreasing number of available predictions. We propose an algorithm for general MTS whose consistency and smoothness both scale linearly with the decreasing number of predictions. Without the restriction on the number of available predictions, both algorithms match the earlier guarantees achieved by Antoniadis et al. '20.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

Iterative methods are ubiquitous in large-scale scientific computing applications, and a number of approaches based on meta-learning have been recently proposed to accelerate them. However, a systematic study of these approaches and how they differ from meta-learning is lacking. In this paper, we propose a framework to analyze such learning-based acceleration approaches, where one can immediately identify a departure from classical meta-learning. We show that this departure may lead to arbitrary deterioration of model performance. Based on our analysis, we introduce a novel training method for learning-based acceleration of iterative methods. Furthermore, we theoretically prove that the proposed method improves upon the existing methods, and demonstrate its significant advantage and versatility through various numerical applications.

In this paper, we consider the problem of Iterative Machine Teaching (IMT), where the teacher provides examples to the learner iteratively such that the learner can achieve fast convergence to a target model. However, existing IMT algorithms are solely based on parameterized families of target models. They mainly focus on convergence in the parameter space, resulting in difficulty when the target models are defined to be functions without dependency on parameters. To address such a limitation, we study a more general task -- Nonparametric Iterative Machine Teaching (NIMT), which aims to teach nonparametric target models to learners in an iterative fashion. Unlike parametric IMT that merely operates in the parameter space, we cast NIMT as a functional optimization problem in the function space. To solve it, we propose both random and greedy functional teaching algorithms. We obtain the iterative teaching dimension (ITD) of the random teaching algorithm under proper assumptions, which serves as a uniform upper bound of ITD in NIMT. Further, the greedy teaching algorithm has a significantly lower ITD, which reaches a tighter upper bound of ITD in NIMT. Finally, we verify the correctness of our theoretical findings with extensive experiments in nonparametric scenarios.

Classifier-Free Guidance (CFG) has been a default technique in various visual generative models, yet it requires inference from both conditional and unconditional models during sampling. We propose to build visual models that are free from guided sampling. The resulting algorithm, Guidance-Free Training (GFT), matches the performance of CFG while reducing sampling to a single model, halving the computational cost. Unlike previous distillation-based approaches that rely on pretrained CFG networks, GFT enables training directly from scratch. GFT is simple to implement. It retains the same maximum likelihood objective as CFG and differs mainly in the parameterization of conditional models. Implementing GFT requires only minimal modifications to existing codebases, as most design choices and hyperparameters are directly inherited from CFG. Our extensive experiments across five distinct visual models demonstrate the effectiveness and versatility of GFT. Across domains of diffusion, autoregressive, and masked-prediction modeling, GFT consistently achieves comparable or even lower FID scores, with similar diversity-fidelity trade-offs compared with CFG baselines, all while being guidance-free. Code will be available at https://github.com/thu-ml/GFT.

We propose a novel approach to scaling LLM inference for code generation. We frame code generation as a black box optimization problem within the code space, and employ optimization-inspired techniques to enhance exploration. Specifically, we introduce Scattered Forest Search to enhance solution diversity while searching for solutions. Our theoretical analysis illustrates how these methods avoid local optima during optimization. Extensive experiments on HumanEval, MBPP, APPS, CodeContests, and Leetcode reveal significant performance improvements. For instance, our method achieves a pass@1 rate of 67.1% on HumanEval+ and 87.2% on HumanEval with GPT-3.5, marking improvements of 8.6% and 4.3% over the state-of-the-art, while also halving the iterations needed to find the correct solution. Furthermore, our method scales more efficiently than existing search techniques, including tree search, line search, and repeated sampling.

We study the cost of overfitting in noisy kernel ridge regression (KRR), which we define as the ratio between the test error of the interpolating ridgeless model and the test error of the optimally-tuned model. We take an "agnostic" view in the following sense: we consider the cost as a function of sample size for any target function, even if the sample size is not large enough for consistency or the target is outside the RKHS. We analyze the cost of overfitting under a Gaussian universality ansatz using recently derived (non-rigorous) risk estimates in terms of the task eigenstructure. Our analysis provides a more refined characterization of benign, tempered and catastrophic overfitting (cf. Mallinar et al. 2022).

Modern machine learning requires system designers to specify aspects of the learning pipeline, such as losses, architectures, and optimizers. Meta-learning, or learning-to-learn, instead aims to learn those aspects, and promises to unlock greater capabilities with less manual effort. One particularly ambitious goal of meta-learning is to train general-purpose in-context learning algorithms from scratch, using only black-box models with minimal inductive bias. Such a model takes in training data, and produces test-set predictions across a wide range of problems, without any explicit definition of an inference model, training loss, or optimization algorithm. In this paper we show that Transformers and other black-box models can be meta-trained to act as general-purpose in-context learners. We characterize transitions between algorithms that generalize, algorithms that memorize, and algorithms that fail to meta-train at all, induced by changes in model size, number of tasks, and meta-optimization. We further show that the capabilities of meta-trained algorithms are bottlenecked by the accessible state size (memory) determining the next prediction, unlike standard models which are thought to be bottlenecked by parameter count. Finally, we propose practical interventions such as biasing the training distribution that improve the meta-training and meta-generalization of general-purpose in-context learning algorithms.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

We present a novel application of evolutionary algorithms to automate the creation of powerful foundation models. While model merging has emerged as a promising approach for LLM development due to its cost-effectiveness, it currently relies on human intuition and domain knowledge, limiting its potential. Here, we propose an evolutionary approach that overcomes this limitation by automatically discovering effective combinations of diverse open-source models, harnessing their collective intelligence without requiring extensive additional training data or compute. Our approach operates in both parameter space and data flow space, allowing for optimization beyond just the weights of the individual models. This approach even facilitates cross-domain merging, generating models like a Japanese LLM with Math reasoning capabilities. Surprisingly, our Japanese Math LLM achieved state-of-the-art performance on a variety of established Japanese LLM benchmarks, even surpassing models with significantly more parameters, despite not being explicitly trained for such tasks. Furthermore, a culturally-aware Japanese VLM generated through our approach demonstrates its effectiveness in describing Japanese culture-specific content, outperforming previous Japanese VLMs. This work not only contributes new state-of-the-art models back to the open-source community, but also introduces a new paradigm for automated model composition, paving the way for exploring alternative, efficient approaches to foundation model development.

Evaluating language models fairly is becoming harder as static benchmarks available on the internet risk contamination by training data. This makes it unclear whether models are truly reasoning or just recalling answers. In this paper, we introduce BeyondBench, an evaluation framework that avoids this problem by using algorithmic problem generation. Unlike traditional benchmarks that risk contamination from internet-scale training data, BeyondBench creates mathematically grounded problems on the fly, ensuring each test remains fresh and uncontaminated. Our framework covers 44 algorithmic tasks with a total of 117 variations, grouped into three difficulty levels: the Easy Suite (29 tasks) for basic arithmetic and statistics, the Medium Suite (5 tasks, 49 variations) for sequence patterns and reasoning, and the Hard Suite (10 tasks, 68 variations) tackling NP-complete and constraint satisfaction problems. Each task generates problems from a combinatorial space larger than 10^15 unique instances, with solutions verified deterministically by mathematical proofs. We evaluated 101 language models, including 85 open-source and 16 closed-source models, spanning sizes from 0.5B to 141B parameters and multiple quantization schemes. Our results show consistent reasoning deficiencies across model families, with performance degrading sharply as problem complexity increases from polynomial to exponential. In our Hard Suite evaluations, models such as Gemini-2.5-pro, Llama-3.3-70B, and Qwen2.5-72B achieved average accuracies of 56.38%, 26.91%, and 33.60%, respectively. Moreover, we observe that performance drops drastically without tool usage, with GPT-5, GPT-5-mini, and GPT-5-nano showing a decline of 16.81%, 28.05%, and 47.59% accuracy on the hard suite. Our leaderboard is publicly available at https://ctrl-gaurav.github.io/BeyondBench/

The study of hardest and easiest fitness landscapes is an active area of research. Recently, Kaufmann, Larcher, Lengler and Zou conjectured that for the self-adjusting (1,lambda)-EA, Adversarial Dynamic BinVal (ADBV) is the hardest dynamic monotone function to optimize. We introduce the function Switching Dynamic BinVal (SDBV) which coincides with ADBV whenever the number of remaining zeros in the search point is strictly less than n/2, where n denotes the dimension of the search space. We show, using a combinatorial argument, that for the (1+1)-EA with any mutation rate p in [0,1], SDBV is drift-minimizing among the class of dynamic monotone functions. Our construction provides the first explicit example of an instance of the partially-ordered evolutionary algorithm (PO-EA) model with parameterized pessimism introduced by Colin, Doerr and F\'erey, building on work of Jansen. We further show that the (1+1)-EA optimizes SDBV in Theta(n^{3/2}) generations. Our simulations demonstrate matching runtimes for both static and self-adjusting (1,lambda) and (1+lambda)-EA. We further show, using an example of fixed dimension, that drift-minimization does not equal maximal runtime.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

We study the representation complexity of model-based and model-free reinforcement learning (RL) in the context of circuit complexity. We prove theoretically that there exists a broad class of MDPs such that their underlying transition and reward functions can be represented by constant depth circuits with polynomial size, while the optimal Q-function suffers an exponential circuit complexity in constant-depth circuits. By drawing attention to the approximation errors and building connections to complexity theory, our theory provides unique insights into why model-based algorithms usually enjoy better sample complexity than model-free algorithms from a novel representation complexity perspective: in some cases, the ground-truth rule (model) of the environment is simple to represent, while other quantities, such as Q-function, appear complex. We empirically corroborate our theory by comparing the approximation error of the transition kernel, reward function, and optimal Q-function in various Mujoco environments, which demonstrates that the approximation errors of the transition kernel and reward function are consistently lower than those of the optimal Q-function. To the best of our knowledge, this work is the first to study the circuit complexity of RL, which also provides a rigorous framework for future research.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Nesterov's accelerated gradient (AG) is a popular technique to optimize objective functions comprising two components: a convex loss and a penalty function. While AG methods perform well for convex penalties, such as the LASSO, convergence issues may arise when it is applied to nonconvex penalties, such as SCAD. A recent proposal generalizes Nesterov's AG method to the nonconvex setting. The proposed algorithm requires specification of several hyperparameters for its practical application. Aside from some general conditions, there is no explicit rule for selecting the hyperparameters, and how different selection can affect convergence of the algorithm. In this article, we propose a hyperparameter setting based on the complexity upper bound to accelerate convergence, and consider the application of this nonconvex AG algorithm to high-dimensional linear and logistic sparse learning problems. We further establish the rate of convergence and present a simple and useful bound to characterize our proposed optimal damping sequence. Simulation studies show that convergence can be made, on average, considerably faster than that of the conventional proximal gradient algorithm. Our experiments also show that the proposed method generally outperforms the current state-of-the-art methods in terms of signal recovery.

Learning heuristics for vehicle routing problems (VRPs) has gained much attention due to the less reliance on hand-crafted rules. However, existing methods are typically trained and tested on the same task with a fixed size and distribution (of nodes), and hence suffer from limited generalization performance. This paper studies a challenging yet realistic setting, which considers generalization across both size and distribution in VRPs. We propose a generic meta-learning framework, which enables effective training of an initialized model with the capability of fast adaptation to new tasks during inference. We further develop a simple yet efficient approximation method to reduce the training overhead. Extensive experiments on both synthetic and benchmark instances of the traveling salesman problem (TSP) and capacitated vehicle routing problem (CVRP) demonstrate the effectiveness of our method. The code is available at: https://github.com/RoyalSkye/Omni-VRP.

We investigate the problem of stochastic, combinatorial multi-armed bandits where the learner only has access to bandit feedback and the reward function can be non-linear. We provide a general framework for adapting discrete offline approximation algorithms into sublinear alpha-regret methods that only require bandit feedback, achieving Oleft(T^2{3}log(T)^1{3}right) expected cumulative alpha-regret dependence on the horizon T. The framework only requires the offline algorithms to be robust to small errors in function evaluation. The adaptation procedure does not even require explicit knowledge of the offline approximation algorithm -- the offline algorithm can be used as black box subroutine. To demonstrate the utility of the proposed framework, the proposed framework is applied to multiple problems in submodular maximization, adapting approximation algorithms for cardinality and for knapsack constraints. The new CMAB algorithms for knapsack constraints outperform a full-bandit method developed for the adversarial setting in experiments with real-world data.

This systematic review explores the application of Large Language Models (LLMs) in Combinatorial Optimization (CO). We report our findings using the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. We conduct a literature search via Scopus and Google Scholar, examining over 2,000 publications. We assess publications against four inclusion and four exclusion criteria related to their language, research focus, publication year, and type. Eventually, we select 103 studies. We classify these studies into semantic categories and topics to provide a comprehensive overview of the field, including the tasks performed by LLMs, the architectures of LLMs, the existing datasets specifically designed for evaluating LLMs in CO, and the field of application. Finally, we identify future directions for leveraging LLMs in this field.

We begin the study of list-decodable linear regression using batches. In this setting only an alpha in (0,1] fraction of the batches are genuine. Each genuine batch contains ge n i.i.d. samples from a common unknown distribution and the remaining batches may contain arbitrary or even adversarial samples. We derive a polynomial time algorithm that for any nge tilde Omega(1/alpha) returns a list of size mathcal O(1/alpha^2) such that one of the items in the list is close to the true regression parameter. The algorithm requires only mathcal{O}(d/alpha^2) genuine batches and works under fairly general assumptions on the distribution. The results demonstrate the utility of batch structure, which allows for the first polynomial time algorithm for list-decodable regression, which may be impossible for the non-batch setting, as suggested by a recent SQ lower bound diakonikolas2021statistical for the non-batch setting.

In the domain of model-based engineering, models are essential components that enable system design and analysis. Traditionally, the creation of these models has been a manual process requiring not only deep modeling expertise but also substantial domain knowledge of target systems. With the rapid advancement of generative artificial intelligence, large language models (LLMs) show potential for automating model generation. This work explores the generation of instance models using LLMs, focusing specifically on producing XMI-based instance models from Ecore metamodels and natural language specifications. We observe that current LLMs struggle to directly generate valid XMI models. To address this, we propose a two-step approach: first, using LLMs to produce a simplified structured output containing all necessary instance model information, namely a conceptual instance model, and then compiling this intermediate representation into a valid XMI file. The conceptual instance model is format-independent, allowing it to be transformed into various modeling formats via different compilers. The feasibility of the proposed method has been demonstrated using several LLMs, including GPT-4o, o1-preview, Llama 3.1 (8B and 70B). Results show that the proposed method significantly improves the usability of LLMs for instance model generation tasks. Notably, the smaller open-source model, Llama 3.1 70B, demonstrated performance comparable to proprietary GPT models within the proposed framework.

Sequential models, such as Recurrent Neural Networks and Neural Ordinary Differential Equations, have long suffered from slow training due to their inherent sequential nature. For many years this bottleneck has persisted, as many thought sequential models could not be parallelized. We challenge this long-held belief with our parallel algorithm that accelerates GPU evaluation of sequential models by up to 3 orders of magnitude faster without compromising output accuracy. The algorithm does not need any special structure in the sequential models' architecture, making it applicable to a wide range of architectures. Using our method, training sequential models can be more than 10 times faster than the common sequential method without any meaningful difference in the training results. Leveraging this accelerated training, we discovered the efficacy of the Gated Recurrent Unit in a long time series classification problem with 17k time samples. By overcoming the training bottleneck, our work serves as the first step to unlock the potential of non-linear sequential models for long sequence problems.

We propose a general two-stage algorithm that enjoys a provable scaling law for the test-time compute of large language models (LLMs). Given an input problem, the proposed algorithm first generates N candidate solutions, and then chooses the best one via a multiple-round knockout tournament where each pair of candidates are compared for K times and only the winners move on to the next round. In a minimalistic implementation, both stages can be executed with a black-box LLM alone and nothing else (e.g., no external verifier or reward model), and a total of N times (K + 1) highly parallelizable LLM calls are needed for solving an input problem. Assuming that a generated candidate solution is correct with probability p_{gen} > 0 and a comparison between a pair of correct and incorrect solutions identifies the right winner with probability p_{comp} > 0.5 (i.e., better than a random guess), we prove theoretically that the failure probability of the proposed algorithm decays to zero exponentially with respect to N and K: $P(final output is incorrect) le (1 - p_{gen})^N + lceil log_2 N rceil e^{-2 K (p_{comp} - 0.5)^2}.$ Our empirical results with the challenging MMLU-Pro benchmark validate the technical assumptions, as well as the efficacy of the proposed algorithm and the gains from scaling up its test-time compute.

The rapid development of AI systems has been greatly influenced by the emergence of foundation models. A common approach for targeted problems involves fine-tuning these pre-trained foundation models for specific target tasks, resulting in a rapid spread of models fine-tuned across a diverse array of tasks. This work focuses on the problem of merging multiple fine-tunings of the same foundation model derived from a spectrum of auxiliary tasks. We introduce a new simple method, Model Breadcrumbs, which consists of a sparsely defined set of weights that carve out a trajectory within the weight space of a pre-trained model, enhancing task performance when traversed. These breadcrumbs are constructed by subtracting the weights from a pre-trained model before and after fine-tuning, followed by a sparsification process that eliminates weight outliers and negligible perturbations. Our experiments demonstrate the effectiveness of Model Breadcrumbs to simultaneously improve performance across multiple tasks. This contribution aligns with the evolving paradigm of updatable machine learning, reminiscent of the collaborative principles underlying open-source software development, fostering a community-driven effort to reliably update machine learning models. Our method is shown to be more efficient and unlike previous proposals does not require hyperparameter tuning for each new task added. Through extensive experimentation involving various models, tasks, and modalities we establish that integrating Model Breadcrumbs offers a simple, efficient, and highly effective approach for constructing multi-task models and facilitating updates to foundation models.

The success of the machine learning field has reliably depended on training on large datasets. While effective, this trend comes at an extraordinary cost. This is due to two deeply intertwined factors: the size of models and the size of datasets. While promising research efforts focus on reducing the size of models, the other half of the equation remains fairly mysterious. Indeed, it is surprising that the standard approach to training remains to iterate over and over, uniformly sampling the training dataset. In this paper we explore a series of alternative training paradigms that leverage insights from hard-data-mining and dropout, simple enough to implement and use that can become the new training standard. The proposed Progressive Data Dropout reduces the number of effective epochs to as little as 12.4% of the baseline. This savings actually do not come at any cost for accuracy. Surprisingly, the proposed method improves accuracy by up to 4.82%. Our approach requires no changes to model architecture or optimizer, and can be applied across standard training pipelines, thus posing an excellent opportunity for wide adoption. Code can be found here: https://github.com/bazyagami/LearningWithRevision

Learning compatible representations enables the interchangeable use of semantic features as models are updated over time. This is particularly relevant in search and retrieval systems where it is crucial to avoid reprocessing of the gallery images with the updated model. While recent research has shown promising empirical evidence, there is still a lack of comprehensive theoretical understanding about learning compatible representations. In this paper, we demonstrate that the stationary representations learned by the d-Simplex fixed classifier optimally approximate compatibility representation according to the two inequality constraints of its formal definition. This not only establishes a solid foundation for future works in this line of research but also presents implications that can be exploited in practical learning scenarios. An exemplary application is the now-standard practice of downloading and fine-tuning new pre-trained models. Specifically, we show the strengths and critical issues of stationary representations in the case in which a model undergoing sequential fine-tuning is asynchronously replaced by downloading a better-performing model pre-trained elsewhere. Such a representation enables seamless delivery of retrieval service (i.e., no reprocessing of gallery images) and offers improved performance without operational disruptions during model replacement. Code available at: https://github.com/miccunifi/iamcl2r.

We initiate a formal investigation into the design and analysis of LLM-based algorithms, i.e. algorithms that contain one or multiple calls of large language models (LLMs) as sub-routines and critically rely on the capabilities of LLMs. While LLM-based algorithms, ranging from basic LLM calls with prompt engineering to complicated LLM-powered agent systems and compound AI systems, have achieved remarkable empirical success, the design and optimization of them have mostly relied on heuristics and trial-and-errors, which is largely due to a lack of formal and analytical study for these algorithms. To fill this gap, we start by identifying the computational-graph representation of LLM-based algorithms, the design principle of task decomposition, and some key abstractions, which then facilitate our formal analysis for the accuracy and efficiency of LLM-based algorithms, despite the black-box nature of LLMs. Through extensive analytical and empirical investigation in a series of case studies, we demonstrate that the proposed framework is broadly applicable to a wide range of scenarios and diverse patterns of LLM-based algorithms, such as parallel, hierarchical and recursive task decomposition. Our proposed framework holds promise for advancing LLM-based algorithms, by revealing the reasons behind curious empirical phenomena, guiding the choices of hyperparameters, predicting the empirical performance of algorithms, and inspiring new algorithm design. To promote further study of LLM-based algorithms, we release our source code at https://github.com/modelscope/agentscope/tree/main/examples/paper_llm_based_algorithm.

Recently, an intriguing class of non-convex optimization problems has emerged in the context of learning directed acyclic graphs (DAGs). These problems involve minimizing a given loss or score function, subject to a non-convex continuous constraint that penalizes the presence of cycles in a graph. In this work, we delve into the optimization challenges associated with this class of non-convex programs. To address these challenges, we propose a bi-level algorithm that leverages the non-convex constraint in a novel way. The outer level of the algorithm optimizes over topological orders by iteratively swapping pairs of nodes within the topological order of a DAG. A key innovation of our approach is the development of an effective method for generating a set of candidate swapping pairs for each iteration. At the inner level, given a topological order, we utilize off-the-shelf solvers that can handle linear constraints. The key advantage of our proposed algorithm is that it is guaranteed to find a local minimum or a KKT point under weaker conditions compared to previous work and finds solutions with lower scores. Extensive experiments demonstrate that our method outperforms state-of-the-art approaches in terms of achieving a better score. Additionally, our method can also be used as a post-processing algorithm to significantly improve the score of other algorithms. Code implementing the proposed method is available at https://github.com/duntrain/topo.

The goal of machine learning is generalization. While the No Free Lunch Theorem states that we cannot obtain theoretical guarantees for generalization without further assumptions, in practice we observe that simple models which explain the training data generalize best: a principle called Occam's razor. Despite the need for simple models, most current approaches in machine learning only minimize the training error, and at best indirectly promote simplicity through regularization or architecture design. Here, we draw a connection between Occam's razor and in-context learning: an emergent ability of certain sequence models like Transformers to learn at inference time from past observations in a sequence. In particular, we show that the next-token prediction loss used to train in-context learners is directly equivalent to a data compression technique called prequential coding, and that minimizing this loss amounts to jointly minimizing both the training error and the complexity of the model that was implicitly learned from context. Our theory and the empirical experiments we use to support it not only provide a normative account of in-context learning, but also elucidate the shortcomings of current in-context learning methods, suggesting ways in which they can be improved. We make our code available at https://github.com/3rdCore/PrequentialCode.

We consider a family of algorithms that successively sample and minimize simple stochastic models of the objective function. We show that under reasonable conditions on approximation quality and regularity of the models, any such algorithm drives a natural stationarity measure to zero at the rate O(k^{-1/4}). As a consequence, we obtain the first complexity guarantees for the stochastic proximal point, proximal subgradient, and regularized Gauss-Newton methods for minimizing compositions of convex functions with smooth maps. The guiding principle, underlying the complexity guarantees, is that all algorithms under consideration can be interpreted as approximate descent methods on an implicit smoothing of the problem, given by the Moreau envelope. Specializing to classical circumstances, we obtain the long-sought convergence rate of the stochastic projected gradient method, without batching, for minimizing a smooth function on a closed convex set.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

Knowledge distillation (KD) methods compress large models into smaller students with manually-designed student architectures given pre-specified computational cost. This requires several trials to find a viable student, and further repeating the process for each student or computational budget change. We use Neural Architecture Search (NAS) to automatically distill several compressed students with variable cost from a large model. Current works train a single SuperLM consisting of millions of subnetworks with weight-sharing, resulting in interference between subnetworks of different sizes. Our framework AutoDistil addresses above challenges with the following steps: (a) Incorporates inductive bias and heuristics to partition Transformer search space into K compact sub-spaces (K=3 for typical student sizes of base, small and tiny); (b) Trains one SuperLM for each sub-space using task-agnostic objective (e.g., self-attention distillation) with weight-sharing of students; (c) Lightweight search for the optimal student without re-training. Fully task-agnostic training and search allow students to be reused for fine-tuning on any downstream task. Experiments on GLUE benchmark against state-of-the-art KD and NAS methods demonstrate AutoDistil to outperform leading compression techniques with upto 2.7x reduction in computational cost and negligible loss in task performance.

Large foundation models have demonstrated a great ability to achieve general human-level intelligence far beyond traditional approaches. As the technique keeps attracting attention from the AI community, more and more large foundation models have become publically available. However, most of those models exhibit a major deficiency in specialized-task applications, where the step of finetuning is still required for obtaining satisfactory performance. As the number of available models and specialized tasks keeps growing, the job of general finetuning becomes highly nontrivial. In this paper, we take the first step to address this issue. We introduce an extensible and lightweight toolkit, LMFlow, which aims to simplify the finetuning and inference of general large foundation models. LMFlow offers a complete finetuning workflow for a large foundation model to support personalized training with limited computing resources. Furthermore, it supports continuous pretraining, instruction tuning, parameter-efficient finetuning, alignment tuning, and large model inference, along with carefully designed and extensible APIs. This toolkit has been thoroughly tested and is available at https://github.com/OptimalScale/LMFlow.

Training deep networks requires various design decisions regarding for instance their architecture, data augmentation, or optimization. In this work, we find these training variations to result in networks learning unique feature sets from the data. Using public model libraries comprising thousands of models trained on canonical datasets like ImageNet, we observe that for arbitrary pairings of pretrained models, one model extracts significant data context unavailable in the other -- independent of overall performance. Given any arbitrary pairing of pretrained models and no external rankings (such as separate test sets, e.g. due to data privacy), we investigate if it is possible to transfer such "complementary" knowledge from one model to another without performance degradation -- a task made particularly difficult as additional knowledge can be contained in stronger, equiperformant or weaker models. Yet facilitating robust transfer in scenarios agnostic to pretrained model pairings would unlock auxiliary gains and knowledge fusion from any model repository without restrictions on model and problem specifics - including from weaker, lower-performance models. This work therefore provides an initial, in-depth exploration on the viability of such general-purpose knowledge transfer. Across large-scale experiments, we first reveal the shortcomings of standard knowledge distillation techniques, and then propose a much more general extension through data partitioning for successful transfer between nearly all pretrained models, which we show can also be done unsupervised. Finally, we assess both the scalability and impact of fundamental model properties on successful model-agnostic knowledge transfer.

We propose a novel approach to addressing two fundamental challenges in Model-based Reinforcement Learning (MBRL): the computational expense of repeatedly finding a good policy in the learned model, and the objective mismatch between model fitting and policy computation. Our "lazy" method leverages a novel unified objective, Performance Difference via Advantage in Model, to capture the performance difference between the learned policy and expert policy under the true dynamics. This objective demonstrates that optimizing the expected policy advantage in the learned model under an exploration distribution is sufficient for policy computation, resulting in a significant boost in computational efficiency compared to traditional planning methods. Additionally, the unified objective uses a value moment matching term for model fitting, which is aligned with the model's usage during policy computation. We present two no-regret algorithms to optimize the proposed objective, and demonstrate their statistical and computational gains compared to existing MBRL methods through simulated benchmarks.

The structure learning problem consists of fitting data generated by a Directed Acyclic Graph (DAG) to correctly reconstruct its arcs. In this context, differentiable approaches constrain or regularize the optimization problem using a continuous relaxation of the acyclicity property. The computational cost of evaluating graph acyclicity is cubic on the number of nodes and significantly affects scalability. In this paper we introduce COSMO, a constraint-free continuous optimization scheme for acyclic structure learning. At the core of our method, we define a differentiable approximation of an orientation matrix parameterized by a single priority vector. Differently from previous work, our parameterization fits a smooth orientation matrix and the resulting acyclic adjacency matrix without evaluating acyclicity at any step. Despite the absence of explicit constraints, we prove that COSMO always converges to an acyclic solution. In addition to being asymptotically faster, our empirical analysis highlights how COSMO performance on graph reconstruction compares favorably with competing structure learning methods.

Given the generational gap in available hardware between lay practitioners and the most endowed institutions, LLMs are becoming increasingly inaccessible as they grow in size. Whilst many approaches have been proposed to compress LLMs to make their resource consumption manageable, these methods themselves tend to be resource intensive, putting them out of the reach of the very user groups they target. In this work, we explore the problem of structured pruning of LLMs using only forward passes. We seek to empower practitioners to prune models so large that their available hardware has just enough memory to run inference. We develop Bonsai, a gradient-free, perturbative pruning method capable of delivering small, fast, and accurate pruned models. We observe that Bonsai outputs pruned models that (i) outperform those generated by more expensive gradient-based structured pruning methods, and (ii) are twice as fast (with comparable accuracy) as those generated by semi-structured pruning methods requiring comparable resources as Bonsai. We also leverage Bonsai to produce a new sub-2B model using a single A6000 that yields state-of-the-art performance on 4/6 tasks on the Huggingface Open LLM leaderboard.

We introduce RL4CO, an extensive reinforcement learning (RL) for combinatorial optimization (CO) benchmark. RL4CO employs state-of-the-art software libraries as well as best practices in implementation, such as modularity and configuration management, to be efficient and easily modifiable by researchers for adaptations of neural network architecture, environments, and algorithms. Contrary to the existing focus on specific tasks like the traveling salesman problem (TSP) for performance assessment, we underline the importance of scalability and generalization capabilities for diverse optimization tasks. We also systematically benchmark sample efficiency, zero-shot generalization, and adaptability to changes in data distributions of various models. Our experiments show that some recent state-of-the-art methods fall behind their predecessors when evaluated using these new metrics, suggesting the necessity for a more balanced view of the performance of neural CO solvers. We hope RL4CO will encourage the exploration of novel solutions to complex real-world tasks, allowing to compare with existing methods through a standardized interface that decouples the science from the software engineering. We make our library publicly available at https://github.com/kaist-silab/rl4co.

Traditional fixed test sets fall short in evaluating open-ended capabilities of foundation models. To address this, we propose ONEBench(OpeN-Ended Benchmarking), a new testing paradigm that consolidates individual evaluation datasets into a unified, ever-expanding sample pool. ONEBench allows users to generate custom, open-ended evaluation benchmarks from this pool, corresponding to specific capabilities of interest. By aggregating samples across test sets, ONEBench enables the assessment of diverse capabilities beyond those covered by the original test sets, while mitigating overfitting and dataset bias. Most importantly, it frames model evaluation as a collective process of selecting and aggregating sample-level tests. The shift from task-specific benchmarks to ONEBench introduces two challenges: (1)heterogeneity and (2)incompleteness. Heterogeneity refers to the aggregation over diverse metrics, while incompleteness describes comparing models evaluated on different data subsets. To address these challenges, we explore algorithms to aggregate sparse measurements into reliable model scores. Our aggregation algorithm ensures identifiability(asymptotically recovering ground-truth scores) and rapid convergence, enabling accurate model ranking with less data. On homogenous datasets, we show our aggregation algorithm provides rankings that highly correlate with those produced by average scores. We also demonstrate robustness to ~95% of measurements missing, reducing evaluation cost by up to 20x with little-to-no change in model rankings. We introduce ONEBench-LLM for language models and ONEBench-LMM for vision-language models, unifying evaluations across these domains. Overall, we present a technique for open-ended evaluation, which can aggregate over incomplete, heterogeneous sample-level measurements to continually grow a benchmark alongside the rapidly developing foundation models.

Using a high Update-To-Data (UTD) ratio, model-based methods have recently achieved much higher sample efficiency than previous model-free methods for continuous-action DRL benchmarks. In this paper, we introduce a simple model-free algorithm, Randomized Ensembled Double Q-Learning (REDQ), and show that its performance is just as good as, if not better than, a state-of-the-art model-based algorithm for the MuJoCo benchmark. Moreover, REDQ can achieve this performance using fewer parameters than the model-based method, and with less wall-clock run time. REDQ has three carefully integrated ingredients which allow it to achieve its high performance: (i) a UTD ratio >> 1; (ii) an ensemble of Q functions; (iii) in-target minimization across a random subset of Q functions from the ensemble. Through carefully designed experiments, we provide a detailed analysis of REDQ and related model-free algorithms. To our knowledge, REDQ is the first successful model-free DRL algorithm for continuous-action spaces using a UTD ratio >> 1.

As first-order optimization methods become the method of choice for solving large-scale optimization problems, optimization solvers based on first-order algorithms are being built. Such general-purpose solvers must robustly detect infeasible or misspecified problem instances, but the computational complexity of first-order methods for doing so has yet to be formally studied. In this work, we characterize the optimal accelerated rate of infeasibility detection. We show that the standard fixed-point iteration achieves a O(1/k^2) and O(1/k) rates, respectively, on the normalized iterates and the fixed-point residual converging to the infimal displacement vector, while the accelerated fixed-point iteration achieves O(1/k^2) and mathcal{O}(1/k^2) rates. We then provide a matching complexity lower bound to establish that Theta(1/k^2) is indeed the optimal accelerated rate.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

Model-free reinforcement learning algorithms can compute policy gradients given sampled environment transitions, but require large amounts of data. In contrast, model-based methods can use the learned model to generate new data, but model errors and bias can render learning unstable or suboptimal. In this paper, we present a novel method that combines real-world data and a learned model in order to get the best of both worlds. The core idea is to exploit the real-world data for on-policy predictions and use the learned model only to generalize to different actions. Specifically, we use the data as time-dependent on-policy correction terms on top of a learned model, to retain the ability to generate data without accumulating errors over long prediction horizons. We motivate this method theoretically and show that it counteracts an error term for model-based policy improvement. Experiments on MuJoCo- and PyBullet-benchmarks show that our method can drastically improve existing model-based approaches without introducing additional tuning parameters.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

This paper focuses on the problem of constrained stochastic optimization. A zeroth order Frank-Wolfe algorithm is proposed, which in addition to the projection-free nature of the vanilla Frank-Wolfe algorithm makes it gradient free. Under convexity and smoothness assumption, we show that the proposed algorithm converges to the optimal objective function at a rate Oleft(1/T^{1/3}right), where T denotes the iteration count. In particular, the primal sub-optimality gap is shown to have a dimension dependence of Oleft(d^{1/3}right), which is the best known dimension dependence among all zeroth order optimization algorithms with one directional derivative per iteration. For non-convex functions, we obtain the Frank-Wolfe gap to be Oleft(d^{1/3}T^{-1/4}right). Experiments on black-box optimization setups demonstrate the efficacy of the proposed algorithm.

Neural architecture search (NAS) has become a key component of AutoML and a standard tool to automate the design of deep neural networks. Recently, training-free NAS as an emerging paradigm has successfully reduced the search costs of standard training-based NAS by estimating the true architecture performance with only training-free metrics. Nevertheless, the estimation ability of these metrics typically varies across different tasks, making it challenging to achieve robust and consistently good search performance on diverse tasks with only a single training-free metric. Meanwhile, the estimation gap between training-free metrics and the true architecture performances limits training-free NAS to achieve superior performance. To address these challenges, we propose the robustifying and boosting training-free NAS (RoBoT) algorithm which (a) employs the optimized combination of existing training-free metrics explored from Bayesian optimization to develop a robust and consistently better-performing metric on diverse tasks, and (b) applies greedy search, i.e., the exploitation, on the newly developed metric to bridge the aforementioned gap and consequently to boost the search performance of standard training-free NAS further. Remarkably, the expected performance of our RoBoT can be theoretically guaranteed, which improves over the existing training-free NAS under mild conditions with additional interesting insights. Our extensive experiments on various NAS benchmark tasks yield substantial empirical evidence to support our theoretical results.

Choosing automatically the right algorithm using problem descriptors is a classical component of combinatorial optimization. It is also a good tool for making evolutionary algorithms fast, robust and versatile. We present Shiwa, an algorithm good at both discrete and continuous, noisy and noise-free, sequential and parallel, black-box optimization. Our algorithm is experimentally compared to competitors on YABBOB, a BBOB comparable testbed, and on some variants of it, and then validated on several real world testbeds.

Model merging, typically on Instruct and Thinking models, has shown remarkable performance for efficient reasoning. In this paper, we systematically revisit the simplest merging method that interpolates two weights directly. Particularly, we observe that model interpolation follows a three-stage evolutionary paradigm with distinct behaviors on the reasoning trajectory. These dynamics provide a principled guide for navigating the performance-cost trade-off. Empirical results demonstrate that a strategically interpolated model surprisingly surpasses sophisticated model merging baselines on both efficiency and effectiveness. We further validate our findings with extensive ablation studies on model layers, modules, and decoding strategies. Ultimately, this work demystifies model interpolation and offers a practical framework for crafting models with precisely targeted reasoning capabilities. Code is available at https://github.com/wutaiqiang/MI{Github}.

Meta-learning empowers artificial intelligence to increase its efficiency by learning how to learn. Unlocking this potential involves overcoming a challenging meta-optimisation problem. We propose an algorithm that tackles this problem by letting the meta-learner teach itself. The algorithm first bootstraps a target from the meta-learner, then optimises the meta-learner by minimising the distance to that target under a chosen (pseudo-)metric. Focusing on meta-learning with gradients, we establish conditions that guarantee performance improvements and show that the metric can control meta-optimisation. Meanwhile, the bootstrapping mechanism can extend the effective meta-learning horizon without requiring backpropagation through all updates. We achieve a new state-of-the art for model-free agents on the Atari ALE benchmark and demonstrate that it yields both performance and efficiency gains in multi-task meta-learning. Finally, we explore how bootstrapping opens up new possibilities and find that it can meta-learn efficient exploration in an epsilon-greedy Q-learning agent, without backpropagating through the update rule.

Model pruning seeks to induce sparsity in a deep neural network's various connection matrices, thereby reducing the number of nonzero-valued parameters in the model. Recent reports (Han et al., 2015; Narang et al., 2017) prune deep networks at the cost of only a marginal loss in accuracy and achieve a sizable reduction in model size. This hints at the possibility that the baseline models in these experiments are perhaps severely over-parameterized at the outset and a viable alternative for model compression might be to simply reduce the number of hidden units while maintaining the model's dense connection structure, exposing a similar trade-off in model size and accuracy. We investigate these two distinct paths for model compression within the context of energy-efficient inference in resource-constrained environments and propose a new gradual pruning technique that is simple and straightforward to apply across a variety of models/datasets with minimal tuning and can be seamlessly incorporated within the training process. We compare the accuracy of large, but pruned models (large-sparse) and their smaller, but dense (small-dense) counterparts with identical memory footprint. Across a broad range of neural network architectures (deep CNNs, stacked LSTM, and seq2seq LSTM models), we find large-sparse models to consistently outperform small-dense models and achieve up to 10x reduction in number of non-zero parameters with minimal loss in accuracy.

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorithms are efficient at optimizing low-dimensional functions, scaling them to high-dimensional spaces remains an open problem, often tackled by assuming an additive structure for f. By doing so, BO algorithms typically introduce additional restrictive assumptions on the additive structure that reduce their applicability domain. This paper contains two main contributions: (i) we relax the restrictive assumptions on the additive structure of f without weakening the maximization guarantees of the acquisition function, and (ii) we address the over-exploration problem for decentralized BO algorithms. To these ends, we propose DuMBO, an asymptotically optimal decentralized BO algorithm that achieves very competitive performance against state-of-the-art BO algorithms, especially when the additive structure of f comprises high-dimensional factors.

Gradient-free/zeroth-order methods for black-box convex optimization have been extensively studied in the last decade with the main focus on oracle calls complexity. In this paper, besides the oracle complexity, we focus also on iteration complexity, and propose a generic approach that, based on optimal first-order methods, allows to obtain in a black-box fashion new zeroth-order algorithms for non-smooth convex optimization problems. Our approach not only leads to optimal oracle complexity, but also allows to obtain iteration complexity similar to first-order methods, which, in turn, allows to exploit parallel computations to accelerate the convergence of our algorithms. We also elaborate on extensions for stochastic optimization problems, saddle-point problems, and distributed optimization.

Large Language Models (LLMs) pre-trained on code have recently emerged as the dominant approach to program synthesis. However, these models are trained using next-token prediction, which ignores the syntax and semantics of code. We propose RLCF, that further trains a pre-trained LLM via reinforcement learning, using feedback from a grounding function that scores the quality of the code. The grounding function uses (i) compiler-derived feedback on whether the code it generates passes a set of correctness checks; and (ii) feedback from a different LLM that compares the generated code to a reference code. RLCF is model- and language-agnostic. We empirically evaluate it on the MBJP and MathQA tasks for Java. Our experiments show that RLCF raises the odds that an LLM-generated program compiles, is executable, and produces the right output on tests, often allowing LLMs to match the performance of 2x-8x larger LLMs.

Several first order stochastic optimization methods commonly used in the Euclidean domain such as stochastic gradient descent (SGD), accelerated gradient descent or variance reduced methods have already been adapted to certain Riemannian settings. However, some of the most popular of these optimization tools - namely Adam , Adagrad and the more recent Amsgrad - remain to be generalized to Riemannian manifolds. We discuss the difficulty of generalizing such adaptive schemes to the most agnostic Riemannian setting, and then provide algorithms and convergence proofs for geodesically convex objectives in the particular case of a product of Riemannian manifolds, in which adaptivity is implemented across manifolds in the cartesian product. Our generalization is tight in the sense that choosing the Euclidean space as Riemannian manifold yields the same algorithms and regret bounds as those that were already known for the standard algorithms. Experimentally, we show faster convergence and to a lower train loss value for Riemannian adaptive methods over their corresponding baselines on the realistic task of embedding the WordNet taxonomy in the Poincare ball.

In this article, we study the parameterized complexity of the Set Cover problem restricted to semi-ladder-free hypergraphs, a class defined by Fabianski et al. [Proceedings of STACS 2019]. We observe that two algorithms introduced by Langerman and Morin [Discrete & Computational Geometry 2005] in the context of geometric covering problems can be adapted to this setting, yielding simple FPT and kernelization algorithms for Set Cover in semi-ladder-free hypergraphs. We complement our algorithmic results with a compression lower bound for the problem, which proves the tightness of our kernelization under standard complexity-theoretic assumptions.

As models become increasingly sophisticated, conventional algorithm benchmarks are increasingly saturated, underscoring the need for more challenging benchmarks to guide future improvements in algorithmic reasoning. This paper introduces OIBench, a high-quality, private, and challenging olympiad-level informatics dataset comprising 250 carefully curated original problems. We detail the construction methodology of the benchmark, ensuring a comprehensive assessment across various programming paradigms and complexities, and we demonstrate its contamination-resistant properties via experiments. We propose Time/Space Completion Curves for finer-grained efficiency analysis and enable direct human-model comparisons through high-level participant evaluations. Our experiments reveal that while open-source models lag behind closed-source counterparts, current SOTA models already outperform most human participants in both correctness and efficiency, while still being suboptimal compared to the canonical solutions. By releasing OIBench as a fully open-source resource (https://huggingface.co/datasets/AGI-Eval/OIBench), we hope this benchmark will contribute to advancing code reasoning capabilities for future LLMs.

By transferring knowledge from large, diverse, task-agnostic datasets, modern machine learning models can solve specific downstream tasks either zero-shot or with small task-specific datasets to a high level of performance. While this capability has been demonstrated in other fields such as computer vision, natural language processing or speech recognition, it remains to be shown in robotics, where the generalization capabilities of the models are particularly critical due to the difficulty of collecting real-world robotic data. We argue that one of the keys to the success of such general robotic models lies with open-ended task-agnostic training, combined with high-capacity architectures that can absorb all of the diverse, robotic data. In this paper, we present a model class, dubbed Robotics Transformer, that exhibits promising scalable model properties. We verify our conclusions in a study of different model classes and their ability to generalize as a function of the data size, model size, and data diversity based on a large-scale data collection on real robots performing real-world tasks. The project's website and videos can be found at robotics-transformer1.github.io

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

Compression is at the heart of intelligence. A theoretically optimal way to compress any sequence of data is to find the shortest program that outputs that sequence and then halts. However, such 'Kolmogorov compression' is uncomputable, and code generating LLMs struggle to approximate this theoretical ideal, as it requires reasoning, planning and search capabilities beyond those of current models. In this work, we introduce the KoLMogorov-Test (KT), a compression-as-intelligence test for code generating LLMs. In KT a model is presented with a sequence of data at inference time, and asked to generate the shortest program that produces the sequence. We identify several benefits of KT for both evaluation and training: an essentially infinite number of problem instances of varying difficulty is readily available, strong baselines already exist, the evaluation metric (compression) cannot be gamed, and pretraining data contamination is highly unlikely. To evaluate current models, we use audio, text, and DNA data, as well as sequences produced by random synthetic programs. Current flagship models perform poorly - both GPT4-o and Llama-3.1-405B struggle on our natural and synthetic sequences. On our synthetic distribution, we are able to train code generation models with lower compression rates than previous approaches. Moreover, we show that gains on synthetic data generalize poorly to real data, suggesting that new innovations are necessary for additional gains on KT.

In response to recent data regulation requirements, machine unlearning (MU) has emerged as a critical process to remove the influence of specific examples from a given model. Although exact unlearning can be achieved through complete model retraining using the remaining dataset, the associated computational costs have driven the development of efficient, approximate unlearning techniques. Moving beyond data-centric MU approaches, our study introduces a novel model-based perspective: model sparsification via weight pruning, which is capable of reducing the gap between exact unlearning and approximate unlearning. We show in both theory and practice that model sparsity can boost the multi-criteria unlearning performance of an approximate unlearner, closing the approximation gap, while continuing to be efficient. This leads to a new MU paradigm, termed prune first, then unlearn, which infuses a sparse model prior into the unlearning process. Building on this insight, we also develop a sparsity-aware unlearning method that utilizes sparsity regularization to enhance the training process of approximate unlearning. Extensive experiments show that our proposals consistently benefit MU in various unlearning scenarios. A notable highlight is the 77% unlearning efficacy gain of fine-tuning (one of the simplest unlearning methods) when using sparsity-aware unlearning. Furthermore, we demonstrate the practical impact of our proposed MU methods in addressing other machine learning challenges, such as defending against backdoor attacks and enhancing transfer learning. Codes are available at https://github.com/OPTML-Group/Unlearn-Sparse.

A popular approach for sequential decision-making is to perform simulator-based search guided with Machine Learning (ML) methods like policy learning. On the other hand, model-relaxation heuristics can guide the search effectively if a full declarative model is available. In this work, we consider how a practitioner can improve ML-based black-box planning on settings where a complete symbolic model is not available. We show that specifying an incomplete STRIPS model that describes only part of the problem enables the use of relaxation heuristics. Our findings on several planning domains suggest that this is an effective way to improve ML-based black-box planning beyond collecting more data or tuning ML architectures.

We study regret minimization for reinforcement learning (RL) in Latent Markov Decision Processes (LMDPs) with context in hindsight. We design a novel model-based algorithmic framework which can be instantiated with both a model-optimistic and a value-optimistic solver. We prove an O(mathsf{Var^star M Gamma S A K}) regret bound where O hides logarithm factors, M is the number of contexts, S is the number of states, A is the number of actions, K is the number of episodes, Gamma le S is the maximum transition degree of any state-action pair, and Var^star is a variance quantity describing the determinism of the LMDP. The regret bound only scales logarithmically with the planning horizon, thus yielding the first (nearly) horizon-free regret bound for LMDP. This is also the first problem-dependent regret bound for LMDP. Key in our proof is an analysis of the total variance of alpha vectors (a generalization of value functions), which is handled with a truncation method. We complement our positive result with a novel Omega(mathsf{Var^star M S A K}) regret lower bound with Gamma = 2, which shows our upper bound minimax optimal when Gamma is a constant for the class of variance-bounded LMDPs. Our lower bound relies on new constructions of hard instances and an argument inspired by the symmetrization technique from theoretical computer science, both of which are technically different from existing lower bound proof for MDPs, and thus can be of independent interest.

Learning to Optimize (L2O), a technique that utilizes machine learning to learn an optimization algorithm automatically from data, has gained arising attention in recent years. A generic L2O approach parameterizes the iterative update rule and learns the update direction as a black-box network. While the generic approach is widely applicable, the learned model can overfit and may not generalize well to out-of-distribution test sets. In this paper, we derive the basic mathematical conditions that successful update rules commonly satisfy. Consequently, we propose a novel L2O model with a mathematics-inspired structure that is broadly applicable and generalized well to out-of-distribution problems. Numerical simulations validate our theoretical findings and demonstrate the superior empirical performance of the proposed L2O model.

Training deep networks and tuning hyperparameters on large datasets is computationally intensive. One of the primary research directions for efficient training is to reduce training costs by selecting well-generalizable subsets of training data. Compared to simple adaptive random subset selection baselines, existing intelligent subset selection approaches are not competitive due to the time-consuming subset selection step, which involves computing model-dependent gradients and feature embeddings and applies greedy maximization of submodular objectives. Our key insight is that removing the reliance on downstream model parameters enables subset selection as a pre-processing step and enables one to train multiple models at no additional cost. In this work, we propose MILO, a model-agnostic subset selection framework that decouples the subset selection from model training while enabling superior model convergence and performance by using an easy-to-hard curriculum. Our empirical results indicate that MILO can train models 3times - 10 times faster and tune hyperparameters 20times - 75 times faster than full-dataset training or tuning without compromising performance.

The emergence of large-scale Mixture of Experts (MoE) models has marked a significant advancement in artificial intelligence, offering enhanced model capacity and computational efficiency through conditional computation. However, the deployment and inference of these models present substantial challenges in terms of computational resources, latency, and energy efficiency. This comprehensive survey systematically analyzes the current landscape of inference optimization techniques for MoE models across the entire system stack. We first establish a taxonomical framework that categorizes optimization approaches into model-level, system-level, and hardware-level optimizations. At the model level, we examine architectural innovations including efficient expert design, attention mechanisms, various compression techniques such as pruning, quantization, and knowledge distillation, as well as algorithm improvement including dynamic routing strategies and expert merging methods. At the system level, we investigate distributed computing approaches, load balancing mechanisms, and efficient scheduling algorithms that enable scalable deployment. Furthermore, we delve into hardware-specific optimizations and co-design strategies that maximize throughput and energy efficiency. This survey not only provides a structured overview of existing solutions but also identifies key challenges and promising research directions in MoE inference optimization. Our comprehensive analysis serves as a valuable resource for researchers and practitioners working on large-scale deployment of MoE models in resource-constrained environments. To facilitate ongoing updates and the sharing of cutting-edge advances in MoE inference optimization research, we have established a repository accessible at https://github.com/MoE-Inf/awesome-moe-inference/.

We investigate novel random graph embeddings that can be computed in expected polynomial time and that are able to distinguish all non-isomorphic graphs in expectation. Previous graph embeddings have limited expressiveness and either cannot distinguish all graphs or cannot be computed efficiently for every graph. To be able to approximate arbitrary functions on graphs, we are interested in efficient alternatives that become arbitrarily expressive with increasing resources. Our approach is based on Lov\'asz' characterisation of graph isomorphism through an infinite dimensional vector of homomorphism counts. Our empirical evaluation shows competitive results on several benchmark graph learning tasks.

Model merging provides a scalable alternative to multi-task training by combining specialized finetuned models through parameter arithmetic, enabling efficient deployment without the need for joint training or access to all task data. While recent methods have shown promise, existing evaluations are limited in both model scale and task diversity, leaving open questions about their applicability to large, domain-specialized LLMs. To tackle the challenges, we introduce MergeBench, a comprehensive evaluation suite designed to assess model merging at scale. MergeBench builds on state-of-the-art open-source language models, including Llama and Gemma families at 2B to 9B scales, and covers five key domains: instruction following, mathematics, multilingual understanding, coding and safety. We standardize finetuning and evaluation protocols, and assess eight representative merging methods across multi-task performance, forgetting and runtime efficiency. Based on extensive experiments, we provide practical guidelines for algorithm selection and share insights showing that model merging tends to perform better on stronger base models, with techniques such as merging coefficient tuning and sparsification improving knowledge retention. However, several challenges remain, including the computational cost on large models, the gap for in-domain performance compared to multi-task models, and the underexplored role of model merging in standard LLM training pipelines. We hope MergeBench provides a foundation for future research to advance the understanding and practical application of model merging. Our project page is at https://yifei-he.github.io/mergebench/{https://yifei-he.github.io/mergebench/}.

Vision-language models (VLMs) are trained for thousands of GPU hours on carefully curated web datasets. In recent times, data curation has gained prominence with several works developing strategies to retain 'high-quality' subsets of 'raw' scraped data. For instance, the LAION public dataset retained only 10% of the total crawled data. However, these strategies are typically developed agnostic of the available compute for training. In this paper, we first demonstrate that making filtering decisions independent of training compute is often suboptimal: the limited high-quality data rapidly loses its utility when repeated, eventually requiring the inclusion of 'unseen' but 'lower-quality' data. To address this quality-quantity tradeoff (QQT), we introduce neural scaling laws that account for the non-homogeneous nature of web data, an angle ignored in existing literature. Our scaling laws (i) characterize the differing 'utility' of various quality subsets of web data; (ii) account for how utility diminishes for a data point at its 'nth' repetition; and (iii) formulate the mutual interaction of various data pools when combined, enabling the estimation of model performance on a combination of multiple data pools without ever jointly training on them. Our key message is that data curation cannot be agnostic of the total compute that a model will be trained for. Our scaling laws allow us to curate the best possible pool for achieving top performance on Datacomp at various compute budgets, carving out a pareto-frontier for data curation. Code is available at https://github.com/locuslab/scaling_laws_data_filtering.

Despite the rapid development of large language models (LLMs), a fundamental challenge persists: the lack of high-quality optimization modeling datasets hampers LLMs' robust modeling of practical optimization problems from natural language descriptions (NL). This data scarcity also contributes to the generalization difficulties experienced by learning-based methods. To address these challenges, we propose a scalable framework for synthesizing a high-quality dataset, named OptMATH. Starting from curated seed data with mathematical formulations (MF), this framework automatically generates problem data (PD) with controllable complexity. Then, a back-translation step is employed to obtain NL. To verify the correspondence between the NL and the PD, a forward modeling step followed by rejection sampling is used. The accepted pairs constitute the training part of OptMATH. Then a collection of rejected pairs is identified and further filtered. This collection serves as a new benchmark for optimization modeling, containing difficult instances whose lengths are much longer than these of NL4OPT and MAMO. Through extensive experiments, we demonstrate that models of various sizes (0.5B-32B parameters) trained on OptMATH achieve superior results on multiple modeling benchmarks, thereby validating the effectiveness and scalability of our approach. Our dataset is publicly available at https://github.com/AuroraLHL/OptMATH.

We study the design of sample-efficient algorithms for reinforcement learning in the presence of rich, high-dimensional observations, formalized via the Block MDP problem. Existing algorithms suffer from either 1) computational intractability, 2) strong statistical assumptions that are not necessarily satisfied in practice, or 3) suboptimal sample complexity. We address these issues by providing the first computationally efficient algorithm that attains rate-optimal sample complexity with respect to the desired accuracy level, with minimal statistical assumptions. Our algorithm, MusIK, combines systematic exploration with representation learning based on multi-step inverse kinematics, a learning objective in which the aim is to predict the learner's own action from the current observation and observations in the (potentially distant) future. MusIK is simple and flexible, and can efficiently take advantage of general-purpose function approximation. Our analysis leverages several new techniques tailored to non-optimistic exploration algorithms, which we anticipate will find broader use.

We study the problem of (learning) algorithm comparison, where the goal is to find differences between models trained with two different learning algorithms. We begin by formalizing this goal as one of finding distinguishing feature transformations, i.e., input transformations that change the predictions of models trained with one learning algorithm but not the other. We then present ModelDiff, a method that leverages the datamodels framework (Ilyas et al., 2022) to compare learning algorithms based on how they use their training data. We demonstrate ModelDiff through three case studies, comparing models trained with/without data augmentation, with/without pre-training, and with different SGD hyperparameters. Our code is available at https://github.com/MadryLab/modeldiff .

We investigate the use of randomly generated data for the sake of pre-training a model. We justify this approach theoretically from the perspective of algorithmic complexity, building on recent research that shows that sequence models can be trained to approximate Solomonoff induction. We derive similar, but complementary theoretical results. We show empirically that synthetically generated data can be used to pre-train a model before the data is seen. We replicate earlier results that models trained this way show zero-shot in-context learning across a variety of datasets, and that this performance improves with scale. We extend earlier results to real-world data, and show that finetuning a model after pre-training offers faster convergence and better generalization.

We consider non-clairvoyant scheduling with online precedence constraints, where an algorithm is oblivious to any job dependencies and learns about a job only if all of its predecessors have been completed. Given strong impossibility results in classical competitive analysis, we investigate the problem in a learning-augmented setting, where an algorithm has access to predictions without any quality guarantee. We discuss different prediction models: novel problem-specific models as well as general ones, which have been proposed in previous works. We present lower bounds and algorithmic upper bounds for different precedence topologies, and thereby give a structured overview on which and how additional (possibly erroneous) information helps for designing better algorithms. Along the way, we also improve bounds on traditional competitive ratios for existing algorithms.

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks have been shown to be very brittle and are difficult to deploy on resource-limited platforms. Model pruning, i.e., reducing the size of the network, is a widely adopted strategy that can lead to a more robust and compact model. Many heuristics exist for model pruning, but empirical studies show that some heuristics improve performance whereas others can make models more brittle or have other side effects. This work aims to shed light on how different pruning methods alter the network's internal feature representation and the corresponding impact on model performance. To facilitate a comprehensive comparison and characterization of the high-dimensional model feature space, we introduce a visual geometric analysis of feature representations. We decomposed and evaluated a set of critical geometric concepts from the common adopted classification loss, and used them to design a visualization system to compare and highlight the impact of pruning on model performance and feature representation. The proposed tool provides an environment for in-depth comparison of pruning methods and a comprehensive understanding of how model response to common data corruption. By leveraging the proposed visualization, machine learning researchers can reveal the similarities between pruning methods and redundant in robustness evaluation benchmarks, obtain geometric insights about the differences between pruned models that achieve superior robustness performance, and identify samples that are robust or fragile to model pruning and common data corruption to model pruning and data corruption but also obtain insights and explanations on how some pruned models achieve superior robustness performance.

Model pruning is a popular approach to enable the deployment of large deep learning models on edge devices with restricted computational or storage capacities. Although sparse models achieve performance comparable to that of their dense counterparts at the level of the entire dataset, they exhibit high accuracy drops for some data sub-groups. Existing methods to mitigate this disparate impact induced by pruning (i) rely on surrogate metrics that address the problem indirectly and have limited interpretability; or (ii) scale poorly with the number of protected sub-groups in terms of computational cost. We propose a constrained optimization approach that directly addresses the disparate impact of pruning: our formulation bounds the accuracy change between the dense and sparse models, for each sub-group. This choice of constraints provides an interpretable success criterion to determine if a pruned model achieves acceptable disparity levels. Experimental results demonstrate that our technique scales reliably to problems involving large models and hundreds of protected sub-groups.

Model merging allows combining the capabilities of existing models into a new one - post hoc, without additional training. This has made it increasingly popular thanks to its low cost and the availability of libraries that support merging on consumer GPUs. Recent work shows that pairing merging with evolutionary algorithms can boost performance, but no framework currently supports flexible experimentation with such strategies in language models. We introduce Mergenetic, an open-source library for evolutionary model merging. Mergenetic enables easy composition of merging methods and evolutionary algorithms while incorporating lightweight fitness estimators to reduce evaluation costs. We describe its design and demonstrate that Mergenetic produces competitive results across tasks and languages using modest hardware.

This paper presents a new approach and algorithm for solving a class of constrained Bi-Level Optimization (BLO) problems in which the lower-level problem involves constraints coupling both upper-level and lower-level variables. Such problems have recently gained significant attention due to their broad applicability in machine learning. However, conventional gradient-based methods unavoidably rely on computationally intensive calculations related to the Hessian matrix. To address this challenge, we begin by devising a smooth proximal Lagrangian value function to handle the constrained lower-level problem. Utilizing this construct, we introduce a single-level reformulation for constrained BLOs that transforms the original BLO problem into an equivalent optimization problem with smooth constraints. Enabled by this reformulation, we develop a Hessian-free gradient-based algorithm-termed proximal Lagrangian Value function-based Hessian-free Bi-level Algorithm (LV-HBA)-that is straightforward to implement in a single loop manner. Consequently, LV-HBA is especially well-suited for machine learning applications. Furthermore, we offer non-asymptotic convergence analysis for LV-HBA, eliminating the need for traditional strong convexity assumptions for the lower-level problem while also being capable of accommodating non-singleton scenarios. Empirical results substantiate the algorithm's superior practical performance.

Optimization problems are prevalent across various scenarios. Formulating and then solving optimization problems described by natural language often requires highly specialized human expertise, which could block the widespread application of optimization-based decision making. To automate problem formulation and solving, leveraging large language models (LLMs) has emerged as a potential way. However, this kind of approach suffers from the issue of optimization generalization. Namely, the accuracy of most current LLM-based methods and the generality of optimization problem types that they can model are still limited. In this paper, we propose a unified learning-based framework called LLMOPT to boost optimization generalization. Starting from the natural language descriptions of optimization problems and a pre-trained LLM, LLMOPT constructs the introduced five-element formulation as a universal model for learning to define diverse optimization problem types. Then, LLMOPT employs the multi-instruction tuning to enhance both problem formalization and solver code generation accuracy and generality. After that, to prevent hallucinations in LLMs, such as sacrificing solving accuracy to avoid execution errors, the model alignment and self-correction mechanism are adopted in LLMOPT. We evaluate the optimization generalization ability of LLMOPT and compared methods across six real-world datasets covering roughly 20 fields such as health, environment, energy and manufacturing, etc. Extensive experiment results show that LLMOPT is able to model various optimization problem types such as linear/nonlinear programming, mixed integer programming, and combinatorial optimization, and achieves a notable 11.08% average solving accuracy improvement compared with the state-of-the-art methods. The code is available at https://github.com/caigaojiang/LLMOPT.

Large Language Models (LLMs) for formal theorem proving have shown significant promise, yet they often lack generalizability and are fragile to even minor transformations of problem statements. To address this limitation, we introduce a novel data augmentation pipeline designed to enhance model robustness from two perspectives: symmetry and difficulty. From the symmetry perspective, we propose two complementary methods: EvolAST, an Abstract Syntax Tree (AST) based approach that targets syntactic symmetry to generate semantically equivalent problem variants, and EvolDomain, which leverages LLMs to address semantic symmetry by translating theorems across mathematical domains. From the difficulty perspective, we propose EvolDifficulty, which uses carefully designed evolutionary instructions to guide LLMs in generating new theorems with a wider range of difficulty. We then use the evolved data to train EvolProver, a 7B-parameter non-reasoning theorem prover. EvolProver establishes a new state-of-the-art (SOTA) on FormalMATH-Lite with a 53.8% pass@32 rate, surpassing all models of comparable size, including reasoning-based models. It also sets new SOTA records for non-reasoning models on MiniF2F-Test (69.8% pass@32), Ineq-Comp-Seed (52.2% pass@32), and Ineq-Comp-Transformed (34.0% pass@32). Ablation studies further confirm our data augmentation pipeline's effectiveness across multiple benchmarks.

Machine Learning as a Service (MLaaS) is often provided as a pay-per-query, black-box system to clients. Such a black-box approach not only hinders open replication, validation, and interpretation of model results, but also makes it harder for white-hat researchers to identify vulnerabilities in the MLaaS systems. Model extraction is a promising technique to address these challenges by reverse-engineering black-box models. Since training data is typically unavailable for MLaaS models, this paper focuses on the realistic version of it: data-free model extraction. We propose a data-free model extraction approach, CaBaGe, to achieve higher model extraction accuracy with a small number of queries. Our innovations include (1) a novel experience replay for focusing on difficult training samples; (2) an ensemble of generators for steadily producing diverse synthetic data; and (3) a selective filtering process for querying the victim model with harder, more balanced samples. In addition, we create a more realistic setting, for the first time, where the attacker has no knowledge of the number of classes in the victim training data, and create a solution to learn the number of classes on the fly. Our evaluation shows that CaBaGe outperforms existing techniques on seven datasets -- MNIST, FMNIST, SVHN, CIFAR-10, CIFAR-100, ImageNet-subset, and Tiny ImageNet -- with an accuracy improvement of the extracted models by up to 43.13%. Furthermore, the number of queries required to extract a clone model matching the final accuracy of prior work is reduced by up to 75.7%.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

This work focuses on addressing two major challenges in the context of large-scale nonconvex Bi-Level Optimization (BLO) problems, which are increasingly applied in machine learning due to their ability to model nested structures. These challenges involve ensuring computational efficiency and providing theoretical guarantees. While recent advances in scalable BLO algorithms have primarily relied on lower-level convexity simplification, our work specifically tackles large-scale BLO problems involving nonconvexity in both the upper and lower levels. We simultaneously address computational and theoretical challenges by introducing an innovative single-loop gradient-based algorithm, utilizing the Moreau envelope-based reformulation, and providing non-asymptotic convergence analysis for general nonconvex BLO problems. Notably, our algorithm relies solely on first-order gradient information, enhancing its practicality and efficiency, especially for large-scale BLO learning tasks. We validate our approach's effectiveness through experiments on various synthetic problems, two typical hyper-parameter learning tasks, and a real-world neural architecture search application, collectively demonstrating its superior performance.

Any optimization algorithm programming interface can be seen as a black-box function with additional free parameters. In this spirit, simulated annealing (SA) can be implemented in pseudo-code within the dimensions of a single slide with free parameters relating to the annealing schedule. Such an implementation, however, necessarily neglects much of the structure necessary to take advantage of advances in computing resources and algorithmic breakthroughs. Simulated annealing is often introduced in myriad disciplines, from discrete examples like the Traveling Salesman Problem (TSP) to molecular cluster potential energy exploration or even explorations of a protein's configurational space. Theoretical guarantees also demand a stricter structure in terms of statistical quantities, which cannot simply be left to the user. We will introduce several standard paradigms and demonstrate how these can be "lifted" into a unified framework using object-oriented programming in Python. We demonstrate how clean, interoperable, reproducible programming libraries can be used to access and rapidly iterate on variants of Simulated Annealing in a manner which can be extended to serve as a best practices blueprint or design pattern for a data-driven optimization library.

In this work, we address the problem of large language model (LLM) unlearning, aiming to remove unwanted data influences and associated model capabilities (e.g., copyrighted data or harmful content generation) while preserving essential model utilities, without the need for retraining from scratch. Despite the growing need for LLM unlearning, a principled optimization framework remains lacking. To this end, we revisit the state-of-the-art approach, negative preference optimization (NPO), and identify the issue of reference model bias, which could undermine NPO's effectiveness, particularly when unlearning forget data of varying difficulty. Given that, we propose a simple yet effective unlearning optimization framework, called SimNPO, showing that 'simplicity' in removing the reliance on a reference model (through the lens of simple preference optimization) benefits unlearning. We also provide deeper insights into SimNPO's advantages, supported by analysis using mixtures of Markov chains. Furthermore, we present extensive experiments validating SimNPO's superiority over existing unlearning baselines in benchmarks like TOFU and MUSE, and robustness against relearning attacks. Codes are available at https://github.com/OPTML-Group/Unlearn-Simple.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.

Model-Free Reinforcement Learning (RL) algorithms either learn how to map states to expected rewards or search for policies that can maximize a certain performance function. Model-Based algorithms instead, aim to learn an approximation of the underlying model of the RL environment and then use it in combination with planning algorithms. Upside-Down Reinforcement Learning (UDRL) is a novel learning paradigm that aims to learn how to predict actions from states and desired commands. This task is formulated as a Supervised Learning problem and has successfully been tackled by Neural Networks (NNs). In this paper, we investigate whether function approximation algorithms other than NNs can also be used within a UDRL framework. Our experiments, performed over several popular optimal control benchmarks, show that tree-based methods like Random Forests and Extremely Randomized Trees can perform just as well as NNs with the significant benefit of resulting in policies that are inherently more interpretable than NNs, therefore paving the way for more transparent, safe, and robust RL.

Many deep learning applications benefit from using large models with billions of parameters. Training these models is notoriously expensive due to the need for specialized HPC clusters. In this work, we consider alternative setups for training large models: using cheap "preemptible" instances or pooling existing resources from multiple regions. We analyze the performance of existing model-parallel algorithms in these conditions and find configurations where training larger models becomes less communication-intensive. Based on these findings, we propose SWARM parallelism, a model-parallel training algorithm designed for poorly connected, heterogeneous and unreliable devices. SWARM creates temporary randomized pipelines between nodes that are rebalanced in case of failure. We empirically validate our findings and compare SWARM parallelism with existing large-scale training approaches. Finally, we combine our insights with compression strategies to train a large Transformer language model with 1B shared parameters (approximately 13B before sharing) on preemptible T4 GPUs with less than 200Mb/s network.

Clustering is a widely deployed unsupervised learning tool. Model-based clustering is a flexible framework to tackle data heterogeneity when the clusters have different shapes. Likelihood-based inference for mixture distributions often involves non-convex and high-dimensional objective functions, imposing difficult computational and statistical challenges. The classic expectation-maximization (EM) algorithm is a computationally thrifty iterative method that maximizes a surrogate function minorizing the log-likelihood of observed data in each iteration, which however suffers from bad local maxima even in the special case of the standard Gaussian mixture model with common isotropic covariance matrices. On the other hand, recent studies reveal that the unique global solution of a semidefinite programming (SDP) relaxed K-means achieves the information-theoretically sharp threshold for perfectly recovering the cluster labels under the standard Gaussian mixture model. In this paper, we extend the SDP approach to a general setting by integrating cluster labels as model parameters and propose an iterative likelihood adjusted SDP (iLA-SDP) method that directly maximizes the exact observed likelihood in the presence of data heterogeneity. By lifting the cluster assignment to group-specific membership matrices, iLA-SDP avoids centroids estimation -- a key feature that allows exact recovery under well-separateness of centroids without being trapped by their adversarial configurations. Thus iLA-SDP is less sensitive than EM to initialization and more stable on high-dimensional data. Our numeric experiments demonstrate that iLA-SDP can achieve lower mis-clustering errors over several widely used clustering methods including K-means, SDP and EM algorithms.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

We introduce transductive program synthesis, a new formulation of the program synthesis task that explicitly leverages test inputs during synthesis. While prior approaches to program synthesis--whether based on natural language descriptions or input-output examples--typically aim to generalize from training examples, they often struggle with robustness, especially in real-world settings where training examples are limited and test inputs involve various edge cases. To address this, we propose a novel framework that improves robustness by treating synthesis as an active learning over a finite hypothesis class defined by programs' outputs. We use an LLM to predict outputs for selected test inputs and eliminate inconsistent hypotheses, where the inputs are chosen via a greedy maximin algorithm to minimize the number of LLM queries required. We evaluate our approach on four benchmarks: Playgol, MBPP+, 1D-ARC, and programmatic world modeling on MiniGrid. We demonstrate that our method significantly improves program synthesis in both accuracy and efficiency. We release our code at https://github.com/klee972/SYNTRA.

We present a novel adaptive optimization algorithm for large-scale machine learning problems. Equipped with a low-cost estimate of local curvature and Lipschitz smoothness, our method dynamically adapts the search direction and step-size. The search direction contains gradient information preconditioned by a well-scaled diagonal preconditioning matrix that captures the local curvature information. Our methodology does not require the tedious task of learning rate tuning, as the learning rate is updated automatically without adding an extra hyperparameter. We provide convergence guarantees on a comprehensive collection of optimization problems, including convex, strongly convex, and nonconvex problems, in both deterministic and stochastic regimes. We also conduct an extensive empirical evaluation on standard machine learning problems, justifying our algorithm's versatility and demonstrating its strong performance compared to other start-of-the-art first-order and second-order methods.

This paper aims to understand how neural networks learn algorithmic reasoning by addressing two questions: How faithful are learned algorithms when they are effective, and why do neural networks fail to learn effective algorithms otherwise? To answer these questions, we use neural compilation, a technique that directly encodes a source algorithm into neural network parameters, enabling the network to compute the algorithm exactly. This enables comparison between compiled and conventionally learned parameters, intermediate vectors, and behaviors. This investigation is crucial for developing neural networks that robustly learn complexalgorithms from data. Our analysis focuses on graph neural networks (GNNs), which are naturally aligned with algorithmic reasoning tasks, specifically our choices of BFS, DFS, and Bellman-Ford, which cover the spectrum of effective, faithful, and ineffective learned algorithms. Commonly, learning algorithmic reasoning is framed as induction over synthetic data, where a parameterized model is trained on inputs, traces, and outputs produced by an underlying ground truth algorithm. In contrast, we introduce a neural compilation method for GNNs, which sets network parameters analytically, bypassing training. Focusing on GNNs leverages their alignment with algorithmic reasoning, extensive algorithmic induction literature, and the novel application of neural compilation to GNNs. Overall, this paper aims to characterize expressability-trainability gaps - a fundamental shortcoming in learning algorithmic reasoning. We hypothesize that inductive learning is most effective for parallel algorithms contained within the computational class NC.

Many graph algorithms can be viewed as sets of rules that are iteratively applied, with the number of iterations dependent on the size and complexity of the input graph. Existing machine learning architectures often struggle to represent these algorithmic decisions as discrete state transitions. Therefore, we propose a novel framework: GraphFSA (Graph Finite State Automaton). GraphFSA is designed to learn a finite state automaton that runs on each node of a given graph. We test GraphFSA on cellular automata problems, showcasing its abilities in a straightforward algorithmic setting. For a comprehensive empirical evaluation of our framework, we create a diverse range of synthetic problems. As our main application, we then focus on learning more elaborate graph algorithms. Our findings suggest that GraphFSA exhibits strong generalization and extrapolation abilities, presenting an alternative approach to represent these algorithms.

Diffusion models are emerging expressive generative models, in which a large number of time steps (inference steps) are required for a single image generation. To accelerate such tedious process, reducing steps uniformly is considered as an undisputed principle of diffusion models. We consider that such a uniform assumption is not the optimal solution in practice; i.e., we can find different optimal time steps for different models. Therefore, we propose to search the optimal time steps sequence and compressed model architecture in a unified framework to achieve effective image generation for diffusion models without any further training. Specifically, we first design a unified search space that consists of all possible time steps and various architectures. Then, a two stage evolutionary algorithm is introduced to find the optimal solution in the designed search space. To further accelerate the search process, we employ FID score between generated and real samples to estimate the performance of the sampled examples. As a result, the proposed method is (i).training-free, obtaining the optimal time steps and model architecture without any training process; (ii). orthogonal to most advanced diffusion samplers and can be integrated to gain better sample quality. (iii). generalized, where the searched time steps and architectures can be directly applied on different diffusion models with the same guidance scale. Experimental results show that our method achieves excellent performance by using only a few time steps, e.g. 17.86 FID score on ImageNet 64 times 64 with only four steps, compared to 138.66 with DDIM. The code is available at https://github.com/lilijiangg/AutoDiffusion.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

Mixed Integer Linear Programming (MILP) is essential for modeling complex decision-making problems but faces challenges in computational tractability and requires expert formulation. Current deep learning approaches for MILP focus on specific problem classes and do not generalize to unseen classes. To address this shortcoming, we take a foundation model training approach, where we train a single deep learning model on a diverse set of MILP problems to generalize across problem classes. As existing datasets for MILP lack diversity and volume, we introduce MILP-Evolve, a novel LLM-based evolutionary framework that is capable of generating a large set of diverse MILP classes with an unlimited amount of instances. We study our methodology on three key learning tasks that capture diverse aspects of MILP: (1) integrality gap prediction, (2) learning to branch, and (3) a new task of aligning MILP instances with natural language descriptions. Our empirical results show that models trained on the data generated by MILP-Evolve achieve significant improvements on unseen problems, including MIPLIB benchmarks. Our work highlights the potential of moving towards a foundation model approach for MILP that can generalize to a broad range of MILP applications. Our code and data are publicly available at https://github.com/microsoft/OptiGuide.

Combinatorial problems are present in a wide range of industries. Constraint Programming (CP) is a well-suited problem-solving paradigm, but its core process, namely constraint modelling, is a bottleneck for wider adoption. Aiming to alleviate this bottleneck, recent studies have explored using Large Language Models (LLMs) as modelling assistants, transforming combinatorial problem descriptions to executable constraint models, similar to coding assistants. However, the existing evaluation datasets for constraint modelling are often limited to small, homogeneous, or domain-specific instances, which do not capture the diversity of real-world scenarios. This work addresses this gap by introducing CP-Bench, a novel benchmark dataset that includes a diverse set of well-known combinatorial problem classes sourced from the CP community, structured explicitly for evaluating LLM-driven CP modelling. With this dataset, and given the variety of constraint modelling frameworks, we compare and evaluate the modelling capabilities of LLMs for three distinct constraint modelling systems, which vary in abstraction level and underlying syntax: the high-level MiniZinc language and Python-based CPMpy library, and the lower-level Python interface of the OR-Tools CP-SAT solver. In order to enhance the ability of LLMs to produce valid constraint models, we systematically evaluate the use of prompt-based and inference-time compute methods adapted from existing LLM-based code generation research. Our results underscore the modelling convenience provided by Python-based frameworks, as well as the effectiveness of documentation-rich system prompts, which, augmented with repeated sampling and self-verification, achieve further improvements, reaching up to 70\% accuracy on this new, highly challenging benchmark.

A major challenge in training large-scale machine learning models is configuring the training process to maximize model performance, i.e., finding the best training setup from a vast design space. In this work, we unlock a gradient-based approach to this problem. We first introduce an algorithm for efficiently calculating metagradients -- gradients through model training -- at scale. We then introduce a "smooth model training" framework that enables effective optimization using metagradients. With metagradient descent (MGD), we greatly improve on existing dataset selection methods, outperform accuracy-degrading data poisoning attacks by an order of magnitude, and automatically find competitive learning rate schedules.

We study reward-free reinforcement learning (RL) with linear function approximation, where the agent works in two phases: (1) in the exploration phase, the agent interacts with the environment but cannot access the reward; and (2) in the planning phase, the agent is given a reward function and is expected to find a near-optimal policy based on samples collected in the exploration phase. The sample complexities of existing reward-free algorithms have a polynomial dependence on the planning horizon, which makes them intractable for long planning horizon RL problems. In this paper, we propose a new reward-free algorithm for learning linear mixture Markov decision processes (MDPs), where the transition probability can be parameterized as a linear combination of known feature mappings. At the core of our algorithm is uncertainty-weighted value-targeted regression with exploration-driven pseudo-reward and a high-order moment estimator for the aleatoric and epistemic uncertainties. When the total reward is bounded by 1, we show that our algorithm only needs to explore tilde O( d^2varepsilon^{-2}) episodes to find an varepsilon-optimal policy, where d is the dimension of the feature mapping. The sample complexity of our algorithm only has a polylogarithmic dependence on the planning horizon and therefore is ``horizon-free''. In addition, we provide an Omega(d^2varepsilon^{-2}) sample complexity lower bound, which matches the sample complexity of our algorithm up to logarithmic factors, suggesting that our algorithm is optimal.

In the realm of machine learning, traditional model development and automated approaches like AutoML typically rely on layers of abstraction, such as tree-based or Cartesian genetic programming. Our study introduces "Guided Evolution" (GE), a novel framework that diverges from these methods by utilizing Large Language Models (LLMs) to directly modify code. GE leverages LLMs for a more intelligent, supervised evolutionary process, guiding mutations and crossovers. Our unique "Evolution of Thought" (EoT) technique further enhances GE by enabling LLMs to reflect on and learn from the outcomes of previous mutations. This results in a self-sustaining feedback loop that augments decision-making in model evolution. GE maintains genetic diversity, crucial for evolutionary algorithms, by leveraging LLMs' capability to generate diverse responses from expertly crafted prompts and modulate model temperature. This not only accelerates the evolution process but also injects expert like creativity and insight into the process. Our application of GE in evolving the ExquisiteNetV2 model demonstrates its efficacy: the LLM-driven GE autonomously produced variants with improved accuracy, increasing from 92.52% to 93.34%, without compromising model compactness. This underscores the potential of LLMs to accelerate the traditional model design pipeline, enabling models to autonomously evolve and enhance their own designs.

To overcome the overparameterized problem in Pre-trained Language Models (PLMs), pruning is widely used as a simple and straightforward compression method by directly removing unimportant weights. Previous first-order methods successfully compress PLMs to extremely high sparsity with little performance drop. These methods, such as movement pruning, use first-order information to prune PLMs while fine-tuning the remaining weights. In this work, we argue fine-tuning is redundant for first-order pruning, since first-order pruning is sufficient to converge PLMs to downstream tasks without fine-tuning. Under this motivation, we propose Static Model Pruning (SMP), which only uses first-order pruning to adapt PLMs to downstream tasks while achieving the target sparsity level. In addition, we also design a new masking function and training objective to further improve SMP. Extensive experiments at various sparsity levels show SMP has significant improvements over first-order and zero-order methods. Unlike previous first-order methods, SMP is also applicable to low sparsity and outperforms zero-order methods. Meanwhile, SMP is more parameter efficient than other methods due to it does not require fine-tuning.

Machine learning is a prevalent approach to tame the complexity of design space exploration for domain-specific architectures. Using ML for design space exploration poses challenges. First, it's not straightforward to identify the suitable algorithm from an increasing pool of ML methods. Second, assessing the trade-offs between performance and sample efficiency across these methods is inconclusive. Finally, lack of a holistic framework for fair, reproducible, and objective comparison across these methods hinders progress of adopting ML-aided architecture design space exploration and impedes creating repeatable artifacts. To mitigate these challenges, we introduce ArchGym, an open-source gym and easy-to-extend framework that connects diverse search algorithms to architecture simulators. To demonstrate utility, we evaluate ArchGym across multiple vanilla and domain-specific search algorithms in designing custom memory controller, deep neural network accelerators, and custom SoC for AR/VR workloads, encompassing over 21K experiments. Results suggest that with unlimited samples, ML algorithms are equally favorable to meet user-defined target specification if hyperparameters are tuned; no solution is necessarily better than another (e.g., reinforcement learning vs. Bayesian methods). We coin the term hyperparameter lottery to describe the chance for a search algorithm to find an optimal design provided meticulously selected hyperparameters. The ease of data collection and aggregation in ArchGym facilitates research in ML-aided architecture design space exploration. As a case study, we show this advantage by developing a proxy cost model with an RMSE of 0.61% that offers a 2,000-fold reduction in simulation time. Code and data for ArchGym is available at https://bit.ly/ArchGym.

Given a matrix Min R^{mtimes n}, the low rank matrix completion problem asks us to find a rank-k approximation of M as UV^top for Uin R^{mtimes k} and Vin R^{ntimes k} by only observing a few entries specified by a set of entries Omegasubseteq [m]times [n]. In particular, we examine an approach that is widely used in practice -- the alternating minimization framework. Jain, Netrapalli and Sanghavi~jns13 showed that if M has incoherent rows and columns, then alternating minimization provably recovers the matrix M by observing a nearly linear in n number of entries. While the sample complexity has been subsequently improved~glz17, alternating minimization steps are required to be computed exactly. This hinders the development of more efficient algorithms and fails to depict the practical implementation of alternating minimization, where the updates are usually performed approximately in favor of efficiency. In this paper, we take a major step towards a more efficient and error-robust alternating minimization framework. To this end, we develop an analytical framework for alternating minimization that can tolerate moderate amount of errors caused by approximate updates. Moreover, our algorithm runs in time widetilde O(|Omega| k), which is nearly linear in the time to verify the solution while preserving the sample complexity. This improves upon all prior known alternating minimization approaches which require widetilde O(|Omega| k^2) time.

Integer sequences are of central importance to the modeling of concepts admitting complete finitary descriptions. We introduce a novel view on the learning of such concepts and lay down a set of benchmarking tasks aimed at conceptual understanding by machine learning models. These tasks indirectly assess model ability to abstract, and challenge them to reason both interpolatively and extrapolatively from the knowledge gained by observing representative examples. To further aid research in knowledge representation and reasoning, we present FACT, the Finitary Abstraction Comprehension Toolkit. The toolkit surrounds a large dataset of integer sequences comprising both organic and synthetic entries, a library for data pre-processing and generation, a set of model performance evaluation tools, and a collection of baseline model implementations, enabling the making of the future advancements with ease.

Bilevel optimization has shown its utility across various machine learning settings, yet most algorithms in practice require second-order information, making it challenging to scale them up. Only recently, a paradigm of first-order algorithms has emerged in the theoretical literature, capable of effectively addressing bilevel optimization problems. Nevertheless, the practical efficiency of this paradigm remains unverified, particularly in the context of large language models (LLMs). This paper introduces the first scalable instantiation of this paradigm called ScaleBiO, focusing on bilevel optimization for large-scale LLM data reweighting. By combining with a recently proposed memory-efficient training technique called LISA, our novel algorithm allows the paradigm to scale to sim30B-sized LLMs on 8timesH100 GPUs, marking the first successful application of bilevel optimization under practical scenarios for large-sized LLMs. Empirically, extensive experiments on data reweighting verify the effectiveness of ScaleBiO for different-scaled models, including Llama-3-8B, Gemma-2-9B, Qwen-2-7B, and Qwen-2.5-32B, where bilevel optimization succeeds in instruction-following and math reasoning tasks, outperforming several popular baselines, including uniform sampling, influence-aware data filtering, and reference-model-based sampling methods. Theoretically, ScaleBiO ensures the optimality of the learned data weights, along with a convergence guarantee matching the conventional first-order bilevel optimization paradigm on smooth and strongly convex objectives.

AIOps (Artificial Intelligence for IT Operations) solutions leverage the tremendous amount of data produced during the operation of large-scale systems and machine learning models to assist software practitioners in their system operations. Existing AIOps solutions usually maintain AIOps models against concept drift through periodical retraining, despite leaving a pile of discarded historical models that may perform well on specific future data. Other prior works propose dynamically selecting models for prediction tasks from a set of candidate models to optimize the model performance. However, there is no prior work in the AIOps area that assesses the use of model selection mechanisms on historical models to improve model performance or robustness. To fill the gap, we evaluate several model selection mechanisms by assessing their capabilities in selecting the optimal AIOps models that were built in the past to make predictions for the target data. We performed a case study on three large-scale public operation datasets: two trace datasets from the cloud computing platforms of Google and Alibaba, and one disk stats dataset from the BackBlaze cloud storage data center. We observe that the model selection mechnisms utilizing temporal adjacency tend to have a better performance and can prevail the periodical retraining approach. Our findings also highlight a performance gap between existing model selection mechnisms and the theoretical upper bound which may motivate future researchers and practitioners in investigating more efficient and effective model selection mechanisms that fit in the context of AIOps.

The number of publicly available models is rapidly increasing, yet most remain undocumented. Users looking for suitable models for their tasks must first determine what each model does. Training machine learning models to infer missing documentation directly from model weights is challenging, as these weights often contain significant variation unrelated to model functionality (denoted nuisance). Here, we identify a key property of real-world models: most public models belong to a small set of Model Trees, where all models within a tree are fine-tuned from a common ancestor (e.g., a foundation model). Importantly, we find that within each tree there is less nuisance variation between models. Concretely, while learning across Model Trees requires complex architectures, even a linear classifier trained on a single model layer often works within trees. While effective, these linear classifiers are computationally expensive, especially when dealing with larger models that have many parameters. To address this, we introduce Probing Experts (ProbeX), a theoretically motivated and lightweight method. Notably, ProbeX is the first probing method specifically designed to learn from the weights of a single hidden model layer. We demonstrate the effectiveness of ProbeX by predicting the categories in a model's training dataset based only on its weights. Excitingly, ProbeX can map the weights of Stable Diffusion into a weight-language embedding space, enabling model search via text, i.e., zero-shot model classification.

Twenty-seven years ago, E. Freuder highlighted that "Constraint programming represents one of the closest approaches computer science has yet made to the Holy Grail of programming: the user states the problem, the computer solves it". Nowadays, CP users have great modeling tools available (like Minizinc and CPMpy), allowing them to formulate the problem and then let a solver do the rest of the job, getting closer to the stated goal. However, this still requires the CP user to know the formalism and respect it. Another significant challenge lies in the expertise required to effectively model combinatorial problems. All this limits the wider adoption of CP. In this position paper, we investigate a possible approach to leverage pre-trained Large Language Models to extract models from textual problem descriptions. More specifically, we take inspiration from the Natural Language Processing for Optimization (NL4OPT) challenge and present early results with a decomposition-based prompting approach to GPT Models.

Model merging has become one of the key technologies for enhancing the capabilities and efficiency of Large Language Models (LLMs). However, our understanding of the expected performance gains and principles when merging any two models remains limited. In this work, we introduce model kinship, the degree of similarity or relatedness between LLMs, analogous to biological evolution. With comprehensive empirical analysis, we find that there is a certain relationship between model kinship and the performance gains after model merging, which can help guide our selection of candidate models. Inspired by this, we propose a new model merging strategy: Top-k Greedy Merging with Model Kinship, which can yield better performance on benchmark datasets. Specifically, we discover that using model kinship as a criterion can assist us in continuously performing model merging, alleviating the degradation (local optima) in model evolution, whereas model kinship can serve as a guide to escape these traps. Code is available at https://github.com/zjunlp/ModelKinship.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

Robust validation metrics remain essential in contemporary deep learning, not only to detect overfitting and poor generalization, but also to monitor training dynamics. In the supervised classification setting, we investigate whether interactions between training data and model weights can yield such a metric that both tracks generalization during training and attributes performance to individual training samples. We introduce Gradient-Weight Alignment (GWA), quantifying the coherence between per-sample gradients and model weights. We show that effective learning corresponds to coherent alignment, while misalignment indicates deteriorating generalization. GWA is efficiently computable during training and reflects both sample-specific contributions and dataset-wide learning dynamics. Extensive experiments show that GWA accurately predicts optimal early stopping, enables principled model comparisons, and identifies influential training samples, providing a validation-set-free approach for model analysis directly from the training data.

In this paper, we establish a connection between the parameterization of flow-based and energy-based generative models, and present a new flow-based modeling approach called energy-based normalizing flow (EBFlow). We demonstrate that by optimizing EBFlow with score-matching objectives, the computation of Jacobian determinants for linear transformations can be entirely bypassed. This feature enables the use of arbitrary linear layers in the construction of flow-based models without increasing the computational time complexity of each training iteration from O(D^2L) to O(D^3L) for an L-layered model that accepts D-dimensional inputs. This makes the training of EBFlow more efficient than the commonly-adopted maximum likelihood training method. In addition to the reduction in runtime, we enhance the training stability and empirical performance of EBFlow through a number of techniques developed based on our analysis of the score-matching methods. The experimental results demonstrate that our approach achieves a significant speedup compared to maximum likelihood estimation while outperforming prior methods with a noticeable margin in terms of negative log-likelihood (NLL).

Large Language Models (LLMs) have long held sway in the realms of artificial intelligence research. Numerous efficient techniques, including weight pruning, quantization, and distillation, have been embraced to compress LLMs, targeting memory reduction and inference acceleration, which underscore the redundancy in LLMs. However, most model compression techniques concentrate on weight optimization, overlooking the exploration of optimal architectures. Besides, traditional architecture search methods, limited by the elevated complexity with extensive parameters, struggle to demonstrate their effectiveness on LLMs. In this paper, we propose a training-free architecture search framework to identify optimal subnets that preserve the fundamental strengths of the original LLMs while achieving inference acceleration. Furthermore, after generating subnets that inherit specific weights from the original LLMs, we introduce a reformation algorithm that utilizes the omitted weights to rectify the inherited weights with a small amount of calibration data. Compared with SOTA training-free structured pruning works that can generate smaller networks, our method demonstrates superior performance across standard benchmarks. Furthermore, our generated subnets can directly reduce the usage of GPU memory and achieve inference acceleration.

We introduce a new framework for sample-efficient model evaluation that we call active testing. While approaches like active learning reduce the number of labels needed for model training, existing literature largely ignores the cost of labeling test data, typically unrealistically assuming large test sets for model evaluation. This creates a disconnect to real applications, where test labels are important and just as expensive, e.g. for optimizing hyperparameters. Active testing addresses this by carefully selecting the test points to label, ensuring model evaluation is sample-efficient. To this end, we derive theoretically-grounded and intuitive acquisition strategies that are specifically tailored to the goals of active testing, noting these are distinct to those of active learning. As actively selecting labels introduces a bias; we further show how to remove this bias while reducing the variance of the estimator at the same time. Active testing is easy to implement and can be applied to any supervised machine learning method. We demonstrate its effectiveness on models including WideResNets and Gaussian processes on datasets including Fashion-MNIST and CIFAR-100.

Meta-reinforcement learning (meta-RL) is a promising framework for tackling challenging domains requiring efficient exploration. Existing meta-RL algorithms are characterized by low sample efficiency, and mostly focus on low-dimensional task distributions. In parallel, model-based RL methods have been successful in solving partially observable MDPs, of which meta-RL is a special case. In this work, we leverage this success and propose a new model-based approach to meta-RL, based on elements from existing state-of-the-art model-based and meta-RL methods. We demonstrate the effectiveness of our approach on common meta-RL benchmark domains, attaining greater return with better sample efficiency (up to 15times) while requiring very little hyperparameter tuning. In addition, we validate our approach on a slate of more challenging, higher-dimensional domains, taking a step towards real-world generalizing agents.

The sparsely gated mixture of experts (MoE) architecture sends different inputs to different subnetworks, i.e., experts, through trainable routers. MoE reduces the training computation significantly for large models, but its deployment can be still memory or computation expensive for some downstream tasks. Model pruning is a popular approach to reduce inference computation, but its application in MoE architecture is largely unexplored. To the best of our knowledge, this paper provides the first provably efficient technique for pruning experts in finetuned MoE models. We theoretically prove that prioritizing the pruning of the experts with a smaller change of the routers l2 norm from the pretrained model guarantees the preservation of test accuracy, while significantly reducing the model size and the computational requirements. Although our theoretical analysis is centered on binary classification tasks on simplified MoE architecture, our expert pruning method is verified on large vision MoE models such as VMoE and E3MoE finetuned on benchmark datasets such as CIFAR10, CIFAR100, and ImageNet.

As the development of cities, traffic congestion becomes an increasingly pressing issue, and traffic prediction is a classic method to relieve that issue. Traffic prediction is one specific application of spatio-temporal prediction learning, like taxi scheduling, weather prediction, and ship trajectory prediction. Against these problems, classical spatio-temporal prediction learning methods including deep learning, require large amounts of training data. In reality, some newly developed cities with insufficient sensors would not hold that assumption, and the data scarcity makes predictive performance worse. In such situation, the learning method on insufficient data is known as few-shot learning (FSL), and the FSL of traffic prediction remains challenges. On the one hand, graph structures' irregularity and dynamic nature of graphs cannot hold the performance of spatio-temporal learning method. On the other hand, conventional domain adaptation methods cannot work well on insufficient training data, when transferring knowledge from different domains to the intended target domain.To address these challenges, we propose a novel spatio-temporal domain adaptation (STDA) method that learns transferable spatio-temporal meta-knowledge from data-sufficient cities in an adversarial manner. This learned meta-knowledge can improve the prediction performance of data-scarce cities. Specifically, we train the STDA model using a Model-Agnostic Meta-Learning (MAML) based episode learning process, which is a model-agnostic meta-learning framework that enables the model to solve new learning tasks using only a small number of training samples. We conduct numerous experiments on four traffic prediction datasets, and our results show that the prediction performance of our model has improved by 7\% compared to baseline models on the two metrics of MAE and RMSE.

While machine learning has advanced through massive parallelization, we identify a critical blind spot: some problems are fundamentally sequential. These "inherently serial" problems-from mathematical reasoning to physical simulations to sequential decision-making-require dependent computational steps that cannot be parallelized. Drawing from complexity theory, we formalize this distinction and demonstrate that current parallel-centric architectures face fundamental limitations on such tasks. We argue that recognizing the serial nature of computation holds profound implications on machine learning, model design, hardware development. As AI tackles increasingly complex reasoning, deliberately scaling serial computation-not just parallel computation-is essential for continued progress.

Model-free control strategies such as reinforcement learning have shown the ability to learn control strategies without requiring an accurate model or simulator of the world. While this is appealing due to the lack of modeling requirements, such methods can be sample inefficient, making them impractical in many real-world domains. On the other hand, model-based control techniques leveraging accurate simulators can circumvent these challenges and use a large amount of cheap simulation data to learn controllers that can effectively transfer to the real world. The challenge with such model-based techniques is the requirement for an extremely accurate simulation, requiring both the specification of appropriate simulation assets and physical parameters. This requires considerable human effort to design for every environment being considered. In this work, we propose a learning system that can leverage a small amount of real-world data to autonomously refine a simulation model and then plan an accurate control strategy that can be deployed in the real world. Our approach critically relies on utilizing an initial (possibly inaccurate) simulator to design effective exploration policies that, when deployed in the real world, collect high-quality data. We demonstrate the efficacy of this paradigm in identifying articulation, mass, and other physical parameters in several challenging robotic manipulation tasks, and illustrate that only a small amount of real-world data can allow for effective sim-to-real transfer. Project website at https://weirdlabuw.github.io/asid

Many program synthesis tasks prove too challenging for even state-of-the-art language models to solve in single attempts. Search-based evolutionary methods offer a promising alternative by exploring solution spaces iteratively, but their effectiveness remain limited by the fixed capabilities of the underlying generative model. We propose SOAR, a method that learns program synthesis by integrating language models into a self-improving evolutionary loop. SOAR alternates between (1) an evolutionary search that uses an LLM to sample and refine candidate solutions, and (2) a hindsight learning phase that converts search attempts into valid problem-solution pairs used to fine-tune the LLM's sampling and refinement capabilities\, -- \,enabling increasingly effective search in subsequent iterations. On the challenging ARC-AGI benchmark, SOAR achieves significant performance gains across model scales and iterations, leveraging positive transfer between the sampling and refinement finetuning tasks. These improvements carry over to test-time adaptation, enabling SOAR to solve 52\% of the public test set. Our code is open-sourced at: https://github.com/flowersteam/SOAR

This work studies the combinatorial optimization problem of finding an optimal core tensor shape, also called multilinear rank, for a size-constrained Tucker decomposition. We give an algorithm with provable approximation guarantees for its reconstruction error via connections to higher-order singular values. Specifically, we introduce a novel Tucker packing problem, which we prove is NP-hard, and give a polynomial-time approximation scheme based on a reduction to the 2-dimensional knapsack problem with a matroid constraint. We also generalize our techniques to tree tensor network decompositions. We implement our algorithm using an integer programming solver, and show that its solution quality is competitive with (and sometimes better than) the greedy algorithm that uses the true Tucker decomposition loss at each step, while also running up to 1000x faster.

We consider stochastic unconstrained bilevel optimization problems when only the first-order gradient oracles are available. While numerous optimization methods have been proposed for tackling bilevel problems, existing methods either tend to require possibly expensive calculations regarding Hessians of lower-level objectives, or lack rigorous finite-time performance guarantees. In this work, we propose a Fully First-order Stochastic Approximation (F2SA) method, and study its non-asymptotic convergence properties. Specifically, we show that F2SA converges to an epsilon-stationary solution of the bilevel problem after epsilon^{-7/2}, epsilon^{-5/2}, and epsilon^{-3/2} iterations (each iteration using O(1) samples) when stochastic noises are in both level objectives, only in the upper-level objective, and not present (deterministic settings), respectively. We further show that if we employ momentum-assisted gradient estimators, the iteration complexities can be improved to epsilon^{-5/2}, epsilon^{-4/2}, and epsilon^{-3/2}, respectively. We demonstrate even superior practical performance of the proposed method over existing second-order based approaches on MNIST data-hypercleaning experiments.

The Travelling Salesman Problem (TSP) remains a fundamental challenge in combinatorial optimization, inspiring diverse algorithmic strategies. This paper revisits the "heatmap + Monte Carlo Tree Search (MCTS)" paradigm that has recently gained traction for learning-based TSP solutions. Within this framework, heatmaps encode the likelihood of edges forming part of the optimal tour, and MCTS refines this probabilistic guidance to discover optimal solutions. Contemporary approaches have predominantly emphasized the refinement of heatmap generation through sophisticated learning models, inadvertently sidelining the critical role of MCTS. Our extensive empirical analysis reveals two pivotal insights: 1) The configuration of MCTS strategies profoundly influences the solution quality, demanding meticulous tuning to leverage their full potential; 2) Our findings demonstrate that a rudimentary and parameter-free heatmap, derived from the intrinsic k-nearest nature of TSP, can rival or even surpass the performance of complicated heatmaps, with strong generalizability across various scales. Empirical evaluations across various TSP scales underscore the efficacy of our approach, achieving competitive results. These observations challenge the prevailing focus on heatmap sophistication, advocating a reevaluation of the paradigm to harness both components synergistically. Our code is available at: https://github.com/LOGO-CUHKSZ/rethink_mcts_tsp.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

We study the connection between multicalibration and boosting for squared error regression. First we prove a useful characterization of multicalibration in terms of a ``swap regret'' like condition on squared error. Using this characterization, we give an exceedingly simple algorithm that can be analyzed both as a boosting algorithm for regression and as a multicalibration algorithm for a class H that makes use only of a standard squared error regression oracle for H. We give a weak learning assumption on H that ensures convergence to Bayes optimality without the need to make any realizability assumptions -- giving us an agnostic boosting algorithm for regression. We then show that our weak learning assumption on H is both necessary and sufficient for multicalibration with respect to H to imply Bayes optimality. We also show that if H satisfies our weak learning condition relative to another class C then multicalibration with respect to H implies multicalibration with respect to C. Finally we investigate the empirical performance of our algorithm experimentally using an open source implementation that we make available. Our code repository can be found at https://github.com/Declancharrison/Level-Set-Boosting.

This paper investigates the global convergence of stepsized Newton methods for convex functions. We propose several simple stepsize schedules with fast global convergence guarantees, up to O (k^{-3}), nearly matching lower complexity bounds Omega (k^{-3.5}) of second-order methods. For cases with multiple plausible smoothness parameterizations or an unknown smoothness constant, we introduce a stepsize backtracking procedure that ensures convergence as if the optimal smoothness parameters were known.

We study nonparametric density estimation in non-stationary drift settings. Given a sequence of independent samples taken from a distribution that gradually changes in time, the goal is to compute the best estimate for the current distribution. We prove tight minimax risk bounds for both discrete and continuous smooth densities, where the minimum is over all possible estimates and the maximum is over all possible distributions that satisfy the drift constraints. Our technique handles a broad class of drift models, and generalizes previous results on agnostic learning under drift.

The performance of an algorithm often critically depends on its parameter configuration. While a variety of automated algorithm configuration methods have been proposed to relieve users from the tedious and error-prone task of manually tuning parameters, there is still a lot of untapped potential as the learned configuration is static, i.e., parameter settings remain fixed throughout the run. However, it has been shown that some algorithm parameters are best adjusted dynamically during execution, e.g., to adapt to the current part of the optimization landscape. Thus far, this is most commonly achieved through hand-crafted heuristics. A promising recent alternative is to automatically learn such dynamic parameter adaptation policies from data. In this article, we give the first comprehensive account of this new field of automated dynamic algorithm configuration (DAC), present a series of recent advances, and provide a solid foundation for future research in this field. Specifically, we (i) situate DAC in the broader historical context of AI research; (ii) formalize DAC as a computational problem; (iii) identify the methods used in prior-art to tackle this problem; (iv) conduct empirical case studies for using DAC in evolutionary optimization, AI planning, and machine learning.

We examine the connections between deterministic, complete, and general global optimisation of continuous functions and a general concept of regression from the perspective of constructive type theory via the concept of 'searchability'. We see how the property of convergence of global optimisation is a straightforward consequence of searchability. The abstract setting allows us to generalise searchability and continuity to higher-order functions, so that we can formulate novel convergence criteria for regression, derived from the convergence of global optimisation. All the theory and the motivating examples are fully formalised in the proof assistant Agda.

These days deep neural networks are ubiquitously used in a wide range of tasks, from image classification and machine translation to face identification and self-driving cars. In many applications, a single model error can lead to devastating financial, reputational and even life-threatening consequences. Therefore, it is crucially important to correct model mistakes quickly as they appear. In this work, we investigate the problem of neural network editing - how one can efficiently patch a mistake of the model on a particular sample, without influencing the model behavior on other samples. Namely, we propose Editable Training, a model-agnostic training technique that encourages fast editing of the trained model. We empirically demonstrate the effectiveness of this method on large-scale image classification and machine translation tasks.

Existing long-tailed recognition methods, aiming to train class-balanced models from long-tailed data, generally assume the models would be evaluated on the uniform test class distribution. However, practical test class distributions often violate this assumption (e.g., being either long-tailed or even inversely long-tailed), which may lead existing methods to fail in real applications. In this paper, we study a more practical yet challenging task, called test-agnostic long-tailed recognition, where the training class distribution is long-tailed while the test class distribution is agnostic and not necessarily uniform. In addition to the issue of class imbalance, this task poses another challenge: the class distribution shift between the training and test data is unknown. To tackle this task, we propose a novel approach, called Self-supervised Aggregation of Diverse Experts, which consists of two strategies: (i) a new skill-diverse expert learning strategy that trains multiple experts from a single and stationary long-tailed dataset to separately handle different class distributions; (ii) a novel test-time expert aggregation strategy that leverages self-supervision to aggregate the learned multiple experts for handling unknown test class distributions. We theoretically show that our self-supervised strategy has a provable ability to simulate test-agnostic class distributions. Promising empirical results demonstrate the effectiveness of our method on both vanilla and test-agnostic long-tailed recognition. Code is available at https://github.com/Vanint/SADE-AgnosticLT.

Machine learning (ML) recourse techniques are increasingly used in high-stakes domains, providing end users with actions to alter ML predictions, but they assume ML developers understand what input variables can be changed. However, a recourse plan's actionability is subjective and unlikely to match developers' expectations completely. We present GAM Coach, a novel open-source system that adapts integer linear programming to generate customizable counterfactual explanations for Generalized Additive Models (GAMs), and leverages interactive visualizations to enable end users to iteratively generate recourse plans meeting their needs. A quantitative user study with 41 participants shows our tool is usable and useful, and users prefer personalized recourse plans over generic plans. Through a log analysis, we explore how users discover satisfactory recourse plans, and provide empirical evidence that transparency can lead to more opportunities for everyday users to discover counterintuitive patterns in ML models. GAM Coach is available at: https://poloclub.github.io/gam-coach/.

We present a novel approach to accelerate stochastic gradient descent (SGD) by utilizing curvature information obtained from Hessian-vector products or finite differences of parameters and gradients, similar to the BFGS algorithm. Our approach involves two preconditioners: a matrix-free preconditioner and a low-rank approximation preconditioner. We update both preconditioners online using a criterion that is robust to stochastic gradient noise and does not require line search or damping. To preserve the corresponding symmetry or invariance, our preconditioners are constrained to certain connected Lie groups. The Lie group's equivariance property simplifies the preconditioner fitting process, while its invariance property eliminates the need for damping, which is commonly required in second-order optimizers. As a result, the learning rate for parameter updating and the step size for preconditioner fitting are naturally normalized, and their default values work well in most scenarios. Our proposed approach offers a promising direction for improving the convergence of SGD with low computational overhead. We demonstrate that Preconditioned SGD (PSGD) outperforms SoTA on Vision, NLP, and RL tasks across multiple modern deep-learning architectures. We have provided code for reproducing toy and large scale experiments in this paper.

Robust optimization provides a mathematical framework for modeling and solving decision-making problems under worst-case uncertainty. This work addresses two-stage robust optimization (2RO) problems (also called adjustable robust optimization), wherein first-stage and second-stage decisions are made before and after uncertainty is realized, respectively. This results in a nested min-max-min optimization problem which is extremely challenging computationally, especially when the decisions are discrete. We propose Neur2RO, an efficient machine learning-driven instantiation of column-and-constraint generation (CCG), a classical iterative algorithm for 2RO. Specifically, we learn to estimate the value function of the second-stage problem via a novel neural network architecture that is easy to optimize over by design. Embedding our neural network into CCG yields high-quality solutions quickly as evidenced by experiments on two 2RO benchmarks, knapsack and capital budgeting. For knapsack, Neur2RO finds solutions that are within roughly 2% of the best-known values in a few seconds compared to the three hours of the state-of-the-art exact branch-and-price algorithm; for larger and more complex instances, Neur2RO finds even better solutions. For capital budgeting, Neur2RO outperforms three variants of the k-adaptability algorithm, particularly on the largest instances, with a 10 to 100-fold reduction in solution time. Our code and data are available at https://github.com/khalil-research/Neur2RO.

LLMs are computationally expensive to pre-train due to their large scale. Model growth emerges as a promising approach by leveraging smaller models to accelerate the training of larger ones. However, the viability of these model growth methods in efficient LLM pre-training remains underexplored. This work identifies three critical textit{O}bstacles: (O1) lack of comprehensive evaluation, (O2) untested viability for scaling, and (O3) lack of empirical guidelines. To tackle O1, we summarize existing approaches into four atomic growth operators and systematically evaluate them in a standardized LLM pre-training setting. Our findings reveal that a depthwise stacking operator, called G_{stack}, exhibits remarkable acceleration in training, leading to decreased loss and improved overall performance on eight standard NLP benchmarks compared to strong baselines. Motivated by these promising results, we conduct extensive experiments to delve deeper into G_{stack} to address O2 and O3. For O2 (untested scalability), our study shows that G_{stack} is scalable and consistently performs well, with experiments up to 7B LLMs after growth and pre-training LLMs with 750B tokens. For example, compared to a conventionally trained 7B model using 300B tokens, our G_{stack} model converges to the same loss with 194B tokens, resulting in a 54.6\% speedup. We further address O3 (lack of empirical guidelines) by formalizing guidelines to determine growth timing and growth factor for G_{stack}, making it practical in general LLM pre-training. We also provide in-depth discussions and comprehensive ablation studies of G_{stack}. Our code and pre-trained model are available at https://llm-stacking.github.io/{https://llm-stacking.github.io/}.

The deployment constraints in practical applications necessitate the pruning of large-scale deep learning models, i.e., promoting their weight sparsity. As illustrated by the Lottery Ticket Hypothesis (LTH), pruning also has the potential of improving their generalization ability. At the core of LTH, iterative magnitude pruning (IMP) is the predominant pruning method to successfully find 'winning tickets'. Yet, the computation cost of IMP grows prohibitively as the targeted pruning ratio increases. To reduce the computation overhead, various efficient 'one-shot' pruning methods have been developed, but these schemes are usually unable to find winning tickets as good as IMP. This raises the question of how to close the gap between pruning accuracy and pruning efficiency? To tackle it, we pursue the algorithmic advancement of model pruning. Specifically, we formulate the pruning problem from a fresh and novel viewpoint, bi-level optimization (BLO). We show that the BLO interpretation provides a technically-grounded optimization base for an efficient implementation of the pruning-retraining learning paradigm used in IMP. We also show that the proposed bi-level optimization-oriented pruning method (termed BiP) is a special class of BLO problems with a bi-linear problem structure. By leveraging such bi-linearity, we theoretically show that BiP can be solved as easily as first-order optimization, thus inheriting the computation efficiency. Through extensive experiments on both structured and unstructured pruning with 5 model architectures and 4 data sets, we demonstrate that BiP can find better winning tickets than IMP in most cases, and is computationally as efficient as the one-shot pruning schemes, demonstrating 2-7 times speedup over IMP for the same level of model accuracy and sparsity.

Automata learning is a popular technique used to automatically construct an automaton model from queries. Much research went into devising ad hoc adaptations of algorithms for different types of automata. The CALF project seeks to unify these using category theory in order to ease correctness proofs and guide the design of new algorithms. In this paper, we extend CALF to cover learning of algebraic structures that may not have a coalgebraic presentation. Furthermore, we provide a detailed algorithmic account of an abstract version of the popular L* algorithm, which was missing from CALF. We instantiate the abstract theory to a large class of Set functors, by which we recover for the first time practical tree automata learning algorithms from an abstract framework and at the same time obtain new algorithms to learn algebras of quotiented polynomial functors.

Recently, there has been a widespread proliferation of "expert" language models that are specialized to a specific task or domain through parameter-efficient fine-tuning. How can we recycle large collections of expert language models to improve zero-shot generalization to unseen tasks? In this work, we propose Post-Hoc Adaptive Tokenwise Gating Over an Ocean of Specialized Experts (PHATGOOSE), which learns to route among specialized modules that were produced through parameter-efficient fine-tuning. Unlike past methods that learn to route among specialized models, PHATGOOSE explores the possibility that zero-shot generalization will be improved if different experts can be adaptively chosen for each token and at each layer in the model. Crucially, our method is post-hoc - it does not require simultaneous access to the datasets used to create the specialized models and only requires a modest amount of additional compute after each expert model is trained. In experiments covering a range of specialized model collections and zero-shot generalization benchmarks, we find that PHATGOOSE outperforms past methods for post-hoc routing and, in some cases, outperforms explicit multitask training (which requires simultaneous data access). To better understand the routing strategy learned by PHATGOOSE, we perform qualitative experiments to validate that PHATGOOSE's performance stems from its ability to make adaptive per-token and per-module expert choices. We release all of our code to support future work on improving zero-shot generalization by recycling specialized experts.

Neural Architecture Search methods are effective but often use complex algorithms to come up with the best architecture. We propose an approach with three basic steps that is conceptually much simpler. First we train N random architectures to generate N (architecture, validation accuracy) pairs and use them to train a regression model that predicts accuracy based on the architecture. Next, we use this regression model to predict the validation accuracies of a large number of random architectures. Finally, we train the top-K predicted architectures and deploy the model with the best validation result. While this approach seems simple, it is more than 20 times as sample efficient as Regularized Evolution on the NASBench-101 benchmark and can compete on ImageNet with more complex approaches based on weight sharing, such as ProxylessNAS.

The emergence of large language models (LLMs) has significantly pushed the frontiers of program synthesis. Advancement of LLM-based program synthesis calls for a thorough evaluation of LLM-generated code. Most evaluation frameworks focus on the (functional) correctness of generated code; efficiency, as an important measure of code quality, has been overlooked in existing evaluations. In this work, we develop ENAMEL (EfficeNcy AutoMatic EvaLuator), a rigorous and high-standard benchmark for evaluating the capability of LLMs in generating efficient code. Firstly, we propose a new efficiency metric called eff@k, which generalizes the pass@k metric from correctness to efficiency and appropriately handles right-censored execution time. Furthermore, we derive an unbiased and variance-reduced estimator of eff@k via Rao--Blackwellization; we also provide a numerically stable implementation for the new estimator. Secondly, to set a high-standard for efficiency evaluation, we employ a human expert to design best algorithms and implementations as our reference solutions of efficiency, many of which are much more efficient than existing canonical solutions in HumanEval and HumanEval+. Moreover, to ensure a rigorous evaluation, we employ a human expert to curate strong test case generators to filter out wrong code and differentiate suboptimal algorithms. An extensive study across 30 popular LLMs using our benchmark ENAMEL shows that LLMs still fall short of generating expert-level efficient code. Using two subsets of our problem set, we demonstrate that such deficiency is because current LLMs struggle in designing advanced algorithms and are barely aware of implementation optimization. Our benchmark is publicly available at https://github.com/q-rz/enamel .

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

Mixed Integer Linear Programming (MILP) is a fundamental tool for modeling combinatorial optimization problems. Recently, a growing body of research has used machine learning to accelerate MILP solving. Despite the increasing popularity of this approach, there is a lack of a common repository that provides distributions of similar MILP instances across different domains, at different hardness levels, with standardized test sets. In this paper, we introduce Distributional MIPLIB, a multi-domain library of problem distributions for advancing ML-guided MILP methods. We curate MILP distributions from existing work in this area as well as real-world problems that have not been used, and classify them into different hardness levels. It will facilitate research in this area by enabling comprehensive evaluation on diverse and realistic domains. We empirically illustrate the benefits of using Distributional MIPLIB as a research vehicle in two ways. We evaluate the performance of ML-guided variable branching on previously unused distributions to identify potential areas for improvement. Moreover, we propose to learn branching policies from a mix of distributions, demonstrating that mixed distributions achieve better performance compared to homogeneous distributions when there is limited data and generalize well to larger instances. The dataset is publicly available at https://sites.google.com/usc.edu/distributional-miplib/home.

Model-based reinforcement learning is a powerful tool, but collecting data to fit an accurate model of the system can be costly. Exploring an unknown environment in a sample-efficient manner is hence of great importance. However, the complexity of dynamics and the computational limitations of real systems make this task challenging. In this work, we introduce FLEX, an exploration algorithm for nonlinear dynamics based on optimal experimental design. Our policy maximizes the information of the next step and results in an adaptive exploration algorithm, compatible with generic parametric learning models and requiring minimal resources. We test our method on a number of nonlinear environments covering different settings, including time-varying dynamics. Keeping in mind that exploration is intended to serve an exploitation objective, we also test our algorithm on downstream model-based classical control tasks and compare it to other state-of-the-art model-based and model-free approaches. The performance achieved by FLEX is competitive and its computational cost is low.

Adversarial training is well-known to produce high-quality neural network models that are empirically robust against adversarial perturbations. Nevertheless, once a model has been adversarially trained, one often desires a certification that the model is truly robust against all future attacks. Unfortunately, when faced with adversarially trained models, all existing approaches have significant trouble making certifications that are strong enough to be practically useful. Linear programming (LP) techniques in particular face a "convex relaxation barrier" that prevent them from making high-quality certifications, even after refinement with mixed-integer linear programming (MILP) and branch-and-bound (BnB) techniques. In this paper, we propose a nonconvex certification technique, based on a low-rank restriction of a semidefinite programming (SDP) relaxation. The nonconvex relaxation makes strong certifications comparable to much more expensive SDP methods, while optimizing over dramatically fewer variables comparable to much weaker LP methods. Despite nonconvexity, we show how off-the-shelf local optimization algorithms can be used to achieve and to certify global optimality in polynomial time. Our experiments find that the nonconvex relaxation almost completely closes the gap towards exact certification of adversarially trained models.

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

Lattice-based planning techniques simplify the motion planning problem for autonomous vehicles by limiting available motions to a pre-computed set of primitives. These primitives are then combined online to generate more complex maneuvers. A set of motion primitives t-span a lattice if, given a real number t at least 1, any configuration in the lattice can be reached via a sequence of motion primitives whose cost is no more than a factor of t from optimal. Computing a minimal t-spanning set balances a trade-off between computed motion quality and motion planning performance. In this work, we formulate this problem for an arbitrary lattice as a mixed integer linear program. We also propose an A*-based algorithm to solve the motion planning problem using these primitives. Finally, we present an algorithm that removes the excessive oscillations from planned motions -- a common problem in lattice-based planning. Our method is validated for autonomous driving in both parking lot and highway scenarios.

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

The growing number of parameter-efficient adaptations of a base large language model (LLM) calls for studying whether we can reuse such trained adapters to improve performance for new tasks. We study how to best build a library of adapters given multi-task data and devise techniques for both zero-shot and supervised task generalization through routing in such library. We benchmark existing approaches to build this library and introduce model-based clustering, MBC, a method that groups tasks based on the similarity of their adapter parameters, indirectly optimizing for transfer across the multi-task dataset. To re-use the library, we present a novel zero-shot routing mechanism, Arrow, which enables dynamic selection of the most relevant adapters for new inputs without the need for retraining. We experiment with several LLMs, such as Phi-2 and Mistral, on a wide array of held-out tasks, verifying that MBC-based adapters and Arrow routing lead to superior generalization to new tasks. We make steps towards creating modular, adaptable LLMs that can match or outperform traditional joint training.

Scientists often infer abstract procedures from specific instances of problems and use the abstractions to generate new, related instances. For example, programs encoding the formal rules and properties of a system have been useful in fields ranging from RL (procedural environments) to physics (simulation engines). These programs can be seen as functions which execute to different outputs based on their parameterizations (e.g., gridworld configuration or initial physical conditions). We introduce the term EFA (Executable Functional Abstraction) to denote such programs for math problems. EFA-like constructs have been shown to be useful for math reasoning as problem generators for stress-testing models. However, prior work has been limited to abstractions for grade-school math (whose simple rules are easy to encode in programs), while generating EFAs for advanced math has thus far required human engineering. We explore the automatic construction of EFAs for advanced math problems. We operationalize the task of automatically constructing EFAs as a program synthesis task, and develop EFAGen, which conditions an LLM on a seed math problem and its step-by-step solution to generate candidate EFA programs that are faithful to the generalized problem and solution class underlying the seed problem. Furthermore, we formalize properties any valid EFA must possess in terms of executable unit tests, and show how the tests can be used as verifiable rewards to train LLMs to become better writers of EFAs. We demonstrate that EFAs constructed by EFAGen behave rationally by remaining faithful to seed problems, produce learnable problem variations, and that EFAGen can infer EFAs across multiple diverse sources of competition-level math problems. Finally, we show downstream uses of model-written EFAs e.g. finding problem variations that are harder or easier for a learner to solve, as well as data generation.

Learned optimizers (LOs) can significantly reduce the wall-clock training time of neural networks, substantially reducing training costs. However, they often suffer from poor meta-generalization, especially when training networks larger than those seen during meta-training. To address this, we use the recently proposed Maximal Update Parametrization (muP), which allows zero-shot generalization of optimizer hyperparameters from smaller to larger models. We extend muP theory to learned optimizers, treating the meta-training problem as finding the learned optimizer under muP. Our evaluation shows that LOs meta-trained with muP substantially improve meta-generalization as compared to LOs trained under standard parametrization (SP). Notably, when applied to large-width models, our best muLO, trained for 103 GPU-hours, matches or exceeds the performance of VeLO, the largest publicly available learned optimizer, meta-trained with 4000 TPU-months of compute. Moreover, muLOs demonstrate better generalization than their SP counterparts to deeper networks and to much longer training horizons (25 times longer) than those seen during meta-training.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

This paper introduces a new parameterization of deep neural networks (both fully-connected and convolutional) with guaranteed ell^2 Lipschitz bounds, i.e. limited sensitivity to input perturbations. The Lipschitz guarantees are equivalent to the tightest-known bounds based on certification via a semidefinite program (SDP). We provide a ``direct'' parameterization, i.e., a smooth mapping from mathbb R^N onto the set of weights satisfying the SDP-based bound. Moreover, our parameterization is complete, i.e. a neural network satisfies the SDP bound if and only if it can be represented via our parameterization. This enables training using standard gradient methods, without any inner approximation or computationally intensive tasks (e.g. projections or barrier terms) for the SDP constraint. The new parameterization can equivalently be thought of as either a new layer type (the sandwich layer), or a novel parameterization of standard feedforward networks with parameter sharing between neighbouring layers. A comprehensive set of experiments on image classification shows that sandwich layers outperform previous approaches on both empirical and certified robust accuracy. Code is available at https://github.com/acfr/LBDN.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

We consider online scheduling on unrelated (heterogeneous) machines in a speed-oblivious setting, where an algorithm is unaware of the exact job-dependent processing speeds. We show strong impossibility results for clairvoyant and non-clairvoyant algorithms and overcome them in models inspired by practical settings: (i) we provide competitive learning-augmented algorithms, assuming that (possibly erroneous) predictions on the speeds are given, and (ii) we provide competitive algorithms for the speed-ordered model, where a single global order of machines according to their unknown job-dependent speeds is known. We prove strong theoretical guarantees and evaluate our findings on a representative heterogeneous multi-core processor. These seem to be the first empirical results for scheduling algorithms with predictions that are evaluated in a non-synthetic hardware environment.

This paper develops a new mathematical-statistical approach to analyze a class of Flajolet-Martin algorithms (FMa), and provides analytical confidence intervals for the number F0 of distinct elements in a stream, based on Chernoff bounds. The class of FMa has reached a significant popularity in bigdata stream learning, and the attention of the literature has mainly been based on algorithmic aspects, basically complexity optimality, while the statistical analysis of these class of algorithms has been often faced heuristically. The analysis provided here shows deep connections with mathematical special functions and with extreme value theory. The latter connection may help in explaining heuristic considerations, while the first opens many numerical issues, faced at the end of the present paper. Finally, the algorithms are tested on an anonymized real data stream and MonteCarlo simulations are provided to support our analytical choice in this context.

Datasets often have their intrinsic symmetries, and particular deep-learning models called equivariant or invariant models have been developed to exploit these symmetries. However, if some or all of these symmetries are only approximate, which frequently happens in practice, these models may be suboptimal due to the architectural restrictions imposed on them. We tackle this issue of approximate symmetries in a setup where symmetries are mixed, i.e., they are symmetries of not single but multiple different types and the degree of approximation varies across these types. Instead of proposing a new architectural restriction as in most of the previous approaches, we present a regularizer-based method for building a model for a dataset with mixed approximate symmetries. The key component of our method is what we call equivariance regularizer for a given type of symmetries, which measures how much a model is equivariant with respect to the symmetries of the type. Our method is trained with these regularizers, one per each symmetry type, and the strength of the regularizers is automatically tuned during training, leading to the discovery of the approximation levels of some candidate symmetry types without explicit supervision. Using synthetic function approximation and motion forecasting tasks, we demonstrate that our method achieves better accuracy than prior approaches while discovering the approximate symmetry levels correctly.

A critical problem in the field of post hoc explainability is the lack of a common foundational goal among methods. For example, some methods are motivated by function approximation, some by game theoretic notions, and some by obtaining clean visualizations. This fragmentation of goals causes not only an inconsistent conceptual understanding of explanations but also the practical challenge of not knowing which method to use when. In this work, we begin to address these challenges by unifying eight popular post hoc explanation methods (LIME, C-LIME, KernelSHAP, Occlusion, Vanilla Gradients, Gradients x Input, SmoothGrad, and Integrated Gradients). We show that these methods all perform local function approximation of the black-box model, differing only in the neighbourhood and loss function used to perform the approximation. This unification enables us to (1) state a no free lunch theorem for explanation methods, demonstrating that no method can perform optimally across all neighbourhoods, and (2) provide a guiding principle to choose among methods based on faithfulness to the black-box model. We empirically validate these theoretical results using various real-world datasets, model classes, and prediction tasks. By bringing diverse explanation methods into a common framework, this work (1) advances the conceptual understanding of these methods, revealing their shared local function approximation objective, properties, and relation to one another, and (2) guides the use of these methods in practice, providing a principled approach to choose among methods and paving the way for the creation of new ones.

The recent progress of AI can be largely attributed to large language models (LLMs). However, their escalating memory requirements introduce challenges for machine learning (ML) researchers and engineers. Addressing this requires developers to partition a large model to distribute it across multiple GPUs or TPUs. This necessitates considerable coding and intricate configuration efforts with existing model parallel tools, such as Megatron-LM, DeepSpeed, and Alpa. These tools require users' expertise in machine learning systems (MLSys), creating a bottleneck in LLM development, particularly for developers without MLSys background. In this work, we present Redco, a lightweight and user-friendly tool crafted to automate distributed training and inference for LLMs, as well as to simplify ML pipeline development. The design of Redco emphasizes two key aspects. Firstly, to automate model parallism, our study identifies two straightforward rules to generate tensor parallel strategies for any given LLM. Integrating these rules into Redco facilitates effortless distributed LLM training and inference, eliminating the need of additional coding or complex configurations. We demonstrate the effectiveness by applying Redco on a set of LLM architectures, such as GPT-J, LLaMA, T5, and OPT, up to the size of 66B. Secondly, we propose a mechanism that allows for the customization of diverse ML pipelines through the definition of merely three functions, eliminating redundant and formulaic code like multi-host related processing. This mechanism proves adaptable across a spectrum of ML algorithms, from foundational language modeling to complex algorithms like meta-learning and reinforcement learning. Consequently, Redco implementations exhibit much fewer code lines compared to their official counterparts.

Generative Models (GMs) have attracted considerable attention due to their tremendous success in various domains, such as computer vision where they are capable to generate impressive realistic-looking images. Likelihood-based GMs are attractive due to the possibility to generate new data by a single model evaluation. However, they typically achieve lower sample quality compared to state-of-the-art score-based diffusion models (DMs). This paper provides a significant step in the direction of addressing this limitation. The idea is to borrow one of the strengths of score-based DMs, which is the ability to perform accurate density estimation in low-density regions and to address manifold overfitting by means of data mollification. We connect data mollification through the addition of Gaussian noise to Gaussian homotopy, which is a well-known technique to improve optimization. Data mollification can be implemented by adding one line of code in the optimization loop, and we demonstrate that this provides a boost in generation quality of likelihood-based GMs, without computational overheads. We report results on image data sets with popular likelihood-based GMs, including variants of variational autoencoders and normalizing flows, showing large improvements in FID score.

Recent work has identified simple empirical scaling laws for language models, linking compute budget, dataset size, model size, and autoregressive modeling loss. The validity of these simple power laws across orders of magnitude in model scale provides compelling evidence that larger models are also more capable models. However, scaling up models under the constraints of hardware and infrastructure is no easy feat, and rapidly becomes a hard and expensive engineering problem. We investigate ways to tentatively cheat scaling laws, and train larger models for cheaper. We emulate an increase in effective parameters, using efficient approximations: either by doping the models with frozen random parameters, or by using fast structured transforms in place of dense linear layers. We find that the scaling relationship between test loss and compute depends only on the actual number of trainable parameters; scaling laws cannot be deceived by spurious parameters.

Multiple types of inference are available for probabilistic graphical models, e.g., marginal, maximum-a-posteriori, and even marginal maximum-a-posteriori. Which one do researchers mean when they talk about ``planning as inference''? There is no consistency in the literature, different types are used, and their ability to do planning is further entangled with specific approximations or additional constraints. In this work we use the variational framework to show that, just like all commonly used types of inference correspond to different weightings of the entropy terms in the variational problem, planning corresponds exactly to a different set of weights. This means that all the tricks of variational inference are readily applicable to planning. We develop an analogue of loopy belief propagation that allows us to perform approximate planning in factored-state Markov decisions processes without incurring intractability due to the exponentially large state space. The variational perspective shows that the previous types of inference for planning are only adequate in environments with low stochasticity, and allows us to characterize each type by its own merits, disentangling the type of inference from the additional approximations that its practical use requires. We validate these results empirically on synthetic MDPs and tasks posed in the International Planning Competition.

We introduce a model-based asynchronous multi-fidelity method for hyperparameter and neural architecture search that combines the strengths of asynchronous Hyperband and Gaussian process-based Bayesian optimization. At the heart of our method is a probabilistic model that can simultaneously reason across hyperparameters and resource levels, and supports decision-making in the presence of pending evaluations. We demonstrate the effectiveness of our method on a wide range of challenging benchmarks, for tabular data, image classification and language modelling, and report substantial speed-ups over current state-of-the-art methods. Our new methods, along with asynchronous baselines, are implemented in a distributed framework which will be open sourced along with this publication.

The Koopman operator provides a powerful framework for modeling dynamical systems and has attracted growing interest from the machine learning community. However, its infinite-dimensional nature makes identifying suitable finite-dimensional subspaces challenging, especially for deep architectures. We argue that these difficulties come from suboptimal representation learning, where latent variables fail to balance expressivity and simplicity. This tension is closely related to the information bottleneck (IB) dilemma: constructing compressed representations that are both compact and predictive. Rethinking Koopman learning through this lens, we demonstrate that latent mutual information promotes simplicity, yet an overemphasis on simplicity may cause latent space to collapse onto a few dominant modes. In contrast, expressiveness is sustained by the von Neumann entropy, which prevents such collapse and encourages mode diversity. This insight leads us to propose an information-theoretic Lagrangian formulation that explicitly balances this tradeoff. Furthermore, we propose a new algorithm based on the Lagrangian formulation that encourages both simplicity and expressiveness, leading to a stable and interpretable Koopman representation. Beyond quantitative evaluations, we further visualize the learned manifolds under our representations, observing empirical results consistent with our theoretical predictions. Finally, we validate our approach across a diverse range of dynamical systems, demonstrating improved performance over existing Koopman learning methods. The implementation is publicly available at https://github.com/Wenxuan52/InformationKoopman.

Recent advances in neural algorithmic reasoning with graph neural networks (GNNs) are propped up by the notion of algorithmic alignment. Broadly, a neural network will be better at learning to execute a reasoning task (in terms of sample complexity) if its individual components align well with the target algorithm. Specifically, GNNs are claimed to align with dynamic programming (DP), a general problem-solving strategy which expresses many polynomial-time algorithms. However, has this alignment truly been demonstrated and theoretically quantified? Here we show, using methods from category theory and abstract algebra, that there exists an intricate connection between GNNs and DP, going well beyond the initial observations over individual algorithms such as Bellman-Ford. Exposing this connection, we easily verify several prior findings in the literature, produce better-grounded GNN architectures for edge-centric tasks, and demonstrate empirical results on the CLRS algorithmic reasoning benchmark. We hope our exposition will serve as a foundation for building stronger algorithmically aligned GNNs.

While most current approaches rely on further training techniques, such as fine-tuning or reinforcement learning, to enhance model capacities, model merging stands out for its ability of improving models without requiring any additional training. In this paper, we propose a unified framework for model merging based on low-rank estimation of task vectors without the need for access to the base model, named LoRE-Merging. Our approach is motivated by the observation that task vectors from fine-tuned models frequently exhibit a limited number of dominant singular values, making low-rank estimations less prone to interference. We implement the method by formulating the merging problem as an optimization problem. Extensive empirical experiments demonstrate the effectiveness of our framework in mitigating interference and preserving task-specific information, thereby advancing the state-of-the-art performance in model merging techniques.

Despite the rapid progress in the capabilities of Large Language Models (LLMs), they continue to have difficulty following relatively simple, unambiguous instructions, especially when compositions are involved. In this paper, we take inspiration from recent work that suggests that models may follow instructions better when they are expressed in pseudo-code. However, writing pseudo-code programs can be tedious and using few-shot demonstrations to craft code representations for use in inference can be unnatural for non-expert users of LLMs. To overcome these limitations, we propose fine-tuning LLMs with instruction-tuning data that additionally includes instructions re-expressed in pseudo-code along with the final response. We evaluate models trained using our method on 11 publicly available benchmarks comprising of tasks related to instruction-following, mathematics, and common-sense reasoning. We conduct rigorous experiments with 5 different models and find that not only do models follow instructions better when trained with pseudo-code, they also retain their capabilities on the other tasks related to mathematical and common sense reasoning. Specifically, we observe a relative gain of 3--19% on instruction-following benchmark, and an average gain of upto 14% across all tasks.

Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource utilisation. To maximise resource allocation, we develop a novel asynchronous BO method, AEGiS (Asynchronous epsilon-Greedy Global Search) that combines greedy search, exploiting the surrogate's mean prediction, with Thompson sampling and random selection from the approximate Pareto set describing the trade-off between exploitation (surrogate mean prediction) and exploration (surrogate posterior variance). We demonstrate empirically the efficacy of AEGiS on synthetic benchmark problems, meta-surrogate hyperparameter tuning problems and real-world problems, showing that AEGiS generally outperforms existing methods for asynchronous BO. When a single worker is available performance is no worse than BO using expected improvement.

General-purpose Large Language Models (LLMs) have achieved remarkable success in intelligence, performing comparably to human experts on complex reasoning tasks such as coding and mathematical reasoning. However, generating formal proofs in specialized languages like Lean 4 remains a significant challenge for these models, limiting their application in complex theorem proving and automated verification. Current approaches typically require specializing models through fine-tuning on dedicated formal corpora, incurring high costs for data collection and training. In this work, we introduce Delta Prover, an agent-based framework that orchestrates the interaction between a general-purpose LLM and the Lean 4 proof environment. Delta Prover leverages the reflection and reasoning capabilities of general-purpose LLMs to interactively construct formal proofs in Lean 4, circumventing the need for model specialization. At its core, the agent integrates two novel, interdependent components: an algorithmic framework for reflective decomposition and iterative proof repair, and a custom Domain-Specific Language (DSL) built upon Lean 4 for streamlined subproblem management. Delta Prover achieves a state-of-the-art 95.9\% success rate on the miniF2F-test benchmark, surpassing all existing approaches, including those requiring model specialization. Furthermore, Delta Prover exhibits a significantly stronger test-time scaling law compared to standard Best-of-N proof strategies. Crucially, our findings demonstrate that general-purpose LLMs, when guided by an effective agentic structure, possess substantial untapped theorem-proving capabilities. This presents a computationally efficient alternative to specialized models for robust automated reasoning in formal environments.

Formal reasoning and automated theorem proving constitute a challenging subfield of machine learning, in which machines are tasked with proving mathematical theorems using formal languages like Lean. A formal verification system can check whether a formal proof is correct or not almost instantaneously, but generating a completely correct formal proof with large language models (LLMs) remains a formidable task. The usual approach in the literature is to prompt the LLM many times (up to several thousands) until one of the generated proofs passes the verification system. In this work, we present APOLLO (Automated PrOof repair via LLM and Lean cOllaboration), a modular, model-agnostic pipeline that combines the strengths of the Lean compiler with an LLM's reasoning abilities to achieve better proof-generation results at a low sampling budget. Apollo directs a fully automated process in which the LLM generates proofs for theorems, a set of agents analyze the proofs, fix the syntax errors, identify the mistakes in the proofs using Lean, isolate failing sub-lemmas, utilize automated solvers, and invoke an LLM on each remaining goal with a low top-K budget. The repaired sub-proofs are recombined and reverified, iterating up to a user-controlled maximum number of attempts. On the miniF2F benchmark, we establish a new state-of-the-art accuracy of 75.0% among 7B-parameter models while keeping the sampling budget below one thousand. Moreover, Apollo raises the state-of-the-art accuracy for Goedel-Prover-SFT to 65.6% while cutting sample complexity from 25,600 to a few hundred. General-purpose models (o3-mini, o4-mini) jump from 3-7% to over 40% accuracy. Our results demonstrate that targeted, compiler-guided repair of LLM outputs yields dramatic gains in both efficiency and correctness, suggesting a general paradigm for scalable automated theorem proving.

Maximizing a monotone submodular function under cardinality constraint k is a core problem in machine learning and database with many basic applications, including video and data summarization, recommendation systems, feature extraction, exemplar clustering, and coverage problems. We study this classic problem in the fully dynamic model where a stream of insertions and deletions of elements of an underlying ground set is given and the goal is to maintain an approximate solution using a fast update time. A recent paper at NeurIPS'20 by Lattanzi, Mitrovic, Norouzi{-}Fard, Tarnawski, Zadimoghaddam claims to obtain a dynamic algorithm for this problem with a 1{2} -epsilon approximation ratio and a query complexity bounded by poly(log(n),log(k),epsilon^{-1}). However, as we explain in this paper, the analysis has some important gaps. Having a dynamic algorithm for the problem with polylogarithmic update time is even more important in light of a recent result by Chen and Peng at STOC'22 who show a matching lower bound for the problem -- any randomized algorithm with a 1{2}+epsilon approximation ratio must have an amortized query complexity that is polynomial in n. In this paper, we develop a simpler algorithm for the problem that maintains a (1{2}-epsilon)-approximate solution for submodular maximization under cardinality constraint k using a polylogarithmic amortized update time.

In this paper, we present a pure-Python library called PyPop7 for black-box optimization (BBO). As population-based methods are becoming increasingly popular for BBO, our design goal is to provide a unified API and elegant implementations for them, particularly in high-dimensional cases. Since population-based methods suffer easily from the curse of dimensionality owing to their random sampling nature, various improvements have been proposed to alleviate this issue via exploiting possible problem structures: such as space decomposition, low-memory approximation, low-rank metric learning, variance reduction, ensemble of random subspaces, model self-adaptation, and smoothing. Now PyPop7 has covered these advances with >72 versions and variants of 13 BBO algorithm families from different research communities. Its open-source code and full-fledged documents are available at https://github.com/Evolutionary-Intelligence/pypop and https://pypop.readthedocs.io, respectively.

Class-agnostic counting methods enumerate objects of an arbitrary class, providing tremendous utility in many fields. Prior works have limited usefulness as they require either a set of examples of the type to be counted or that the query image contains only a single type of object. A significant factor in these shortcomings is the lack of a dataset to properly address counting in settings with more than one kind of object present. To address these issues, we propose the first Multi-class, Class-Agnostic Counting dataset (MCAC) and A Blind Counter (ABC123), a method that can count multiple types of objects simultaneously without using examples of type during training or inference. ABC123 introduces a new paradigm where instead of requiring exemplars to guide the enumeration, examples are found after the counting stage to help a user understand the generated outputs. We show that ABC123 outperforms contemporary methods on MCAC without needing human in-the-loop annotations. We also show that this performance transfers to FSC-147, the standard class-agnostic counting dataset. MCAC is available at MCAC.active.vision and ABC123 is available at ABC123.active.vision.

Reinforcement Learning algorithms that learn from human feedback (RLHF) need to be efficient in terms of statistical complexity, computational complexity, and query complexity. In this work, we consider the RLHF setting where the feedback is given in the format of preferences over pairs of trajectories. In the linear MDP model, using randomization in algorithm design, we present an algorithm that is sample efficient (i.e., has near-optimal worst-case regret bounds) and has polynomial running time (i.e., computational complexity is polynomial with respect to relevant parameters). Our algorithm further minimizes the query complexity through a novel randomized active learning procedure. In particular, our algorithm demonstrates a near-optimal tradeoff between the regret bound and the query complexity. To extend the results to more general nonlinear function approximation, we design a model-based randomized algorithm inspired by the idea of Thompson sampling. Our algorithm minimizes Bayesian regret bound and query complexity, again achieving a near-optimal tradeoff between these two quantities. Computation-wise, similar to the prior Thompson sampling algorithms under the regular RL setting, the main computation primitives of our algorithm are Bayesian supervised learning oracles which have been heavily investigated on the empirical side when applying Thompson sampling algorithms to RL benchmark problems.

We present a formulation of flow matching as variational inference, which we refer to as variational flow matching (VFM). Based on this formulation we develop CatFlow, a flow matching method for categorical data. CatFlow is easy to implement, computationally efficient, and achieves strong results on graph generation tasks. In VFM, the objective is to approximate the posterior probability path, which is a distribution over possible end points of a trajectory. We show that VFM admits both the CatFlow objective and the original flow matching objective as special cases. We also relate VFM to score-based models, in which the dynamics are stochastic rather than deterministic, and derive a bound on the model likelihood based on a reweighted VFM objective. We evaluate CatFlow on one abstract graph generation task and two molecular generation tasks. In all cases, CatFlow exceeds or matches performance of the current state-of-the-art models.

This monograph presents the main complexity theorems in convex optimization and their corresponding algorithms. Starting from the fundamental theory of black-box optimization, the material progresses towards recent advances in structural optimization and stochastic optimization. Our presentation of black-box optimization, strongly influenced by Nesterov's seminal book and Nemirovski's lecture notes, includes the analysis of cutting plane methods, as well as (accelerated) gradient descent schemes. We also pay special attention to non-Euclidean settings (relevant algorithms include Frank-Wolfe, mirror descent, and dual averaging) and discuss their relevance in machine learning. We provide a gentle introduction to structural optimization with FISTA (to optimize a sum of a smooth and a simple non-smooth term), saddle-point mirror prox (Nemirovski's alternative to Nesterov's smoothing), and a concise description of interior point methods. In stochastic optimization we discuss stochastic gradient descent, mini-batches, random coordinate descent, and sublinear algorithms. We also briefly touch upon convex relaxation of combinatorial problems and the use of randomness to round solutions, as well as random walks based methods.

We propose a new method for learning the structure of convolutional neural networks (CNNs) that is more efficient than recent state-of-the-art methods based on reinforcement learning and evolutionary algorithms. Our approach uses a sequential model-based optimization (SMBO) strategy, in which we search for structures in order of increasing complexity, while simultaneously learning a surrogate model to guide the search through structure space. Direct comparison under the same search space shows that our method is up to 5 times more efficient than the RL method of Zoph et al. (2018) in terms of number of models evaluated, and 8 times faster in terms of total compute. The structures we discover in this way achieve state of the art classification accuracies on CIFAR-10 and ImageNet.

By merging models, AI systems can combine the distinct strengths of separate language models, achieving a balance between multiple capabilities without requiring substantial retraining. However, the integration process can be intricate due to differences in training methods and fine-tuning, typically necessitating specialized knowledge and repeated refinement. This paper explores model merging techniques across a spectrum of complexity, examining where automated methods like evolutionary strategies stand compared to hyperparameter-driven approaches such as DARE, TIES-Merging and simpler methods like Model Soups. In addition, we introduce Differentiable Adaptive Merging (DAM), an efficient, adaptive merging approach as an alternative to evolutionary merging that optimizes model integration through scaling coefficients, minimizing computational demands. Our findings reveal that even simple averaging methods, like Model Soups, perform competitively when model similarity is high, underscoring each technique's unique strengths and limitations. We open-sourced DAM, including the implementation code and experiment pipeline, on GitHub: https://github.com/arcee-ai/DAM.

Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that na\"ive linear flow matching on the simplex is insufficient toward this goal since it suffers from discontinuities in the training target and further pathologies. To overcome this, we develop Dirichlet flow matching on the simplex based on mixtures of Dirichlet distributions as probability paths. In this framework, we derive a connection between the mixtures' scores and the flow's vector field that allows for classifier and classifier-free guidance. Further, we provide distilled Dirichlet flow matching, which enables one-step sequence generation with minimal performance hits, resulting in O(L) speedups compared to autoregressive models. On complex DNA sequence generation tasks, we demonstrate superior performance compared to all baselines in distributional metrics and in achieving desired design targets for generated sequences. Finally, we show that our classifier-free guidance approach improves unconditional generation and is effective for generating DNA that satisfies design targets. Code is available at https://github.com/HannesStark/dirichlet-flow-matching.

Data-driven model predictive control has two key advantages over model-free methods: a potential for improved sample efficiency through model learning, and better performance as computational budget for planning increases. However, it is both costly to plan over long horizons and challenging to obtain an accurate model of the environment. In this work, we combine the strengths of model-free and model-based methods. We use a learned task-oriented latent dynamics model for local trajectory optimization over a short horizon, and use a learned terminal value function to estimate long-term return, both of which are learned jointly by temporal difference learning. Our method, TD-MPC, achieves superior sample efficiency and asymptotic performance over prior work on both state and image-based continuous control tasks from DMControl and Meta-World. Code and video results are available at https://nicklashansen.github.io/td-mpc.

This paper argues that continual learning methods can benefit by splitting the capacity of the learner across multiple models. We use statistical learning theory and experimental analysis to show how multiple tasks can interact with each other in a non-trivial fashion when a single model is trained on them. The generalization error on a particular task can improve when it is trained with synergistic tasks, but can also deteriorate when trained with competing tasks. This theory motivates our method named Model Zoo which, inspired from the boosting literature, grows an ensemble of small models, each of which is trained during one episode of continual learning. We demonstrate that Model Zoo obtains large gains in accuracy on a variety of continual learning benchmark problems. Code is available at https://github.com/grasp-lyrl/modelzoo_continual.

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

We present an efficient algorithm for simultaneously training sparse generalized linear models across many related problems, which may arise from bootstrapping, cross-validation and nonparametric permutation testing. Our approach leverages the redundancies across problems to obtain significant computational improvements relative to solving the problems sequentially by a conventional algorithm. We demonstrate our fast simultaneous training of generalized linear models (FaSTGLZ) algorithm on a number of real-world datasets, and we run otherwise computationally intensive bootstrapping and permutation test analyses that are typically necessary for obtaining statistically rigorous classification results and meaningful interpretation. Code is freely available at http://liinc.bme.columbia.edu/fastglz.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Underlying data structures, such as symmetries or invariances to transformations, are often exploited to improve the solution of learning tasks. However, embedding these properties in models or learning algorithms can be challenging and computationally intensive. Data augmentation, on the other hand, induces these symmetries during training by applying multiple transformations to the input data. Despite its ubiquity, its effectiveness depends on the choices of which transformations to apply, when to do so, and how often. In fact, there is both empirical and theoretical evidence that the indiscriminate use of data augmentation can introduce biases that outweigh its benefits. This work tackles these issues by automatically adapting the data augmentation while solving the learning task. To do so, it formulates data augmentation as an invariance-constrained learning problem and leverages Monte Carlo Markov Chain (MCMC) sampling to solve it. The result is a practical algorithm that not only does away with a priori searches for augmentation distributions, but also dynamically controls if and when data augmentation is applied. Our experiments illustrate the performance of this method, which achieves state-of-the-art results in automatic data augmentation benchmarks for CIFAR datasets. Furthermore, this approach can be used to gather insights on the actual symmetries underlying a learning task.

We focus on the problem of black-box adversarial attacks, where the aim is to generate adversarial examples for deep learning models solely based on information limited to output label~(hard label) to a queried data input. We propose a simple and efficient Bayesian Optimization~(BO) based approach for developing black-box adversarial attacks. Issues with BO's performance in high dimensions are avoided by searching for adversarial examples in a structured low-dimensional subspace. We demonstrate the efficacy of our proposed attack method by evaluating both ell_infty and ell_2 norm constrained untargeted and targeted hard label black-box attacks on three standard datasets - MNIST, CIFAR-10 and ImageNet. Our proposed approach consistently achieves 2x to 10x higher attack success rate while requiring 10x to 20x fewer queries compared to the current state-of-the-art black-box adversarial attacks.

We consider the optimization problem of the form min_{x in R^d} f(x) triangleq E_{xi} [F(x; xi)], where the component F(x;xi) is L-mean-squared Lipschitz but possibly nonconvex and nonsmooth. The recently proposed gradient-free method requires at most O( L^4 d^{3/2} epsilon^{-4} + Delta L^3 d^{3/2} delta^{-1} epsilon^{-4}) stochastic zeroth-order oracle complexity to find a (delta,epsilon)-Goldstein stationary point of objective function, where Delta = f(x_0) - inf_{x in R^d} f(x) and x_0 is the initial point of the algorithm. This paper proposes a more efficient algorithm using stochastic recursive gradient estimators, which improves the complexity to O(L^3 d^{3/2} epsilon^{-3}+ Delta L^2 d^{3/2} delta^{-1} epsilon^{-3}).

We introduce the Discrete Min-Max Violation (DMMV) as a general optimization problem which seeks an assignment of discrete values to variables that minimizes the largest constraint violation. This context-free mathematical formulation is applicable to a wide range of use cases that have worst-case performance requirements. After defining the DMMV problem mathematically, we explore its properties to establish a foundational understanding. To tackle DMMV instance sizes of practical relevance, we develop a GPU-accelerated heuristic that takes advantage of the mathematical properties of DMMV for speeding up the solution process. We demonstrate the versatile applicability of our heuristic by solving three optimization problems as use cases: (1) post-training quantization of language models, (2) discrete tomography, and (3) Finite Impulse Response (FIR) filter design. In quantization without outlier separation, our heuristic achieves 14% improvement on average over existing methods. In discrete tomography, it reduces reconstruction error by 16% under uniform noise and accelerates computations by a factor of 6 on GPU. For FIR filter design, it nearly achieves 50% ripple reduction compared to using the commercial integer optimization solver, Gurobi. Our comparative results point to the benefits of studying DMMV as a context-free optimization problem and the advantages that our proposed heuristic offers on three distinct problems. Our GPU-accelerated heuristic will be made open-source to further stimulate research on DMMV and its other applications. The code is available at https://anonymous.4open.science/r/AMVM-5F3E/

Machine learning research has advanced in multiple aspects, including model structures and learning methods. The effort to automate such research, known as AutoML, has also made significant progress. However, this progress has largely focused on the architecture of neural networks, where it has relied on sophisticated expert-designed layers as building blocks---or similarly restrictive search spaces. Our goal is to show that AutoML can go further: it is possible today to automatically discover complete machine learning algorithms just using basic mathematical operations as building blocks. We demonstrate this by introducing a novel framework that significantly reduces human bias through a generic search space. Despite the vastness of this space, evolutionary search can still discover two-layer neural networks trained by backpropagation. These simple neural networks can then be surpassed by evolving directly on tasks of interest, e.g. CIFAR-10 variants, where modern techniques emerge in the top algorithms, such as bilinear interactions, normalized gradients, and weight averaging. Moreover, evolution adapts algorithms to different task types: e.g., dropout-like techniques appear when little data is available. We believe these preliminary successes in discovering machine learning algorithms from scratch indicate a promising new direction for the field.

Existing learning rate schedules that do not require specification of the optimization stopping step T are greatly out-performed by learning rate schedules that depend on T. We propose an approach that avoids the need for this stopping time by eschewing the use of schedules entirely, while exhibiting state-of-the-art performance compared to schedules across a wide family of problems ranging from convex problems to large-scale deep learning problems. Our Schedule-Free approach introduces no additional hyper-parameters over standard optimizers with momentum. Our method is a direct consequence of a new theory we develop that unifies scheduling and iterate averaging. An open source implementation of our method is available (https://github.com/facebookresearch/schedule_free).

The introduction of the transformer architecture and the self-attention mechanism has led to an explosive production of language models trained on specific downstream tasks and data domains. With over 200, 000 models in the Hugging Face ecosystem, users grapple with selecting and optimizing models to suit multifaceted workflows and data domains while addressing computational, security, and recency concerns. There is an urgent need for machine learning frameworks that can eliminate the burden of model selection and customization and unleash the incredible power of the vast emerging model library for end users. Here, we propose a context-aware routing system, Tryage, that leverages a language model router for optimal selection of expert models from a model library based on analysis of individual input prompts. Inspired by the thalamic router in the brain, Tryage employs a perceptive router to predict down-stream model performance on prompts and, then, makes a routing decision using an objective function that integrates performance predictions with user goals and constraints that are incorporated through flags (e.g., model size, model recency). Tryage allows users to explore a Pareto front and automatically trade-off between task accuracy and secondary goals including minimization of model size, recency, security, verbosity, and readability. Across heterogeneous data sets that include code, text, clinical data, and patents, the Tryage framework surpasses Gorilla and GPT3.5 turbo in dynamic model selection identifying the optimal model with an accuracy of 50.9% , compared to 23.6% by GPT 3.5 Turbo and 10.8% by Gorilla. Conceptually, Tryage demonstrates how routing models can be applied to program and control the behavior of multi-model LLM systems to maximize efficient use of the expanding and evolving language model ecosystem.

Recent work on mini-batch consistency (MBC) for set functions has brought attention to the need for sequentially processing and aggregating chunks of a partitioned set while guaranteeing the same output for all partitions. However, existing constraints on MBC architectures lead to models with limited expressive power. Additionally, prior work has not addressed how to deal with large sets during training when the full set gradient is required. To address these issues, we propose a Universally MBC (UMBC) class of set functions which can be used in conjunction with arbitrary non-MBC components while still satisfying MBC, enabling a wider range of function classes to be used in MBC settings. Furthermore, we propose an efficient MBC training algorithm which gives an unbiased approximation of the full set gradient and has a constant memory overhead for any set size for both train- and test-time. We conduct extensive experiments including image completion, text classification, unsupervised clustering, and cancer detection on high-resolution images to verify the efficiency and efficacy of our scalable set encoding framework. Our code is available at github.com/jeffwillette/umbc

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

The Machine Learning for Combinatorial Optimization (ML4CO) NeurIPS 2021 competition aims to improve state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning models. On the dual task, we design models to make branching decisions to promote the dual bound increase faster. We propose a knowledge inheritance method to generalize knowledge of different models from the dataset aggregation process, named KIDA. Our improvement overcomes some defects of the baseline graph-neural-networks-based methods. Further, we won the 1st Place on the dual task. We hope this report can provide useful experience for developers and researchers. The code is available at https://github.com/megvii-research/NeurIPS2021-ML4CO-KIDA.

Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in multi-task learning, but they rely on black-box neural networks, resulting in high computational costs and limited interpretability. Leveraging the structure of the learning problem, we argue that multi-environment generalization can be achieved using a simpler learning model, with an affine structure with respect to the learning task. Crucially, we prove that this architecture can identify the physical parameters of the system, enabling interpreable learning. We demonstrate the competitive generalization performance and the low computational cost of our method by comparing it to state-of-the-art algorithms on physical systems, ranging from toy models to complex, non-analytical systems. The interpretability of our method is illustrated with original applications to physical-parameter-induced adaptation and to adaptive control.