Daily Papers

Attention layers -- which map a sequence of inputs to a sequence of outputs -- are core building blocks of the Transformer architecture which has achieved significant breakthroughs in modern artificial intelligence. This paper presents a rigorous theoretical study on the learning and generalization of a single multi-head attention layer, with a sequence of key vectors and a separate query vector as input. We consider the random feature setting where the attention layer has a large number of heads, with randomly sampled frozen query and key matrices, and trainable value matrices. We show that such a random-feature attention layer can express a broad class of target functions that are permutation invariant to the key vectors. We further provide quantitative excess risk bounds for learning these target functions from finite samples, using random feature attention with finitely many heads. Our results feature several implications unique to the attention structure compared with existing random features theory for neural networks, such as (1) Advantages in the sample complexity over standard two-layer random-feature networks; (2) Concrete and natural classes of functions that can be learned efficiently by a random-feature attention layer; and (3) The effect of the sampling distribution of the query-key weight matrix (the product of the query and key matrix), where Gaussian random weights with a non-zero mean result in better sample complexities over the zero-mean counterpart for learning certain natural target functions. Experiments on simulated data corroborate our theoretical findings and further illustrate the interplay between the sample size and the complexity of the target function.

We analyze the layerwise effective dimension (rank of the feature matrix) in fully-connected ReLU networks of finite width. Specifically, for a fixed batch of m inputs and random Gaussian weights, we derive closed-form expressions for the expected rank of the \mtimes n hidden activation matrices. Our main result shows that E[EDim(ell)]=m[1-(1-2/pi)^ell]+O(e^{-c m}) so that the rank deficit decays geometrically with ratio 1-2 / pi approx 0.3634. We also prove a sub-Gaussian concentration bound, and identify the "revival" depths at which the expected rank attains local maxima. In particular, these peaks occur at depths ell_k^*approx(k+1/2)pi/log(1/rho) with height approx (1-e^{-pi/2}) m approx 0.79m. We further show that this oscillatory rank behavior is a finite-width phenomenon: under orthogonal weight initialization or strong negative-slope leaky-ReLU, the rank remains (nearly) full. These results provide a precise characterization of how random ReLU layers alternately collapse and partially revive the subspace of input variations, adding nuance to prior work on expressivity of deep networks.

In this paper, we study the infinite-depth limit of finite-width residual neural networks with random Gaussian weights. With proper scaling, we show that by fixing the width and taking the depth to infinity, the pre-activations converge in distribution to a zero-drift diffusion process. Unlike the infinite-width limit where the pre-activation converge weakly to a Gaussian random variable, we show that the infinite-depth limit yields different distributions depending on the choice of the activation function. We document two cases where these distributions have closed-form (different) expressions. We further show an intriguing change of regime phenomenon of the post-activation norms when the width increases from 3 to 4. Lastly, we study the sequential limit infinite-depth-then-infinite-width and compare it with the more commonly studied infinite-width-then-infinite-depth limit.

A neural architecture with randomly initialized weights, in the infinite width limit, is equivalent to a Gaussian Random Field whose covariance function is the so-called Neural Network Gaussian Process kernel (NNGP). We prove that a reproducing kernel Hilbert space (RKHS) defined by the NNGP contains only functions that can be approximated by the architecture. To achieve a certain approximation error the required number of neurons in each layer is defined by the RKHS norm of the target function. Moreover, the approximation can be constructed from a supervised dataset by a random multi-layer representation of an input vector, together with training of the last layer's weights. For a 2-layer NN and a domain equal to an n-1-dimensional sphere in {mathbb R}^n, we compare the number of neurons required by Barron's theorem and by the multi-layer features construction. We show that if eigenvalues of the integral operator of the NNGP decay slower than k^{-n-2{3}} where k is an order of an eigenvalue, then our theorem guarantees a more succinct neural network approximation than Barron's theorem. We also make some computational experiments to verify our theoretical findings. Our experiments show that realistic neural networks easily learn target functions even when both theorems do not give any guarantees.

The infinitely wide neural network has been proven a useful and manageable mathematical model that enables the understanding of many phenomena appearing in deep learning. One example is the convergence of random deep networks to Gaussian processes that allows a rigorous analysis of the way the choice of activation function and network weights impacts the training dynamics. In this paper, we extend the seminal proof of Matthews et al. (2018) to a larger class of initial weight distributions (which we call PSEUDO-IID), including the established cases of IID and orthogonal weights, as well as the emerging low-rank and structured sparse settings celebrated for their computational speed-up benefits. We show that fully-connected and convolutional networks initialized with PSEUDO-IID distributions are all effectively equivalent up to their variance. Using our results, one can identify the Edge-of-Chaos for a broader class of neural networks and tune them at criticality in order to enhance their training. Moreover, they enable the posterior distribution of Bayesian Neural Networks to be tractable across these various initialization schemes.

Motivated by the paradigm of reservoir computing, we consider randomly initialized controlled ResNets defined as Euler-discretizations of neural controlled differential equations (Neural CDEs), a unified architecture which enconpasses both RNNs and ResNets. We show that in the infinite-width-depth limit and under proper scaling, these architectures converge weakly to Gaussian processes indexed on some spaces of continuous paths and with kernels satisfying certain partial differential equations (PDEs) varying according to the choice of activation function, extending the results of Hayou (2022); Hayou & Yang (2023) to the controlled and homogeneous case. In the special, homogeneous, case where the activation is the identity, we show that the equation reduces to a linear PDE and the limiting kernel agrees with the signature kernel of Salvi et al. (2021a). We name this new family of limiting kernels neural signature kernels. Finally, we show that in the infinite-depth regime, finite-width controlled ResNets converge in distribution to Neural CDEs with random vector fields which, depending on whether the weights are shared across layers, are either time-independent and Gaussian or behave like a matrix-valued Brownian motion.

We investigate the expressive power of depth-2 bandlimited random neural networks. A random net is a neural network where the hidden layer parameters are frozen with random assignment, and only the output layer parameters are trained by loss minimization. Using random weights for a hidden layer is an effective method to avoid non-convex optimization in standard gradient descent learning. It has also been adopted in recent deep learning theories. Despite the well-known fact that a neural network is a universal approximator, in this study, we mathematically show that when hidden parameters are distributed in a bounded domain, the network may not achieve zero approximation error. In particular, we derive a new nontrivial approximation error lower bound. The proof utilizes the technique of ridgelet analysis, a harmonic analysis method designed for neural networks. This method is inspired by fundamental principles in classical signal processing, specifically the idea that signals with limited bandwidth may not always be able to perfectly recreate the original signal. We corroborate our theoretical results with various simulation studies, and generally, two main take-home messages are offered: (i) Not any distribution for selecting random weights is feasible to build a universal approximator; (ii) A suitable assignment of random weights exists but to some degree is associated with the complexity of the target function.

We study the problem of learning mixtures of Gaussians with censored data. Statistical learning with censored data is a classical problem, with numerous practical applications, however, finite-sample guarantees for even simple latent variable models such as Gaussian mixtures are missing. Formally, we are given censored data from a mixture of univariate Gaussians $sum_{i=1}^k w_i N(mu_i,sigma^2), i.e. the sample is observed only if it lies inside a set S. The goal is to learn the weights w_i and the means \mu_i. We propose an algorithm that takes only 1{\varepsilon^{O(k)}} samples to estimate the weights w_i and the means \mu_i within \varepsilon$ error.

This manuscript considers the problem of learning a random Gaussian network function using a fully connected network with frozen intermediate layers and trainable readout layer. This problem can be seen as a natural generalization of the widely studied random features model to deeper architectures. First, we prove Gaussian universality of the test error in a ridge regression setting where the learner and target networks share the same intermediate layers, and provide a sharp asymptotic formula for it. Establishing this result requires proving a deterministic equivalent for traces of the deep random features sample covariance matrices which can be of independent interest. Second, we conjecture the asymptotic Gaussian universality of the test error in the more general setting of arbitrary convex losses and generic learner/target architectures. We provide extensive numerical evidence for this conjecture, which requires the derivation of closed-form expressions for the layer-wise post-activation population covariances. In light of our results, we investigate the interplay between architecture design and implicit regularization.

In this manuscript we consider the problem of generalized linear estimation on Gaussian mixture data with labels given by a single-index model. Our first result is a sharp asymptotic expression for the test and training errors in the high-dimensional regime. Motivated by the recent stream of results on the Gaussian universality of the test and training errors in generalized linear estimation, we ask ourselves the question: "when is a single Gaussian enough to characterize the error?". Our formula allow us to give sharp answers to this question, both in the positive and negative directions. More precisely, we show that the sufficient conditions for Gaussian universality (or lack of thereof) crucially depend on the alignment between the target weights and the means and covariances of the mixture clusters, which we precisely quantify. In the particular case of least-squares interpolation, we prove a strong universality property of the training error, and show it follows a simple, closed-form expression. Finally, we apply our results to real datasets, clarifying some recent discussion in the literature about Gaussian universality of the errors in this context.

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a notion of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep neural network approximation rate for the true score function associated with the forward process, which is interesting in its own right.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

By learning the gradient of smoothed data distributions, diffusion models can iteratively generate samples from complex distributions. The learned score function enables their generalization capabilities, but how the learned score relates to the score of the underlying data manifold remains largely unclear. Here, we aim to elucidate this relationship by comparing learned neural scores to the scores of two kinds of analytically tractable distributions: Gaussians and Gaussian mixtures. The simplicity of the Gaussian model makes it theoretically attractive, and we show that it admits a closed-form solution and predicts many qualitative aspects of sample generation dynamics. We claim that the learned neural score is dominated by its linear (Gaussian) approximation for moderate to high noise scales, and supply both theoretical and empirical arguments to support this claim. Moreover, the Gaussian approximation empirically works for a larger range of noise scales than naive theory suggests it should, and is preferentially learned early in training. At smaller noise scales, we observe that learned scores are better described by a coarse-grained (Gaussian mixture) approximation of training data than by the score of the training distribution, a finding consistent with generalization. Our findings enable us to precisely predict the initial phase of trained models' sampling trajectories through their Gaussian approximations. We show that this allows the skipping of the first 15-30% of sampling steps while maintaining high sample quality (with a near state-of-the-art FID score of 1.93 on CIFAR-10 unconditional generation). This forms the foundation of a novel hybrid sampling method, termed analytical teleportation, which can seamlessly integrate with and accelerate existing samplers, including DPM-Solver-v3 and UniPC. Our findings suggest ways to improve the design and training of diffusion models.

In learned image compression, probabilistic models play an essential role in characterizing the distribution of latent variables. The Gaussian model with mean and scale parameters has been widely used for its simplicity and effectiveness. Probabilistic models with more parameters, such as the Gaussian mixture models, can fit the distribution of latent variables more precisely, but the corresponding complexity will also be higher. To balance between compression performance and complexity, we extend the Gaussian model to the generalized Gaussian model for more flexible latent distribution modeling, introducing only one additional shape parameter, beta, than the Gaussian model. To enhance the performance of the generalized Gaussian model by alleviating the train-test mismatch, we propose improved training methods, including beta-dependent lower bounds for scale parameters and gradient rectification. Our proposed generalized Gaussian model, coupled with the improved training methods, is demonstrated to outperform the Gaussian and Gaussian mixture models on a variety of learned image compression methods.

We present Simplex Random Features (SimRFs), a new random feature (RF) mechanism for unbiased approximation of the softmax and Gaussian kernels by geometrical correlation of random projection vectors. We prove that SimRFs provide the smallest possible mean square error (MSE) on unbiased estimates of these kernels among the class of weight-independent geometrically-coupled positive random feature (PRF) mechanisms, substantially outperforming the previously most accurate Orthogonal Random Features at no observable extra cost. We present a more computationally expensive SimRFs+ variant, which we prove is asymptotically optimal in the broader family of weight-dependent geometrical coupling schemes (which permit correlations between random vector directions and norms). In extensive empirical studies, we show consistent gains provided by SimRFs in settings including pointwise kernel estimation, nonparametric classification and scalable Transformers.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

The generalization performance of a machine learning algorithm such as a neural network depends in a non-trivial way on the structure of the data distribution. To analyze the influence of data structure on test loss dynamics, we study an exactly solveable model of stochastic gradient descent (SGD) on mean square loss which predicts test loss when training on features with arbitrary covariance structure. We solve the theory exactly for both Gaussian features and arbitrary features and we show that the simpler Gaussian model accurately predicts test loss of nonlinear random-feature models and deep neural networks trained with SGD on real datasets such as MNIST and CIFAR-10. We show that the optimal batch size at a fixed compute budget is typically small and depends on the feature correlation structure, demonstrating the computational benefits of SGD with small batch sizes. Lastly, we extend our theory to the more usual setting of stochastic gradient descent on a fixed subsampled training set, showing that both training and test error can be accurately predicted in our framework on real data.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

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.

We show via a combination of mathematical arguments and empirical evidence that data distributions sampled from diffusion models satisfy a Concentration of Measure Property saying that any Lipschitz 1-dimensional projection of a random vector is not too far from its mean with high probability. This implies that such models are quite restrictive and gives an explanation for a fact previously observed in the literature that conventional diffusion models cannot capture "heavy-tailed" data (i.e. data x for which the norm |x|_2 does not possess a sub-Gaussian tail) well. We then proceed to train a generalized linear model using stochastic gradient descent (SGD) on the diffusion-generated data for a multiclass classification task and observe empirically that a Gaussian universality result holds for the test error. In other words, the test error depends only on the first and second order statistics of the diffusion-generated data in the linear setting. Results of such forms are desirable because they allow one to assume the data itself is Gaussian for analyzing performance of the trained classifier. Finally, we note that current approaches to proving universality do not apply to this case as the covariance matrices of the data tend to have vanishing minimum singular values for the diffusion-generated data, while the current proofs assume that this is not the case (see Subsection 3.4 for more details). This leaves extending previous mathematical universality results as an intriguing open question.

There has been a recent surge of interest in modeling neural networks (NNs) as Gaussian processes. In the limit of a NN of infinite width the NN becomes equivalent to a Gaussian process. Here we demonstrate that for an ensemble of large, finite, fully connected networks with a single hidden layer the distribution of outputs at initialization is well described by a Gaussian perturbed by the fourth Hermite polynomial for weights drawn from a symmetric distribution. We show that the scale of the perturbation is inversely proportional to the number of units in the NN and that higher order terms decay more rapidly, thereby recovering the Edgeworth expansion. We conclude by observing that understanding how this perturbation changes under training would reveal the regimes in which the Gaussian process framework is valid to model NN behavior.

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.

We propose a novel random walk-based algorithm for unbiased estimation of arbitrary functions of a weighted adjacency matrix, coined universal graph random features (u-GRFs). This includes many of the most popular examples of kernels defined on the nodes of a graph. Our algorithm enjoys subquadratic time complexity with respect to the number of nodes, overcoming the notoriously prohibitive cubic scaling of exact graph kernel evaluation. It can also be trivially distributed across machines, permitting learning on much larger networks. At the heart of the algorithm is a modulation function which upweights or downweights the contribution from different random walks depending on their lengths. We show that by parameterising it with a neural network we can obtain u-GRFs that give higher-quality kernel estimates or perform efficient, scalable kernel learning. We provide robust theoretical analysis and support our findings with experiments including pointwise estimation of fixed graph kernels, solving non-homogeneous graph ordinary differential equations, node clustering and kernel regression on triangular meshes.

Most bandit algorithms assume that the reward variances or their upper bounds are known, and that they are the same for all arms. This naturally leads to suboptimal performance and higher regret due to variance overestimation. On the other hand, underestimated reward variances may lead to linear regret due to committing early to a suboptimal arm. This motivated prior works on variance-adaptive frequentist algorithms, which have strong instance-dependent regret bounds but cannot incorporate prior knowledge on reward variances. We lay foundations for the Bayesian setting, which incorporates prior knowledge. This results in lower regret in practice, due to using the prior in the algorithm design, and also improved regret guarantees. Specifically, we study Gaussian bandits with {unknown heterogeneous reward variances}, and develop a Thompson sampling algorithm with prior-dependent Bayes regret bounds. We achieve lower regret with lower reward variances and more informative priors on them, which is precisely why we pay only for what is uncertain. This is the first result of its kind. Finally, we corroborate our theory with extensive experiments, which show the superiority of our variance-adaptive Bayesian algorithm over prior frequentist approaches. We also show that our approach is robust to model misspecification and can be applied with estimated priors.

This paper studies Kernel density estimation for a high-dimensional distribution rho(x). Traditional approaches have focused on the limit of large number of data points n and fixed dimension d. We analyze instead the regime where both the number n of data points y_i and their dimensionality d grow with a fixed ratio alpha=(log n)/d. Our study reveals three distinct statistical regimes for the kernel-based estimate of the density hat rho_h^{D}(x)=1{n h^d}sum_{i=1}^n Kleft(x-y_i{h}right), depending on the bandwidth h: a classical regime for large bandwidth where the Central Limit Theorem (CLT) holds, which is akin to the one found in traditional approaches. Below a certain value of the bandwidth, h_{CLT}(alpha), we find that the CLT breaks down. The statistics of hat rho_h^{D}(x) for a fixed x drawn from rho(x) is given by a heavy-tailed distribution (an alpha-stable distribution). In particular below a value h_G(alpha), we find that hat rho_h^{D}(x) is governed by extreme value statistics: only a few points in the database matter and give the dominant contribution to the density estimator. We provide a detailed analysis for high-dimensional multivariate Gaussian data. We show that the optimal bandwidth threshold based on Kullback-Leibler divergence lies in the new statistical regime identified in this paper. Our findings reveal limitations of classical approaches, show the relevance of these new statistical regimes, and offer new insights for Kernel density estimation in high-dimensional settings.

Gaussian processes (GPs) are popular nonparametric statistical models for learning unknown functions and quantifying the spatiotemporal uncertainty in data. Recent works have extended GPs to model scalar and vector quantities distributed over non-Euclidean domains, including smooth manifolds appearing in numerous fields such as computer vision, dynamical systems, and neuroscience. However, these approaches assume that the manifold underlying the data is known, limiting their practical utility. We introduce RVGP, a generalisation of GPs for learning vector signals over latent Riemannian manifolds. Our method uses positional encoding with eigenfunctions of the connection Laplacian, associated with the tangent bundle, readily derived from common graph-based approximation of data. We demonstrate that RVGP possesses global regularity over the manifold, which allows it to super-resolve and inpaint vector fields while preserving singularities. Furthermore, we use RVGP to reconstruct high-density neural dynamics derived from low-density EEG recordings in healthy individuals and Alzheimer's patients. We show that vector field singularities are important disease markers and that their reconstruction leads to a comparable classification accuracy of disease states to high-density recordings. Thus, our method overcomes a significant practical limitation in experimental and clinical applications.

Bayesian optimisation is a popular approach for optimising expensive black-box functions. The next location to be evaluated is selected via maximising an acquisition function that balances exploitation and exploration. Gaussian processes, the surrogate models of choice in Bayesian optimisation, are often used with a constant prior mean function equal to the arithmetic mean of the observed function values. We show that the rate of convergence can depend sensitively on the choice of mean function. We empirically investigate 8 mean functions (constant functions equal to the arithmetic mean, minimum, median and maximum of the observed function evaluations, linear, quadratic polynomials, random forests and RBF networks), using 10 synthetic test problems and two real-world problems, and using the Expected Improvement and Upper Confidence Bound acquisition functions. We find that for design dimensions ge5 using a constant mean function equal to the worst observed quality value is consistently the best choice on the synthetic problems considered. We argue that this worst-observed-quality function promotes exploitation leading to more rapid convergence. However, for the real-world tasks the more complex mean functions capable of modelling the fitness landscape may be effective, although there is no clearly optimum choice.

The successes of modern deep machine learning methods are founded on their ability to transform inputs across multiple layers to build good high-level representations. It is therefore critical to understand this process of representation learning. However, standard theoretical approaches (formally NNGPs) involving infinite width limits eliminate representation learning. We therefore develop a new infinite width limit, the Bayesian representation learning limit, that exhibits representation learning mirroring that in finite-width models, yet at the same time, retains some of the simplicity of standard infinite-width limits. In particular, we show that Deep Gaussian processes (DGPs) in the Bayesian representation learning limit have exactly multivariate Gaussian posteriors, and the posterior covariances can be obtained by optimizing an interpretable objective combining a log-likelihood to improve performance with a series of KL-divergences which keep the posteriors close to the prior. We confirm these results experimentally in wide but finite DGPs. Next, we introduce the possibility of using this limit and objective as a flexible, deep generalisation of kernel methods, that we call deep kernel machines (DKMs). Like most naive kernel methods, DKMs scale cubically in the number of datapoints. We therefore use methods from the Gaussian process inducing point literature to develop a sparse DKM that scales linearly in the number of datapoints. Finally, we extend these approaches to NNs (which have non-Gaussian posteriors) in the Appendices.

This paper introduces the Univariate Gaussian Mixture Model Neural Network (uGMM-NN), a novel neural architecture that embeds probabilistic reasoning directly into the computational units of deep networks. Unlike traditional neurons, which apply weighted sums followed by fixed nonlinearities, each uGMM-NN node parameterizes its activations as a univariate Gaussian mixture, with learnable means, variances, and mixing coefficients. This design enables richer representations by capturing multimodality and uncertainty at the level of individual neurons, while retaining the scalability of standard feedforward networks. We demonstrate that uGMM-NN can achieve competitive discriminative performance compared to conventional multilayer perceptrons, while additionally offering a probabilistic interpretation of activations. The proposed framework provides a foundation for integrating uncertainty-aware components into modern neural architectures, opening new directions for both discriminative and generative modeling.

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 the class of location-scale or heteroscedastic noise models (LSNMs), in which the effect Y can be written as a function of the cause X and a noise source N independent of X, which may be scaled by a positive function g over the cause, i.e., Y = f(X) + g(X)N. Despite the generality of the model class, we show the causal direction is identifiable up to some pathological cases. To empirically validate these theoretical findings, we propose two estimators for LSNMs: an estimator based on (non-linear) feature maps, and one based on neural networks. Both model the conditional distribution of Y given X as a Gaussian parameterized by its natural parameters. When the feature maps are correctly specified, we prove that our estimator is jointly concave, and a consistent estimator for the cause-effect identification task. Although the the neural network does not inherit those guarantees, it can fit functions of arbitrary complexity, and reaches state-of-the-art performance across benchmarks.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

Ever-growing scale of large language models (LLMs) is pushing for improved efficiency, favoring fully quantized training (FQT) over BF16. While FQT accelerates training, it faces consistency challenges and requires searching over an exponential number of cases, each needing over 200B tokens to ensure stability. Pseudo-quantization training (PQT) addresses the issues of FQT, although it is not well-studied. We explore the practical implications of PQT in detail and propose a noise distribution R that is floating-point (FP)-friendly, with ideal properties including stochastic precision annealing. As a result, the proposed method serves as an effective theoretical foundation for low-precision FP parameters through PQT, utilizing efficient fake quantization via an addition and subsequent FP casting. We demonstrate that Gaussian weight sampling is (1) scalable: supports low-precision FP parameters down to FP6 and high-precision noise up to 9-bit with BF16 operator. The proposed method is (2) efficient: incurring computational overhead as low as 1.40\% on the A100 GPU in terms of Llama2 training tokens per second, and requiring 2 bytes per parameter in GPU memory. We demonstrate that PQT with Gaussian weight sampling is (3) stable: closely following or even surpassing performance of the BF16 baseline while pre-training GPT2 and Llama2 models with up to 1B parameters and 300B tokens.

In this paper, we find a sample complexity bound for learning a simplex from noisy samples. Assume a dataset of size n is given which includes i.i.d. samples drawn from a uniform distribution over an unknown simplex in R^K, where samples are assumed to be corrupted by a multi-variate additive Gaussian noise of an arbitrary magnitude. We prove the existence of an algorithm that with high probability outputs a simplex having a ell_2 distance of at most varepsilon from the true simplex (for any varepsilon>0). Also, we theoretically show that in order to achieve this bound, it is sufficient to have ngeleft(K^2/varepsilon^2right)e^{Omegaleft(K/SNR^2right)} samples, where SNR stands for the signal-to-noise ratio. This result solves an important open problem and shows as long as SNRgeOmegaleft(K^{1/2}right), the sample complexity of the noisy regime has the same order to that of the noiseless case. Our proofs are a combination of the so-called sample compression technique in ashtiani2018nearly, mathematical tools from high-dimensional geometry, and Fourier analysis. In particular, we have proposed a general Fourier-based technique for recovery of a more general class of distribution families from additive Gaussian noise, which can be further used in a variety of other related problems.

We introduce in this paper the mechanism of graph random features (GRFs). GRFs can be used to construct unbiased randomized estimators of several important kernels defined on graphs' nodes, in particular the regularized Laplacian kernel. As regular RFs for non-graph kernels, they provide means to scale up kernel methods defined on graphs to larger networks. Importantly, they give substantial computational gains also for smaller graphs, while applied in downstream applications. Consequently, GRFs address the notoriously difficult problem of cubic (in the number of the nodes of the graph) time complexity of graph kernels algorithms. We provide a detailed theoretical analysis of GRFs and an extensive empirical evaluation: from speed tests, through Frobenius relative error analysis to kmeans graph-clustering with graph kernels. We show that the computation of GRFs admits an embarrassingly simple distributed algorithm that can be applied if the graph under consideration needs to be split across several machines. We also introduce a (still unbiased) quasi Monte Carlo variant of GRFs, q-GRFs, relying on the so-called reinforced random walks, that might be used to optimize the variance of GRFs. As a byproduct, we obtain a novel approach to solve certain classes of linear equations with positive and symmetric matrices.

Detecting test samples drawn sufficiently far away from the training distribution statistically or adversarially is a fundamental requirement for deploying a good classifier in many real-world machine learning applications. However, deep neural networks with the softmax classifier are known to produce highly overconfident posterior distributions even for such abnormal samples. In this paper, we propose a simple yet effective method for detecting any abnormal samples, which is applicable to any pre-trained softmax neural classifier. We obtain the class conditional Gaussian distributions with respect to (low- and upper-level) features of the deep models under Gaussian discriminant analysis, which result in a confidence score based on the Mahalanobis distance. While most prior methods have been evaluated for detecting either out-of-distribution or adversarial samples, but not both, the proposed method achieves the state-of-the-art performances for both cases in our experiments. Moreover, we found that our proposed method is more robust in harsh cases, e.g., when the training dataset has noisy labels or small number of samples. Finally, we show that the proposed method enjoys broader usage by applying it to class-incremental learning: whenever out-of-distribution samples are detected, our classification rule can incorporate new classes well without further training deep models.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

This paper provides a non-asymptotic analysis of linear stochastic approximation (LSA) algorithms with fixed stepsize. This family of methods arises in many machine learning tasks and is used to obtain approximate solutions of a linear system Atheta = b for which A and b can only be accessed through random estimates {({bf A}_n, {bf b}_n): n in N^*}. Our analysis is based on new results regarding moments and high probability bounds for products of matrices which are shown to be tight. We derive high probability bounds on the performance of LSA under weaker conditions on the sequence {({bf A}_n, {bf b}_n): n in N^*} than previous works. However, in contrast, we establish polynomial concentration bounds with order depending on the stepsize. We show that our conclusions cannot be improved without additional assumptions on the sequence of random matrices {{bf A}_n: n in N^*}, and in particular that no Gaussian or exponential high probability bounds can hold. Finally, we pay a particular attention to establishing bounds with sharp order with respect to the number of iterations and the stepsize and whose leading terms contain the covariance matrices appearing in the central limit theorems.

We present a novel stochastic variational Gaussian process (GP) inference method, based on a posterior over a learnable set of weighted pseudo input-output points (coresets). Instead of a free-form variational family, the proposed coreset-based, variational tempered family for GPs (CVTGP) is defined in terms of the GP prior and the data-likelihood; hence, accommodating the modeling inductive biases. We derive CVTGP's lower bound for the log-marginal likelihood via marginalization of the proposed posterior over latent GP coreset variables, and show it is amenable to stochastic optimization. CVTGP reduces the learnable parameter size to O(M), enjoys numerical stability, and maintains O(M^3) time- and O(M^2) space-complexity, by leveraging a coreset-based tempered posterior that, in turn, provides sparse and explainable representations of the data. Results on simulated and real-world regression problems with Gaussian observation noise validate that CVTGP provides better evidence lower-bound estimates and predictive root mean squared error than alternative stochastic GP inference methods.

Estimating the uncertainty of responses of Large Language Models~(LLMs) remains a critical challenge. While recent Bayesian methods have demonstrated effectiveness in quantifying uncertainty through low-rank weight updates, they typically require complex fine-tuning or post-training procedures. In this paper, we propose Training-Free Bayesianization~(TFB), a novel framework that transforms existing off-the-shelf trained LoRA adapters into Bayesian ones without additional training. TFB systematically searches for the maximally acceptable level of variance in the weight posterior, constrained within a family of low-rank isotropic Gaussian distributions. We theoretically demonstrate that under mild conditions, this search process is equivalent to variational inference for the weights. Through comprehensive experiments, we show that TFB achieves superior uncertainty estimation and generalization compared to existing methods while eliminating the need for complex training procedures. Code will be available at https://github.com/Wang-ML-Lab/bayesian-peft.

Learning in Gaussian Process models occurs through the adaptation of hyperparameters of the mean and the covariance function. The classical approach entails maximizing the marginal likelihood yielding fixed point estimates (an approach called Type II maximum likelihood or ML-II). An alternative learning procedure is to infer the posterior over hyperparameters in a hierarchical specification of GPs we call Fully Bayesian Gaussian Process Regression (GPR). This work considers two approximation schemes for the intractable hyperparameter posterior: 1) Hamiltonian Monte Carlo (HMC) yielding a sampling-based approximation and 2) Variational Inference (VI) where the posterior over hyperparameters is approximated by a factorized Gaussian (mean-field) or a full-rank Gaussian accounting for correlations between hyperparameters. We analyze the predictive performance for fully Bayesian GPR on a range of benchmark data sets.

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

While 3D Gaussian Splatting has recently become popular for neural rendering, current methods rely on carefully engineered cloning and splitting strategies for placing Gaussians, which can lead to poor-quality renderings, and reliance on a good initialization. In this work, we rethink the set of 3D Gaussians as a random sample drawn from an underlying probability distribution describing the physical representation of the scene-in other words, Markov Chain Monte Carlo (MCMC) samples. Under this view, we show that the 3D Gaussian updates can be converted as Stochastic Gradient Langevin Dynamics (SGLD) updates by simply introducing noise. We then rewrite the densification and pruning strategies in 3D Gaussian Splatting as simply a deterministic state transition of MCMC samples, removing these heuristics from the framework. To do so, we revise the 'cloning' of Gaussians into a relocalization scheme that approximately preserves sample probability. To encourage efficient use of Gaussians, we introduce a regularizer that promotes the removal of unused Gaussians. On various standard evaluation scenes, we show that our method provides improved rendering quality, easy control over the number of Gaussians, and robustness to initialization.

Given time series data, how can we answer questions like "what will happen in the future?" and "how did we get here?" These sorts of probabilistic inference questions are challenging when observations are high-dimensional. In this paper, we show how these questions can have compact, closed form solutions in terms of learned representations. The key idea is to apply a variant of contrastive learning to time series data. Prior work already shows that the representations learned by contrastive learning encode a probability ratio. By extending prior work to show that the marginal distribution over representations is Gaussian, we can then prove that joint distribution of representations is also Gaussian. Taken together, these results show that representations learned via temporal contrastive learning follow a Gauss-Markov chain, a graphical model where inference (e.g., prediction, planning) over representations corresponds to inverting a low-dimensional matrix. In one special case, inferring intermediate representations will be equivalent to interpolating between the learned representations. We validate our theory using numerical simulations on tasks up to 46-dimensions.

Conventional uncertainty-aware temporal difference (TD) learning methods often rely on simplistic assumptions, typically including a zero-mean Gaussian distribution for TD errors. Such oversimplification can lead to inaccurate error representations and compromised uncertainty estimation. In this paper, we introduce a novel framework for generalized Gaussian error modeling in deep reinforcement learning, applicable to both discrete and continuous control settings. Our framework enhances the flexibility of error distribution modeling by incorporating additional higher-order moment, particularly kurtosis, thereby improving the estimation and mitigation of data-dependent noise, i.e., aleatoric uncertainty. We examine the influence of the shape parameter of the generalized Gaussian distribution (GGD) on aleatoric uncertainty and provide a closed-form expression that demonstrates an inverse relationship between uncertainty and the shape parameter. Additionally, we propose a theoretically grounded weighting scheme to fully leverage the GGD. To address epistemic uncertainty, we enhance the batch inverse variance weighting by incorporating bias reduction and kurtosis considerations, resulting in improved robustness. Extensive experimental evaluations using policy gradient algorithms demonstrate the consistent efficacy of our method, showcasing significant performance improvements.

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's individually, and do not leverage the dynamic distributions underlying the MTS's, leading to sub-optimal results when the sparsity is high. To address this challenge, we propose a novel generative model, which tracks the transition of latent clusters, instead of isolated feature representations, to achieve robust modeling. It is characterized by a newly designed dynamic Gaussian mixture distribution, which captures the dynamics of clustering structures, and is used for emitting timeseries. The generative model is parameterized by neural networks. A structured inference network is also designed for enabling inductive analysis. A gating mechanism is further introduced to dynamically tune the Gaussian mixture distributions. Extensive experimental results on a variety of real-life datasets demonstrate the effectiveness of our method.

In observational studies, balancing covariates in different treatment groups is essential to estimate treatment effects. One of the most commonly used methods for such purposes is weighting. The performance of this class of methods usually depends on strong regularity conditions for the underlying model, which might not hold in practice. In this paper, we investigate weighting methods from a functional estimation perspective and argue that the weights needed for covariate balancing could differ from those needed for treatment effects estimation under low regularity conditions. Motivated by this observation, we introduce a new framework of weighting that directly targets the treatment effects estimation. Unlike existing methods, the resulting estimator for a treatment effect under this new framework is a simple kernel-based U-statistic after applying a data-driven transformation to the observed covariates. We characterize the theoretical properties of the new estimators of treatment effects under a nonparametric setting and show that they are able to work robustly under low regularity conditions. The new framework is also applied to several numerical examples to demonstrate its practical merits.

In crowd counting, each training image contains multiple people, where each person is annotated by a dot. Existing crowd counting methods need to use a Gaussian to smooth each annotated dot or to estimate the likelihood of every pixel given the annotated point. In this paper, we show that imposing Gaussians to annotations hurts generalization performance. Instead, we propose to use Distribution Matching for crowd COUNTing (DM-Count). In DM-Count, we use Optimal Transport (OT) to measure the similarity between the normalized predicted density map and the normalized ground truth density map. To stabilize OT computation, we include a Total Variation loss in our model. We show that the generalization error bound of DM-Count is tighter than that of the Gaussian smoothed methods. In terms of Mean Absolute Error, DM-Count outperforms the previous state-of-the-art methods by a large margin on two large-scale counting datasets, UCF-QNRF and NWPU, and achieves the state-of-the-art results on the ShanghaiTech and UCF-CC50 datasets. DM-Count reduced the error of the state-of-the-art published result by approximately 16%. Code is available at https://github.com/cvlab-stonybrook/DM-Count.

We propose a novel framework for incorporating unlabeled data into semi-supervised classification problems, where scenarios involving the minimization of either i) adversarially robust or ii) non-robust loss functions have been considered. Notably, we allow the unlabeled samples to deviate slightly (in total variation sense) from the in-domain distribution. The core idea behind our framework is to combine Distributionally Robust Optimization (DRO) with self-supervised training. As a result, we also leverage efficient polynomial-time algorithms for the training stage. From a theoretical standpoint, we apply our framework on the classification problem of a mixture of two Gaussians in R^d, where in addition to the m independent and labeled samples from the true distribution, a set of n (usually with ngg m) out of domain and unlabeled samples are given as well. Using only the labeled data, it is known that the generalization error can be bounded by proptoleft(d/mright)^{1/2}. However, using our method on both isotropic and non-isotropic Gaussian mixture models, one can derive a new set of analytically explicit and non-asymptotic bounds which show substantial improvement on the generalization error compared to ERM. Our results underscore two significant insights: 1) out-of-domain samples, even when unlabeled, can be harnessed to narrow the generalization gap, provided that the true data distribution adheres to a form of the ``cluster assumption", and 2) the semi-supervised learning paradigm can be regarded as a special case of our framework when there are no distributional shifts. We validate our claims through experiments conducted on a variety of synthetic and real-world datasets.

Recent successful generative models are trained by fitting a neural network to an a-priori defined tractable probability density path taking noise to training examples. In this paper we investigate the space of Gaussian probability paths, which includes diffusion paths as an instance, and look for an optimal member in some useful sense. In particular, minimizing the Kinetic Energy (KE) of a path is known to make particles' trajectories simple, hence easier to sample, and empirically improve performance in terms of likelihood of unseen data and sample generation quality. We investigate Kinetic Optimal (KO) Gaussian paths and offer the following observations: (i) We show the KE takes a simplified form on the space of Gaussian paths, where the data is incorporated only through a single, one dimensional scalar function, called the data separation function. (ii) We characterize the KO solutions with a one dimensional ODE. (iii) We approximate data-dependent KO paths by approximating the data separation function and minimizing the KE. (iv) We prove that the data separation function converges to 1 in the general case of arbitrary normalized dataset consisting of n samples in d dimension as n/drightarrow 0. A consequence of this result is that the Conditional Optimal Transport (Cond-OT) path becomes kinetic optimal as n/drightarrow 0. We further support this theory with empirical experiments on ImageNet.

We study the problem of online generalized linear regression in the stochastic setting, where the label is generated from a generalized linear model with possibly unbounded additive noise. We provide a sharp analysis of the classical follow-the-regularized-leader (FTRL) algorithm to cope with the label noise. More specifically, for sigma-sub-Gaussian label noise, our analysis provides a regret upper bound of O(sigma^2 d log T) + o(log T), where d is the dimension of the input vector, T is the total number of rounds. We also prove a Omega(sigma^2dlog(T/d)) lower bound for stochastic online linear regression, which indicates that our upper bound is nearly optimal. In addition, we extend our analysis to a more refined Bernstein noise condition. As an application, we study generalized linear bandits with heteroscedastic noise and propose an algorithm based on FTRL to achieve the first variance-aware regret bound.

Tangles were originally introduced as a concept to formalize regions of high connectivity in graphs. In recent years, they have also been discovered as a link between structural graph theory and data science: when interpreting similarity in data sets as connectivity between points, finding clusters in the data essentially amounts to finding tangles in the underlying graphs. This paper further explores the potential of tangles in data sets as a means for a formal study of clusters. Real-world data often follow a normal distribution. Accounting for this, we develop a quantitative theory of tangles in data sets drawn from Gaussian mixtures. To this end, we equip the data with a graph structure that models similarity between the points and allows us to apply tangle theory to the data. We provide explicit conditions under which tangles associated with the marginal Gaussian distributions exist asymptotically almost surely. This can be considered as a sufficient formal criterion for the separabability of clusters in the data.

We carry out an information-theoretical analysis of a two-layer neural network trained from input-output pairs generated by a teacher network with matching architecture, in overparametrized regimes. Our results come in the form of bounds relating i) the mutual information between training data and network weights, or ii) the Bayes-optimal generalization error, to the same quantities but for a simpler (generalized) linear model for which explicit expressions are rigorously known. Our bounds, which are expressed in terms of the number of training samples, input dimension and number of hidden units, thus yield fundamental performance limits for any neural network (and actually any learning procedure) trained from limited data generated according to our two-layer teacher neural network model. The proof relies on rigorous tools from spin glasses and is guided by ``Gaussian equivalence principles'' lying at the core of numerous recent analyses of neural networks. With respect to the existing literature, which is either non-rigorous or restricted to the case of the learning of the readout weights only, our results are information-theoretic (i.e. are not specific to any learning algorithm) and, importantly, cover a setting where all the network parameters are trained.

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).

Diffusion models have demonstrated compelling generation quality by optimizing the variational lower bound through a simple denoising score matching loss. In this paper, we provide theoretical evidence that the prevailing practice of using a constant loss weight strategy in diffusion models leads to biased estimation during the training phase. Simply optimizing the denoising network to predict Gaussian noise with constant weighting may hinder precise estimations of original images. To address the issue, we propose an elegant and effective weighting strategy grounded in the theoretically unbiased principle. Moreover, we conduct a comprehensive and systematic exploration to dissect the inherent bias problem deriving from constant weighting loss from the perspectives of its existence, impact and reasons. These analyses are expected to advance our understanding and demystify the inner workings of diffusion models. Through empirical evaluation, we demonstrate that our proposed debiased estimation method significantly enhances sample quality without the reliance on complex techniques, and exhibits improved efficiency compared to the baseline method both in training and sampling processes.

To achieve scalable and accurate inference for latent Gaussian processes, we propose a variational approximation based on a family of Gaussian distributions whose covariance matrices have sparse inverse Cholesky (SIC) factors. We combine this variational approximation of the posterior with a similar and efficient SIC-restricted Kullback-Leibler-optimal approximation of the prior. We then focus on a particular SIC ordering and nearest-neighbor-based sparsity pattern resulting in highly accurate prior and posterior approximations. For this setting, our variational approximation can be computed via stochastic gradient descent in polylogarithmic time per iteration. We provide numerical comparisons showing that the proposed double-Kullback-Leibler-optimal Gaussian-process approximation (DKLGP) can sometimes be vastly more accurate for stationary kernels than alternative approaches such as inducing-point and mean-field approximations at similar computational complexity.

Variational inference (VI) seeks to approximate a target distribution pi by an element of a tractable family of distributions. Of key interest in statistics and machine learning is Gaussian VI, which approximates pi by minimizing the Kullback-Leibler (KL) divergence to pi over the space of Gaussians. In this work, we develop the (Stochastic) Forward-Backward Gaussian Variational Inference (FB-GVI) algorithm to solve Gaussian VI. Our approach exploits the composite structure of the KL divergence, which can be written as the sum of a smooth term (the potential) and a non-smooth term (the entropy) over the Bures-Wasserstein (BW) space of Gaussians endowed with the Wasserstein distance. For our proposed algorithm, we obtain state-of-the-art convergence guarantees when pi is log-smooth and log-concave, as well as the first convergence guarantees to first-order stationary solutions when pi is only log-smooth.

In Online Continual Learning (OCL) a learning system receives a stream of data and sequentially performs prediction and training steps. Important challenges in OCL are concerned with automatic adaptation to the particular non-stationary structure of the data, and with quantification of predictive uncertainty. Motivated by these challenges we introduce a probabilistic Bayesian online learning model by using a (possibly pretrained) neural representation and a state space model over the linear predictor weights. Non-stationarity over the linear predictor weights is modelled using a parameter drift transition density, parametrized by a coefficient that quantifies forgetting. Inference in the model is implemented with efficient Kalman filter recursions which track the posterior distribution over the linear weights, while online SGD updates over the transition dynamics coefficient allows to adapt to the non-stationarity seen in data. While the framework is developed assuming a linear Gaussian model, we also extend it to deal with classification problems and for fine-tuning the deep learning representation. In a set of experiments in multi-class classification using data sets such as CIFAR-100 and CLOC we demonstrate the predictive ability of the model and its flexibility to capture non-stationarity.

Kernel methods are widely used in machine learning, especially for classification problems. However, the theoretical analysis of kernel classification is still limited. This paper investigates the statistical performances of kernel classifiers. With some mild assumptions on the conditional probability eta(x)=P(Y=1mid X=x), we derive an upper bound on the classification excess risk of a kernel classifier using recent advances in the theory of kernel regression. We also obtain a minimax lower bound for Sobolev spaces, which shows the optimality of the proposed classifier. Our theoretical results can be extended to the generalization error of overparameterized neural network classifiers. To make our theoretical results more applicable in realistic settings, we also propose a simple method to estimate the interpolation smoothness of 2eta(x)-1 and apply the method to real datasets.

Time series foundation models (TSFMs) have recently gained significant attention due to their strong zero-shot capabilities and widespread real-world applications. Such models typically require a computationally costly pretraining on large-scale, carefully curated collections of real-world sequences. To allow for a sample-efficient pretraining of TSFMs, we propose CauKer, a novel algorithm designed to generate diverse, causally coherent synthetic time series with realistic trends, seasonality, and nonlinear interactions. CauKer combines Gaussian Process (GP) kernel composition with Structural Causal Models (SCM) to produce data for sample-efficient pretraining of state-of-the-art classification TSFMs having different architectures and following different pretraining approaches. Additionally, our experiments reveal that CauKer-generated datasets exhibit clear scaling laws for both dataset size (10K to 10M samples) and model capacity (1M to 783M parameters), unlike real-world datasets, which display irregular scaling behavior.

Inducing and leveraging sparse activations during training and inference is a promising avenue for improving the computational efficiency of deep networks, which is increasingly important as network sizes continue to grow and their application becomes more widespread. Here we use the large width Gaussian process limit to analyze the behaviour, at random initialization, of nonlinear activations that induce sparsity in the hidden outputs. A previously unreported form of training instability is proven for arguably two of the most natural candidates for hidden layer sparsification; those being a shifted ReLU (phi(x)=max(0, x-tau) for tauge 0) and soft thresholding (phi(x)=0 for |x|letau and x-sign(x)tau for |x|>tau). We show that this instability is overcome by clipping the nonlinear activation magnitude, at a level prescribed by the shape of the associated Gaussian process variance map. Numerical experiments verify the theory and show that the proposed magnitude clipped sparsifying activations can be trained with training and test fractional sparsity as high as 85\% while retaining close to full accuracy.

Despite their many desirable properties, Gaussian processes (GPs) are often compared unfavorably to deep neural networks (NNs) for lacking the ability to learn representations. Recent efforts to bridge the gap between GPs and deep NNs have yielded a new class of inter-domain variational GPs in which the inducing variables correspond to hidden units of a feedforward NN. In this work, we examine some practical issues associated with this approach and propose an extension that leverages the orthogonal decomposition of GPs to mitigate these limitations. In particular, we introduce spherical inter-domain features to construct more flexible data-dependent basis functions for both the principal and orthogonal components of the GP approximation and show that incorporating NN activation features under this framework not only alleviates these shortcomings but is more scalable than alternative strategies. Experiments on multiple benchmark datasets demonstrate the effectiveness of our approach.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

Scaling laws have shaped recent advances in machine learning by enabling predictable scaling of model performance based on model size, computation, and data volume. Concurrently, the rise in computational cost for AI has motivated model compression techniques, notably quantization and sparsification, which have emerged to mitigate the steep computational demands associated with large-scale training and inference. This paper investigates the interplay between scaling laws and compression formats, exploring whether a unified scaling framework can accurately predict model performance when training occurs over various compressed representations, such as sparse, scalar-quantized, sparse-quantized or even vector-quantized formats. Our key contributions include validating a general scaling law formulation and showing that it is applicable both individually but also composably across compression types. Based on this, our main finding is demonstrating both theoretically and empirically that there exists a simple "capacity" metric -- based on the representation's ability to fit random Gaussian data -- which can robustly predict parameter efficiency across multiple compressed representations. On the practical side, we extend our formulation to directly compare the accuracy potential of different compressed formats, and to derive better algorithms for training over sparse-quantized formats.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

Random masks define surprisingly effective sparse neural network models, as has been shown empirically. The resulting sparse networks can often compete with dense architectures and state-of-the-art lottery ticket pruning algorithms, even though they do not rely on computationally expensive prune-train iterations and can be drawn initially without significant computational overhead. We offer a theoretical explanation of how random masks can approximate arbitrary target networks if they are wider by a logarithmic factor in the inverse sparsity 1 / log(1/sparsity). This overparameterization factor is necessary at least for 3-layer random networks, which elucidates the observed degrading performance of random networks at higher sparsity. At moderate to high sparsity levels, however, our results imply that sparser networks are contained within random source networks so that any dense-to-sparse training scheme can be turned into a computationally more efficient sparse-to-sparse one by constraining the search to a fixed random mask. We demonstrate the feasibility of this approach in experiments for different pruning methods and propose particularly effective choices of initial layer-wise sparsity ratios of the random source network. As a special case, we show theoretically and experimentally that random source networks also contain strong lottery tickets.

Given a stationary state-space model that relates a sequence of hidden states and corresponding measurements or observations, Bayesian filtering provides a principled statistical framework for inferring the posterior distribution of the current state given all measurements up to the present time. For example, the Apollo lunar module implemented a Kalman filter to infer its location from a sequence of earth-based radar measurements and land safely on the moon. To perform Bayesian filtering, we require a measurement model that describes the conditional distribution of each observation given state. The Kalman filter takes this measurement model to be linear, Gaussian. Here we show how a nonlinear, Gaussian approximation to the distribution of state given observation can be used in conjunction with Bayes' rule to build a nonlinear, non-Gaussian measurement model. The resulting approach, called the Discriminative Kalman Filter (DKF), retains fast closed-form updates for the posterior. We argue there are many cases where the distribution of state given measurement is better-approximated as Gaussian, especially when the dimensionality of measurements far exceeds that of states and the Bernstein-von Mises theorem applies. Online neural decoding for brain-computer interfaces provides a motivating example, where filtering incorporates increasingly detailed measurements of neural activity to provide users control over external devices. Within the BrainGate2 clinical trial, the DKF successfully enabled three volunteers with quadriplegia to control an on-screen cursor in real-time using mental imagery alone. Participant "T9" used the DKF to type out messages on a tablet PC.

Expectation maximization (EM) algorithm is to find maximum likelihood solution for models having latent variables. A typical example is Gaussian Mixture Model (GMM) which requires Gaussian assumption, however, natural images are highly non-Gaussian so that GMM cannot be applied to perform clustering task on pixel space. To overcome such limitation, we propose a GAN based EM learning framework that can maximize the likelihood of images and estimate the latent variables with only the constraint of L-Lipschitz continuity. We call this model GAN-EM, which is a framework for image clustering, semi-supervised classification and dimensionality reduction. In M-step, we design a novel loss function for discriminator of GAN to perform maximum likelihood estimation (MLE) on data with soft class label assignments. Specifically, a conditional generator captures data distribution for K classes, and a discriminator tells whether a sample is real or fake for each class. Since our model is unsupervised, the class label of real data is regarded as latent variable, which is estimated by an additional network (E-net) in E-step. The proposed GAN-EM achieves state-of-the-art clustering and semi-supervised classification results on MNIST, SVHN and CelebA, as well as comparable quality of generated images to other recently developed generative models.

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.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

This paper investigates the problem of generalized linear bandits with heavy-tailed rewards, whose (1+epsilon)-th moment is bounded for some epsilonin (0,1]. Although there exist methods for generalized linear bandits, most of them focus on bounded or sub-Gaussian rewards and are not well-suited for many real-world scenarios, such as financial markets and web-advertising. To address this issue, we propose two novel algorithms based on truncation and mean of medians. These algorithms achieve an almost optimal regret bound of O(dT^{1{1+epsilon}}), where d is the dimension of contextual information and T is the time horizon. Our truncation-based algorithm supports online learning, distinguishing it from existing truncation-based approaches. Additionally, our mean-of-medians-based algorithm requires only O(log T) rewards and one estimator per epoch, making it more practical. Moreover, our algorithms improve the regret bounds by a logarithmic factor compared to existing algorithms when epsilon=1. Numerical experimental results confirm the merits of our algorithms.

Training classifiers is difficult with severe class imbalance, but many rare events are the culmination of a sequence with much more common intermediate outcomes. For example, in online marketing a user first sees an ad, then may click on it, and finally may make a purchase; estimating the probability of purchases is difficult because of their rarity. We show both theoretically and through data experiments that the more abundant data in earlier steps may be leveraged to improve estimation of probabilities of rare events. We present PRESTO, a relaxation of the proportional odds model for ordinal regression. Instead of estimating weights for one separating hyperplane that is shifted by separate intercepts for each of the estimated Bayes decision boundaries between adjacent pairs of categorical responses, we estimate separate weights for each of these transitions. We impose an L1 penalty on the differences between weights for the same feature in adjacent weight vectors in order to shrink towards the proportional odds model. We prove that PRESTO consistently estimates the decision boundary weights under a sparsity assumption. Synthetic and real data experiments show that our method can estimate rare probabilities in this setting better than both logistic regression on the rare category, which fails to borrow strength from more abundant categories, and the proportional odds model, which is too inflexible.

The sliced Wasserstein (SW) distances between two probability measures are defined as the expectation of the Wasserstein distance between two one-dimensional projections of the two measures. The randomness comes from a projecting direction that is used to project the two input measures to one dimension. Due to the intractability of the expectation, Monte Carlo integration is performed to estimate the value of the SW distance. Despite having various variants, there has been no prior work that improves the Monte Carlo estimation scheme for the SW distance in terms of controlling its variance. To bridge the literature on variance reduction and the literature on the SW distance, we propose computationally efficient control variates to reduce the variance of the empirical estimation of the SW distance. The key idea is to first find Gaussian approximations of projected one-dimensional measures, then we utilize the closed-form of the Wasserstein-2 distance between two Gaussian distributions to design the control variates. In particular, we propose using a lower bound and an upper bound of the Wasserstein-2 distance between two fitted Gaussians as two computationally efficient control variates. We empirically show that the proposed control variate estimators can help to reduce the variance considerably when comparing measures over images and point-clouds. Finally, we demonstrate the favorable performance of the proposed control variate estimators in gradient flows to interpolate between two point-clouds and in deep generative modeling on standard image datasets, such as CIFAR10 and CelebA.

Gaussian processes (GPs) stand as crucial tools in machine learning and signal processing, with their effectiveness hinging on kernel design and hyper-parameter optimization. This paper presents a novel GP linear multiple kernel (LMK) and a generic sparsity-aware distributed learning framework to optimize the hyper-parameters. The newly proposed grid spectral mixture product (GSMP) kernel is tailored for multi-dimensional data, effectively reducing the number of hyper-parameters while maintaining good approximation capability. We further demonstrate that the associated hyper-parameter optimization of this kernel yields sparse solutions. To exploit the inherent sparsity of the solutions, we introduce the Sparse LInear Multiple Kernel Learning (SLIM-KL) framework. The framework incorporates a quantized alternating direction method of multipliers (ADMM) scheme for collaborative learning among multiple agents, where the local optimization problem is solved using a distributed successive convex approximation (DSCA) algorithm. SLIM-KL effectively manages large-scale hyper-parameter optimization for the proposed kernel, simultaneously ensuring data privacy and minimizing communication costs. Theoretical analysis establishes convergence guarantees for the learning framework, while experiments on diverse datasets demonstrate the superior prediction performance and efficiency of our proposed methods.

The recent trend towards Personalized Federated Learning (PFL) has garnered significant attention as it allows for the training of models that are tailored to each client while maintaining data privacy. However, current PFL techniques primarily focus on modeling the conditional distribution heterogeneity (i.e. concept shift), which can result in suboptimal performance when the distribution of input data across clients diverges (i.e. covariate shift). Additionally, these techniques often lack the ability to adapt to unseen data, further limiting their effectiveness in real-world scenarios. To address these limitations, we propose a novel approach, FedGMM, which utilizes Gaussian mixture models (GMM) to effectively fit the input data distributions across diverse clients. The model parameters are estimated by maximum likelihood estimation utilizing a federated Expectation-Maximization algorithm, which is solved in closed form and does not assume gradient similarity. Furthermore, FedGMM possesses an additional advantage of adapting to new clients with minimal overhead, and it also enables uncertainty quantification. Empirical evaluations on synthetic and benchmark datasets demonstrate the superior performance of our method in both PFL classification and novel sample detection.

This work introduces the Efficient Transformed Gaussian Process (ETGP), a new way of creating C stochastic processes characterized by: 1) the C processes are non-stationary, 2) the C processes are dependent by construction without needing a mixing matrix, 3) training and making predictions is very efficient since the number of Gaussian Processes (GP) operations (e.g. inverting the inducing point's covariance matrix) do not depend on the number of processes. This makes the ETGP particularly suited for multi-class problems with a very large number of classes, which are the problems studied in this work. ETGPs exploit the recently proposed Transformed Gaussian Process (TGP), a stochastic process specified by transforming a Gaussian Process using an invertible transformation. However, unlike TGPs, ETGPs are constructed by transforming a single sample from a GP using C invertible transformations. We derive an efficient sparse variational inference algorithm for the proposed model and demonstrate its utility in 5 classification tasks which include low/medium/large datasets and a different number of classes, ranging from just a few to hundreds. Our results show that ETGPs, in general, outperform state-of-the-art methods for multi-class classification based on GPs, and have a lower computational cost (around one order of magnitude smaller).

For learning with noisy labels, the transition matrix, which explicitly models the relation between noisy label distribution and clean label distribution, has been utilized to achieve the statistical consistency of either the classifier or the risk. Previous researches have focused more on how to estimate this transition matrix well, rather than how to utilize it. We propose good utilization of the transition matrix is crucial and suggest a new utilization method based on resampling, coined RENT. Specifically, we first demonstrate current utilizations can have potential limitations for implementation. As an extension to Reweighting, we suggest the Dirichlet distribution-based per-sample Weight Sampling (DWS) framework, and compare reweighting and resampling under DWS framework. With the analyses from DWS, we propose RENT, a REsampling method with Noise Transition matrix. Empirically, RENT consistently outperforms existing transition matrix utilization methods, which includes reweighting, on various benchmark datasets. Our code is available at https://github.com/BaeHeeSun/RENT.

Reversing a diffusion process by learning its score forms the heart of diffusion-based generative modeling and for estimating properties of scientific systems. The diffusion processes that are tractable center on linear processes with a Gaussian stationary distribution. This limits the kinds of models that can be built to those that target a Gaussian prior or more generally limits the kinds of problems that can be generically solved to those that have conditionally linear score functions. In this work, we introduce a family of tractable denoising score matching objectives, called local-DSM, built using local increments of the diffusion process. We show how local-DSM melded with Taylor expansions enables automated training and score estimation with nonlinear diffusion processes. To demonstrate these ideas, we use automated-DSM to train generative models using non-Gaussian priors on challenging low dimensional distributions and the CIFAR10 image dataset. Additionally, we use the automated-DSM to learn the scores for nonlinear processes studied in statistical physics.

In this paper, we present an algorithm for the sparse signal recovery problem that incorporates damped Gaussian generalized approximate message passing (GGAMP) into Expectation-Maximization (EM)-based sparse Bayesian learning (SBL). In particular, GGAMP is used to implement the E-step in SBL in place of matrix inversion, leveraging the fact that GGAMP is guaranteed to converge with appropriate damping. The resulting GGAMP-SBL algorithm is much more robust to arbitrary measurement matrix A than the standard damped GAMP algorithm while being much lower complexity than the standard SBL algorithm. We then extend the approach from the single measurement vector (SMV) case to the temporally correlated multiple measurement vector (MMV) case, leading to the GGAMP-TSBL algorithm. We verify the robustness and computational advantages of the proposed algorithms through numerical experiments.

Approximate inference in Gaussian process (GP) models with non-conjugate likelihoods gets entangled with the learning of the model hyperparameters. We improve hyperparameter learning in GP models and focus on the interplay between variational inference (VI) and the learning target. While VI's lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, we show that a direct approximation of the marginal likelihood as in Expectation Propagation (EP) is a better learning objective for hyperparameter optimization. We design a hybrid training procedure to bring the best of both worlds: it leverages conjugate-computation VI for inference and uses an EP-like marginal likelihood approximation for hyperparameter learning. We compare VI, EP, Laplace approximation, and our proposed training procedure and empirically demonstrate the effectiveness of our proposal across a wide range of data sets.

We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling from log-concave conditional densities via accumulation of noisy measurements with equal noise levels. Our construction is unique in that it keeps track of a history of samples, making it non-Markovian as a whole, but it is lightweight algorithmically as the history only shows up in the form of a running empirical mean of samples. Our sampling algorithm generalizes walk-jump sampling (Saremi & Hyv\"arinen, 2019). The "walk" phase becomes a (non-Markovian) chain of (log-concave) Markov chains. The "jump" from the accumulated measurements is obtained by empirical Bayes. We study our sampling algorithm quantitatively using the 2-Wasserstein metric and compare it with various Langevin MCMC algorithms. We also report a remarkable capacity of our algorithm to "tunnel" between modes of a distribution.

While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.

Denoisers play a central role in many applications, from noise suppression in low-grade imaging sensors, to empowering score-based generative models. The latter category of methods makes use of Tweedie's formula, which links the posterior mean in Gaussian denoising (\ie the minimum MSE denoiser) with the score of the data distribution. Here, we derive a fundamental relation between the higher-order central moments of the posterior distribution, and the higher-order derivatives of the posterior mean. We harness this result for uncertainty quantification of pre-trained denoisers. Particularly, we show how to efficiently compute the principal components of the posterior distribution for any desired region of an image, as well as to approximate the full marginal distribution along those (or any other) one-dimensional directions. Our method is fast and memory-efficient, as it does not explicitly compute or store the high-order moment tensors and it requires no training or fine tuning of the denoiser. Code and examples are available on the project webpage in https://hilamanor.github.io/GaussianDenoisingPosterior/ .

We introduce a new class of algorithms, Stochastic Generalized Method of Moments (SGMM), for estimation and inference on (overidentified) moment restriction models. Our SGMM is a novel stochastic approximation alternative to the popular Hansen (1982) (offline) GMM, and offers fast and scalable implementation with the ability to handle streaming datasets in real time. We establish the almost sure convergence, and the (functional) central limit theorem for the inefficient online 2SLS and the efficient SGMM. Moreover, we propose online versions of the Durbin-Wu-Hausman and Sargan-Hansen tests that can be seamlessly integrated within the SGMM framework. Extensive Monte Carlo simulations show that as the sample size increases, the SGMM matches the standard (offline) GMM in terms of estimation accuracy and gains over computational efficiency, indicating its practical value for both large-scale and online datasets. We demonstrate the efficacy of our approach by a proof of concept using two well known empirical examples with large sample sizes.

Partial differential equations (PDEs) are important tools to model physical systems, and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works like a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDE, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

Supervised learning is often affected by a covariate shift in which the marginal distributions of instances (covariates x) of training and testing samples p_tr(x) and p_te(x) are different but the label conditionals coincide. Existing approaches address such covariate shift by either using the ratio p_te(x)/p_tr(x) to weight training samples (reweighted methods) or using the ratio p_tr(x)/p_te(x) to weight testing samples (robust methods). However, the performance of such approaches can be poor under support mismatch or when the above ratios take large values. We propose a minimax risk classification (MRC) approach for covariate shift adaptation that avoids such limitations by weighting both training and testing samples. In addition, we develop effective techniques that obtain both sets of weights and generalize the conventional kernel mean matching method. We provide novel generalization bounds for our method that show a significant increase in the effective sample size compared with reweighted methods. The proposed method also achieves enhanced classification performance in both synthetic and empirical experiments.

Existing neural active learning algorithms have aimed to optimize the predictive performance of neural networks (NNs) by selecting data for labelling. However, other than a good predictive performance, being robust against random parameter initializations is also a crucial requirement in safety-critical applications. To this end, we introduce our expected variance with Gaussian processes (EV-GP) criterion for neural active learning, which is theoretically guaranteed to select data points which lead to trained NNs with both (a) good predictive performances and (b) initialization robustness. Importantly, our EV-GP criterion is training-free, i.e., it does not require any training of the NN during data selection, which makes it computationally efficient. We empirically demonstrate that our EV-GP criterion is highly correlated with both initialization robustness and generalization performance, and show that it consistently outperforms baseline methods in terms of both desiderata, especially in situations with limited initial data or large batch sizes.

We define a probabilistic programming language for Gaussian random variables with a first-class exact conditioning construct. We give operational, denotational and equational semantics for this language, establishing convenient properties like exchangeability of conditions. Conditioning on equality of continuous random variables is nontrivial, as the exact observation may have probability zero; this is Borel's paradox. Using categorical formulations of conditional probability, we show that the good properties of our language are not particular to Gaussians, but can be derived from universal properties, thus generalizing to wider settings. We define the Cond construction, which internalizes conditioning as a morphism, providing general compositional semantics for probabilistic programming with exact conditioning.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

The binary sum-of-digits function s returns the number of ones in the binary expansion of a nonnegative integer. Cusick's Hamming weight conjecture states that, for all integers tgeq 0, the set of nonnegative integers n such that s(n+t)geq s(n) has asymptotic density strictly larger than 1/2. We are concerned with the block-additive function r returning the number of (overlapping) occurrences of the block 11 in the binary expansion of n. The main result of this paper is a central limit-type theorem for the difference r(n+t)-r(n): the corresponding probability function is uniformly close to a Gaussian, where the uniform error tends to 0 as the number of blocks of ones in the binary expansion of t tends to infty.

Systems based on artificial neural networks (ANNs) have achieved state-of-the-art results in many natural language processing tasks. Although ANNs do not require manually engineered features, ANNs have many hyperparameters to be optimized. The choice of hyperparameters significantly impacts models' performances. However, the ANN hyperparameters are typically chosen by manual, grid, or random search, which either requires expert experiences or is computationally expensive. Recent approaches based on Bayesian optimization using Gaussian processes (GPs) is a more systematic way to automatically pinpoint optimal or near-optimal machine learning hyperparameters. Using a previously published ANN model yielding state-of-the-art results for dialog act classification, we demonstrate that optimizing hyperparameters using GP further improves the results, and reduces the computational time by a factor of 4 compared to a random search. Therefore it is a useful technique for tuning ANN models to yield the best performances for natural language processing tasks.

We consider the problem of approximating a function from L^2 by an element of a given m-dimensional space V_m, associated with some feature map varphi, using evaluations of the function at random points x_1,dots,x_n. After recalling some results on optimal weighted least-squares using independent and identically distributed points, we consider weighted least-squares using projection determinantal point processes (DPP) or volume sampling. These distributions introduce dependence between the points that promotes diversity in the selected features varphi(x_i). We first provide a generalized version of volume-rescaled sampling yielding quasi-optimality results in expectation with a number of samples n = O(mlog(m)), that means that the expected L^2 error is bounded by a constant times the best approximation error in L^2. Also, further assuming that the function is in some normed vector space H continuously embedded in L^2, we further prove that the approximation is almost surely bounded by the best approximation error measured in the H-norm. This includes the cases of functions from L^infty or reproducing kernel Hilbert spaces. Finally, we present an alternative strategy consisting in using independent repetitions of projection DPP (or volume sampling), yielding similar error bounds as with i.i.d. or volume sampling, but in practice with a much lower number of samples. Numerical experiments illustrate the performance of the different strategies.

This work presents a fast and scalable algorithm for incremental learning of Gaussian mixture models. By performing rank-one updates on its precision matrices and determinants, its asymptotic time complexity is of NKD^2 for N data points, K Gaussian components and D dimensions. The resulting algorithm can be applied to high dimensional tasks, and this is confirmed by applying it to the classification datasets MNIST and CIFAR-10. Additionally, in order to show the algorithm's applicability to function approximation and control tasks, it is applied to three reinforcement learning tasks and its data-efficiency is evaluated.

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a varphi-divergence to an empirical distribution. However, the use of varphi-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

Random pruning is arguably the most naive way to attain sparsity in neural networks, but has been deemed uncompetitive by either post-training pruning or sparse training. In this paper, we focus on sparse training and highlight a perhaps counter-intuitive finding, that random pruning at initialization can be quite powerful for the sparse training of modern neural networks. Without any delicate pruning criteria or carefully pursued sparsity structures, we empirically demonstrate that sparsely training a randomly pruned network from scratch can match the performance of its dense equivalent. There are two key factors that contribute to this revival: (i) the network sizes matter: as the original dense networks grow wider and deeper, the performance of training a randomly pruned sparse network will quickly grow to matching that of its dense equivalent, even at high sparsity ratios; (ii) appropriate layer-wise sparsity ratios can be pre-chosen for sparse training, which shows to be another important performance booster. Simple as it looks, a randomly pruned subnetwork of Wide ResNet-50 can be sparsely trained to outperforming a dense Wide ResNet-50, on ImageNet. We also observed such randomly pruned networks outperform dense counterparts in other favorable aspects, such as out-of-distribution detection, uncertainty estimation, and adversarial robustness. Overall, our results strongly suggest there is larger-than-expected room for sparse training at scale, and the benefits of sparsity might be more universal beyond carefully designed pruning. Our source code can be found at https://github.com/VITA-Group/Random_Pruning.

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, including many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process using exact (as opposed to variational) analysis. We relate the theory to the existing continuous-state Gaussian diffusion as well as other approaches to discrete diffusion, and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce ``Blackout Diffusion'', which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10, Binarized MNIST, and CelebA datasets confirm the feasibility of our approach. Generalizing from specific (Gaussian) forward processes to discrete-state processes without a variational approximation sheds light on how to interpret diffusion models, which we discuss.

The distribution of the weights of modern deep neural networks (DNNs) - crucial for uncertainty quantification and robustness - is an eminently complex object due to its extremely high dimensionality. This paper proposes one of the first large-scale explorations of the posterior distribution of deep Bayesian Neural Networks (BNNs), expanding its study to real-world vision tasks and architectures. Specifically, we investigate the optimal approach for approximating the posterior, analyze the connection between posterior quality and uncertainty quantification, delve into the impact of modes on the posterior, and explore methods for visualizing the posterior. Moreover, we uncover weight-space symmetries as a critical aspect for understanding the posterior. To this extent, we develop an in-depth assessment of the impact of both permutation and scaling symmetries that tend to obfuscate the Bayesian posterior. While the first type of transformation is known for duplicating modes, we explore the relationship between the latter and L2 regularization, challenging previous misconceptions. Finally, to help the community improve our understanding of the Bayesian posterior, we will shortly release the first large-scale checkpoint dataset, including thousands of real-world models and our codes.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

Latent Gaussian process (GP) models are widely used in neuroscience to uncover hidden state evolutions from sequential observations, mainly in neural activity recordings. While latent GP models provide a principled and powerful solution in theory, the intractable posterior in non-conjugate settings necessitates approximate inference schemes, which may lack scalability. In this work, we propose cvHM, a general inference framework for latent GP models leveraging Hida-Mat\'ern kernels and conjugate computation variational inference (CVI). With cvHM, we are able to perform variational inference of latent neural trajectories with linear time complexity for arbitrary likelihoods. The reparameterization of stationary kernels using Hida-Mat\'ern GPs helps us connect the latent variable models that encode prior assumptions through dynamical systems to those that encode trajectory assumptions through GPs. In contrast to previous work, we use bidirectional information filtering, leading to a more concise implementation. Furthermore, we employ the Whittle approximate likelihood to achieve highly efficient hyperparameter learning.

In this paper, we focus on quantifying model stability as a function of random seed by investigating the effects of the induced randomness on model performance and the robustness of the model in general. We specifically perform a controlled study on the effect of random seeds on the behaviour of attention, gradient-based and surrogate model based (LIME) interpretations. Our analysis suggests that random seeds can adversely affect the consistency of models resulting in counterfactual interpretations. We propose a technique called Aggressive Stochastic Weight Averaging (ASWA)and an extension called Norm-filtered Aggressive Stochastic Weight Averaging (NASWA) which improves the stability of models over random seeds. With our ASWA and NASWA based optimization, we are able to improve the robustness of the original model, on average reducing the standard deviation of the model's performance by 72%.

This work builds upon previous efforts in online incremental learning, namely the Incremental Gaussian Mixture Network (IGMN). The IGMN is capable of learning from data streams in a single-pass by improving its model after analyzing each data point and discarding it thereafter. Nevertheless, it suffers from the scalability point-of-view, due to its asymptotic time complexity of Obigl(NKD^3bigr) for N data points, K Gaussian components and D dimensions, rendering it inadequate for high-dimensional data. In this paper, we manage to reduce this complexity to Obigl(NKD^2bigr) by deriving formulas for working directly with precision matrices instead of covariance matrices. The final result is a much faster and scalable algorithm which can be applied to high dimensional tasks. This is confirmed by applying the modified algorithm to high-dimensional classification datasets.

We show that taking the width and depth to infinity in a deep neural network with skip connections, when branches are scaled by 1/depth (the only nontrivial scaling), result in the same covariance structure no matter how that limit is taken. This explains why the standard infinite-width-then-depth approach provides practical insights even for networks with depth of the same order as width. We also demonstrate that the pre-activations, in this case, have Gaussian distributions which has direct applications in Bayesian deep learning. We conduct extensive simulations that show an excellent match with our theoretical findings.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

We study the problem of multi-task learning under user-level differential privacy, in which n users contribute data to m tasks, each involving a subset of users. One important aspect of the problem, that can significantly impact quality, is the distribution skew among tasks. Certain tasks may have much fewer data samples than others, making them more susceptible to the noise added for privacy. It is natural to ask whether algorithms can adapt to this skew to improve the overall utility. We give a systematic analysis of the problem, by studying how to optimally allocate a user's privacy budget among tasks. We propose a generic algorithm, based on an adaptive reweighting of the empirical loss, and show that when there is task distribution skew, this gives a quantifiable improvement of excess empirical risk. Experimental studies on recommendation problems that exhibit a long tail of small tasks, demonstrate that our methods significantly improve utility, achieving the state of the art on two standard benchmarks.

Tucker decomposition is a powerful tensor model to handle multi-aspect data. It demonstrates the low-rank property by decomposing the grid-structured data as interactions between a core tensor and a set of object representations (factors). A fundamental assumption of such decomposition is that there are finite objects in each aspect or mode, corresponding to discrete indexes of data entries. However, real-world data is often not naturally posed in this setting. For example, geographic data is represented as continuous indexes of latitude and longitude coordinates, and cannot fit tensor models directly. To generalize Tucker decomposition to such scenarios, we propose Functional Bayesian Tucker Decomposition (FunBaT). We treat the continuous-indexed data as the interaction between the Tucker core and a group of latent functions. We use Gaussian processes (GP) as functional priors to model the latent functions. Then, we convert each GP into a state-space prior by constructing an equivalent stochastic differential equation (SDE) to reduce computational cost. An efficient inference algorithm is developed for scalable posterior approximation based on advanced message-passing techniques. The advantage of our method is shown in both synthetic data and several real-world applications. We release the code of FunBaT at https://github.com/xuangu-fang/Functional-Bayesian-Tucker-Decomposition.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

Weighting methods in causal inference have been widely used to achieve a desirable level of covariate balancing. However, the existing weighting methods have desirable theoretical properties only when a certain model, either the propensity score or outcome regression model, is correctly specified. In addition, the corresponding estimators do not behave well for finite samples due to large variance even when the model is correctly specified. In this paper, we consider to use the integral probability metric (IPM), which is a metric between two probability measures, for covariate balancing. Optimal weights are determined so that weighted empirical distributions for the treated and control groups have the smallest IPM value for a given set of discriminators. We prove that the corresponding estimator can be consistent without correctly specifying any model (neither the propensity score nor the outcome regression model). In addition, we empirically show that our proposed method outperforms existing weighting methods with large margins for finite samples.

We consider the problem of estimating (diagonally dominant) M-matrices as precision matrices in Gaussian graphical models. These models exhibit intriguing properties, such as the existence of the maximum likelihood estimator with merely two observations for M-matrices lauritzen2019maximum,slawski2015estimation and even one observation for diagonally dominant M-matrices truell2021maximum. We propose an adaptive multiple-stage estimation method that refines the estimate by solving a weighted ell_1-regularized problem at each stage. Furthermore, we develop a unified framework based on the gradient projection method to solve the regularized problem, incorporating distinct projections to handle the constraints of M-matrices and diagonally dominant M-matrices. A theoretical analysis of the estimation error is provided. Our method outperforms state-of-the-art methods in precision matrix estimation and graph edge identification, as evidenced by synthetic and financial time-series data sets.

Motivated by the problem of fast processing of attention matrices, we study fast algorithms for computing matrix-vector products for asymmetric Gaussian Kernel matrices Kin R^{ntimes n}. K's columns are indexed by a set of n keys k_1,k_2ldots, k_nin R^d, rows by a set of n queries q_1,q_2,ldots,q_nin R^d , and its i,j entry is K_{ij} = e^{-|q_i-k_j|_2^2/2sigma^2} for some bandwidth parameter sigma>0. Given a vector xin R^n and error parameter epsilon>0, our task is to output a yin R^n such that |Kx-y|_2leq epsilon |x|_2 in time subquadratic in n and linear in d. Our algorithms rely on the following modelling assumption about the matrices K: the sum of the entries of K scales linearly in n, as opposed to worst case quadratic growth. We validate this assumption experimentally, for Gaussian kernel matrices encountered in various settings such as fast attention computation in LLMs. We obtain the first subquadratic-time algorithm that works under this assumption, for unrestricted vectors.

Understanding the parameter estimation of softmax gating Gaussian mixture of experts has remained a long-standing open problem in the literature. It is mainly due to three fundamental theoretical challenges associated with the softmax gating function: (i) the identifiability only up to the translation of parameters; (ii) the intrinsic interaction via partial differential equations between the softmax gating and the expert functions in the Gaussian density; (iii) the complex dependence between the numerator and denominator of the conditional density of softmax gating Gaussian mixture of experts. We resolve these challenges by proposing novel Voronoi loss functions among parameters and establishing the convergence rates of maximum likelihood estimator (MLE) for solving parameter estimation in these models. When the true number of experts is unknown and over-specified, our findings show a connection between the convergence rate of the MLE and a solvability problem of a system of polynomial equations.

Learning unnormalized statistical models (e.g., energy-based models) is computationally challenging due to the complexity of handling the partition function. To eschew this complexity, noise-contrastive estimation~(NCE) has been proposed by formulating the objective as the logistic loss of the real data and the artificial noise. However, as found in previous works, NCE may perform poorly in many tasks due to its flat loss landscape and slow convergence. In this paper, we study it a direct approach for optimizing the negative log-likelihood of unnormalized models from the perspective of compositional optimization. To tackle the partition function, a noise distribution is introduced such that the log partition function can be written as a compositional function whose inner function can be estimated with stochastic samples. Hence, the objective can be optimized by stochastic compositional optimization algorithms. Despite being a simple method, we demonstrate that it is more favorable than NCE by (1) establishing a fast convergence rate and quantifying its dependence on the noise distribution through the variance of stochastic estimators; (2) developing better results for one-dimensional Gaussian mean estimation by showing our objective has a much favorable loss landscape and hence our method enjoys faster convergence; (3) demonstrating better performance on multiple applications, including density estimation, out-of-distribution detection, and real image generation.

Random projection is a common technique for designing algorithms in a variety of areas, including information retrieval, compressive sensing and measuring of outlyingness. In this work, the original random projection outlyingness measure is modified and associated with a neural network to obtain an unsupervised anomaly detection method able to handle multimodal normality. Theoretical and experimental arguments are presented to justify the choice of the anomaly score estimator. The performance of the proposed neural network approach is comparable to a state-of-the-art anomaly detection method. Experiments conducted on the MNIST, Fashion-MNIST and CIFAR-10 datasets show the relevance of the proposed approach.

We propose a class of greedy algorithms for weighted sparse recovery by considering new loss function-based generalizations of Orthogonal Matching Pursuit (OMP). Given a (regularized) loss function, the proposed algorithms alternate the iterative construction of the signal support via greedy index selection and a signal update based on solving a local data-fitting problem restricted to the current support. We show that greedy selection rules associated with popular weighted sparsity-promoting loss functions admit explicitly computable and simple formulas. Specifically, we consider ell^0 - and ell^1 -based versions of the weighted LASSO (Least Absolute Shrinkage and Selection Operator), the Square-Root LASSO (SR-LASSO) and the Least Absolute Deviations LASSO (LAD-LASSO). Through numerical experiments on Gaussian compressive sensing and high-dimensional function approximation, we demonstrate the effectiveness of the proposed algorithms and empirically show that they inherit desirable characteristics from the corresponding loss functions, such as SR-LASSO's noise-blind optimal parameter tuning and LAD-LASSO's fault tolerance. In doing so, our study sheds new light on the connection between greedy sparse recovery and convex relaxation.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

This work presents a novel algorithm that integrates a data-efficient function approximator with reinforcement learning in continuous state spaces. An online and incremental algorithm capable of learning from a single pass through data, called Incremental Gaussian Mixture Network (IGMN), was employed as a sample-efficient function approximator for the joint state and Q-values space, all in a single model, resulting in a concise and data-efficient algorithm, i.e., a reinforcement learning algorithm that learns from very few interactions with the environment. Results are analyzed to explain the properties of the obtained algorithm, and it is observed that the use of the IGMN function approximator brings some important advantages to reinforcement learning in relation to conventional neural networks trained by gradient descent methods.

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.

Gaussian process upper confidence bound (GP-UCB) is a theoretically promising approach for black-box optimization; however, the confidence parameter beta is considerably large in the theorem and chosen heuristically in practice. Then, randomized GP-UCB (RGP-UCB) uses a randomized confidence parameter, which follows the Gamma distribution, to mitigate the impact of manually specifying beta. This study first generalizes the regret analysis of RGP-UCB to a wider class of distributions, including the Gamma distribution. Furthermore, we propose improved RGP-UCB (IRGP-UCB) based on a two-parameter exponential distribution, which achieves tighter Bayesian regret bounds. IRGP-UCB does not require an increase in the confidence parameter in terms of the number of iterations, which avoids over-exploration in the later iterations. Finally, we demonstrate the effectiveness of IRGP-UCB through extensive experiments.

A well-designed vectorized representation is crucial for the learning systems natively based on 3D Gaussian Splatting. While 3DGS enables efficient and explicit 3D reconstruction, its parameter-based representation remains hard to learn as features, especially for neural-network-based models. Directly feeding raw Gaussian parameters into learning frameworks fails to address the non-unique and heterogeneous nature of the Gaussian parameterization, yielding highly data-dependent models. This challenge motivates us to explore a more principled approach to represent 3D Gaussian Splatting in neural networks that preserves the underlying color and geometric structure while enforcing unique mapping and channel homogeneity. In this paper, we propose an embedding representation of 3DGS based on continuous submanifold fields that encapsulate the intrinsic information of Gaussian primitives, thereby benefiting the learning of 3DGS.

Recently, 3D Gaussian splatting (3D-GS) has achieved great success in reconstructing and rendering real-world scenes. To transfer the high rendering quality to generation tasks, a series of research works attempt to generate 3D-Gaussian assets from text. However, the generated assets have not achieved the same quality as those in reconstruction tasks. We observe that Gaussians tend to grow without control as the generation process may cause indeterminacy. Aiming at highly enhancing the generation quality, we propose a novel framework named GaussianDreamerPro. The main idea is to bind Gaussians to reasonable geometry, which evolves over the whole generation process. Along different stages of our framework, both the geometry and appearance can be enriched progressively. The final output asset is constructed with 3D Gaussians bound to mesh, which shows significantly enhanced details and quality compared with previous methods. Notably, the generated asset can also be seamlessly integrated into downstream manipulation pipelines, e.g. animation, composition, and simulation etc., greatly promoting its potential in wide applications. Demos are available at https://taoranyi.com/gaussiandreamerpro/.

Real-world large-scale datasets are both noisily labeled and class-imbalanced. The issues seriously hurt the generalization of trained models. It is hence significant to address the simultaneous incorrect labeling and class-imbalance, i.e., the problem of learning with noisy labels on long-tailed data. Previous works develop several methods for the problem. However, they always rely on strong assumptions that are invalid or hard to be checked in practice. In this paper, to handle the problem and address the limitations of prior works, we propose a representation calibration method RCAL. Specifically, RCAL works with the representations extracted by unsupervised contrastive learning. We assume that without incorrect labeling and class imbalance, the representations of instances in each class conform to a multivariate Gaussian distribution, which is much milder and easier to be checked. Based on the assumption, we recover underlying representation distributions from polluted ones resulting from mislabeled and class-imbalanced data. Additional data points are then sampled from the recovered distributions to help generalization. Moreover, during classifier training, representation learning takes advantage of representation robustness brought by contrastive learning, which further improves the classifier performance. We derive theoretical results to discuss the effectiveness of our representation calibration. Experiments on multiple benchmarks justify our claims and confirm the superiority of the proposed method.

Approximations to Gaussian processes based on inducing variables, combined with variational inference techniques, enable state-of-the-art sparse approaches to infer GPs at scale through mini batch-based learning. In this work, we address one limitation of sparse GPs, which is due to the challenge in dealing with a large number of inducing variables without imposing a special structure on the inducing inputs. In particular, we introduce a novel hierarchical prior, which imposes sparsity on the set of inducing variables. We treat our model variationally, and we experimentally show considerable computational gains compared to standard sparse GPs when sparsity on the inducing variables is realized considering the nearest inducing inputs of a random mini-batch of the data. We perform an extensive experimental validation that demonstrates the effectiveness of our approach compared to the state-of-the-art. Our approach enables the possibility to use sparse GPs using a large number of inducing points without incurring a prohibitive computational cost.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

Dictionary learning is a classic representation learning method that has been widely applied in signal processing and data analytics. In this paper, we investigate a family of ell_p-norm (p>2,p in N) maximization approaches for the complete dictionary learning problem from theoretical and algorithmic aspects. Specifically, we prove that the global maximizers of these formulations are very close to the true dictionary with high probability, even when Gaussian noise is present. Based on the generalized power method (GPM), an efficient algorithm is then developed for the ell_p-based formulations. We further show the efficacy of the developed algorithm: for the population GPM algorithm over the sphere constraint, it first quickly enters the neighborhood of a global maximizer, and then converges linearly in this region. Extensive experiments will demonstrate that the ell_p-based approaches enjoy a higher computational efficiency and better robustness than conventional approaches and p=3 performs the best.

We consider a number of graph kernels and proximity measures including commute time kernel, regularized Laplacian kernel, heat kernel, exponential diffusion kernel (also called "communicability"), etc., and the corresponding distances as applied to clustering nodes in random graphs and several well-known datasets. The model of generating random graphs involves edge probabilities for the pairs of nodes that belong to the same class or different predefined classes of nodes. It turns out that in most cases, logarithmic measures (i.e., measures resulting after taking logarithm of the proximities) perform better while distinguishing underlying classes than the "plain" measures. A comparison in terms of reject curves of inter-class and intra-class distances confirms this conclusion. A similar conclusion can be made for several well-known datasets. A possible origin of this effect is that most kernels have a multiplicative nature, while the nature of distances used in cluster algorithms is an additive one (cf. the triangle inequality). The logarithmic transformation is a tool to transform the first nature to the second one. Moreover, some distances corresponding to the logarithmic measures possess a meaningful cutpoint additivity property. In our experiments, the leader is usually the logarithmic Communicability measure. However, we indicate some more complicated cases in which other measures, typically, Communicability and plain Walk, can be the winners.

X-ray is widely applied for transmission imaging due to its stronger penetration than natural light. When rendering novel view X-ray projections, existing methods mainly based on NeRF suffer from long training time and slow inference speed. In this paper, we propose a 3D Gaussian splatting-based framework, namely X-Gaussian, for X-ray novel view synthesis. Firstly, we redesign a radiative Gaussian point cloud model inspired by the isotropic nature of X-ray imaging. Our model excludes the influence of view direction when learning to predict the radiation intensity of 3D points. Based on this model, we develop a Differentiable Radiative Rasterization (DRR) with CUDA implementation. Secondly, we customize an Angle-pose Cuboid Uniform Initialization (ACUI) strategy that directly uses the parameters of the X-ray scanner to compute the camera information and then uniformly samples point positions within a cuboid enclosing the scanned object. Experiments show that our X-Gaussian outperforms state-of-the-art methods by 6.5 dB while enjoying less than 15% training time and over 73x inference speed. The application on sparse-view CT reconstruction also reveals the practical values of our method. Code and models will be publicly available at https://github.com/caiyuanhao1998/X-Gaussian . A video demo of the training process visualization is at https://www.youtube.com/watch?v=gDVf_Ngeghg .

Recently, 3D Gaussian Splatting, as a novel 3D representation, has garnered attention for its fast rendering speed and high rendering quality. However, this comes with high memory consumption, e.g., a well-trained Gaussian field may utilize three million Gaussian primitives and over 700 MB of memory. We credit this high memory footprint to the lack of consideration for the relationship between primitives. In this paper, we propose a memory-efficient Gaussian field named SUNDAE with spectral pruning and neural compensation. On one hand, we construct a graph on the set of Gaussian primitives to model their relationship and design a spectral down-sampling module to prune out primitives while preserving desired signals. On the other hand, to compensate for the quality loss of pruning Gaussians, we exploit a lightweight neural network head to mix splatted features, which effectively compensates for quality losses while capturing the relationship between primitives in its weights. We demonstrate the performance of SUNDAE with extensive results. For example, SUNDAE can achieve 26.80 PSNR at 145 FPS using 104 MB memory while the vanilla Gaussian splatting algorithm achieves 25.60 PSNR at 160 FPS using 523 MB memory, on the Mip-NeRF360 dataset. Codes are publicly available at https://runyiyang.github.io/projects/SUNDAE/.

We study the problem of detecting the correlation between two Gaussian databases XinR^{ntimes d} and Y^{ntimes d}, each composed of n users with d features. This problem is relevant in the analysis of social media, computational biology, etc. We formulate this as a hypothesis testing problem: under the null hypothesis, these two databases are statistically independent. Under the alternative, however, there exists an unknown permutation sigma over the set of n users (or, row permutation), such that X is rho-correlated with Y^sigma, a permuted version of Y. We determine sharp thresholds at which optimal testing exhibits a phase transition, depending on the asymptotic regime of n and d. Specifically, we prove that if rho^2dto0, as dtoinfty, then weak detection (performing slightly better than random guessing) is statistically impossible, irrespectively of the value of n. This compliments the performance of a simple test that thresholds the sum all entries of X^TY. Furthermore, when d is fixed, we prove that strong detection (vanishing error probability) is impossible for any rho<rho^star, where rho^star is an explicit function of d, while weak detection is again impossible as long as rho^2dto0. These results close significant gaps in current recent related studies.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

We study the problem of privately estimating the parameters of d-dimensional Gaussian Mixture Models (GMMs) with k components. For this, we develop a technique to reduce the problem to its non-private counterpart. This allows us to privatize existing non-private algorithms in a blackbox manner, while incurring only a small overhead in the sample complexity and running time. As the main application of our framework, we develop an (varepsilon, delta)-differentially private algorithm to learn GMMs using the non-private algorithm of Moitra and Valiant [MV10] as a blackbox. Consequently, this gives the first sample complexity upper bound and first polynomial time algorithm for privately learning GMMs without any boundedness assumptions on the parameters. As part of our analysis, we prove a tight (up to a constant factor) lower bound on the total variation distance of high-dimensional Gaussians which can be of independent interest.

We propose two approaches to extend the notion of knowledge distillation to Gaussian Process Regression (GPR) and Gaussian Process Classification (GPC); data-centric and distribution-centric. The data-centric approach resembles most current distillation techniques for machine learning, and refits a model on deterministic predictions from the teacher, while the distribution-centric approach, re-uses the full probabilistic posterior for the next iteration. By analyzing the properties of these approaches, we show that the data-centric approach for GPR closely relates to known results for self-distillation of kernel ridge regression and that the distribution-centric approach for GPR corresponds to ordinary GPR with a very particular choice of hyperparameters. Furthermore, we demonstrate that the distribution-centric approach for GPC approximately corresponds to data duplication and a particular scaling of the covariance and that the data-centric approach for GPC requires redefining the model from a Binomial likelihood to a continuous Bernoulli likelihood to be well-specified. To the best of our knowledge, our proposed approaches are the first to formulate knowledge distillation specifically for Gaussian Process models.

Coordinate-based neural representations have shown significant promise as an alternative to discrete, array-based representations for complex low dimensional signals. However, optimizing a coordinate-based network from randomly initialized weights for each new signal is inefficient. We propose applying standard meta-learning algorithms to learn the initial weight parameters for these fully-connected networks based on the underlying class of signals being represented (e.g., images of faces or 3D models of chairs). Despite requiring only a minor change in implementation, using these learned initial weights enables faster convergence during optimization and can serve as a strong prior over the signal class being modeled, resulting in better generalization when only partial observations of a given signal are available. We explore these benefits across a variety of tasks, including representing 2D images, reconstructing CT scans, and recovering 3D shapes and scenes from 2D image observations.

Deep neural networks are usually initialized with random weights, with adequately selected initial variance to ensure stable signal propagation during training. However, selecting the appropriate variance becomes challenging especially as the number of layers grows. In this work, we replace random weight initialization with a fully deterministic initialization scheme, viz., ZerO, which initializes the weights of networks with only zeros and ones (up to a normalization factor), based on identity and Hadamard transforms. Through both theoretical and empirical studies, we demonstrate that ZerO is able to train networks without damaging their expressivity. Applying ZerO on ResNet achieves state-of-the-art performance on various datasets, including ImageNet, which suggests random weights may be unnecessary for network initialization. In addition, ZerO has many benefits, such as training ultra deep networks (without batch-normalization), exhibiting low-rank learning trajectories that result in low-rank and sparse solutions, and improving training reproducibility.

We propose a game-based formulation for learning dimensionality-reducing representations of feature vectors, when only a prior knowledge on future prediction tasks is available. In this game, the first player chooses a representation, and then the second player adversarially chooses a prediction task from a given class, representing the prior knowledge. The first player aims is to minimize, and the second player to maximize, the regret: The minimal prediction loss using the representation, compared to the same loss using the original features. For the canonical setting in which the representation, the response to predict and the predictors are all linear functions, and under the mean squared error loss function, we derive the theoretically optimal representation in pure strategies, which shows the effectiveness of the prior knowledge, and the optimal regret in mixed strategies, which shows the usefulness of randomizing the representation. For general representations and loss functions, we propose an efficient algorithm to optimize a randomized representation. The algorithm only requires the gradients of the loss function, and is based on incrementally adding a representation rule to a mixture of such rules.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

In this paper, we introduce a novel theoretical framework for multi-task regression, applying random matrix theory to provide precise performance estimations, under high-dimensional, non-Gaussian data distributions. We formulate a multi-task optimization problem as a regularization technique to enable single-task models to leverage multi-task learning information. We derive a closed-form solution for multi-task optimization in the context of linear models. Our analysis provides valuable insights by linking the multi-task learning performance to various model statistics such as raw data covariances, signal-generating hyperplanes, noise levels, as well as the size and number of datasets. We finally propose a consistent estimation of training and testing errors, thereby offering a robust foundation for hyperparameter optimization in multi-task regression scenarios. Experimental validations on both synthetic and real-world datasets in regression and multivariate time series forecasting demonstrate improvements on univariate models, incorporating our method into the training loss and thus leveraging multivariate information.

We study the effect of mini-batching on the loss landscape of deep neural networks using spiked, field-dependent random matrix theory. We demonstrate that the magnitude of the extremal values of the batch Hessian are larger than those of the empirical Hessian. We also derive similar results for the Generalised Gauss-Newton matrix approximation of the Hessian. As a consequence of our theorems we derive an analytical expressions for the maximal learning rates as a function of batch size, informing practical training regimens for both stochastic gradient descent (linear scaling) and adaptive algorithms, such as Adam (square root scaling), for smooth, non-convex deep neural networks. Whilst the linear scaling for stochastic gradient descent has been derived under more restrictive conditions, which we generalise, the square root scaling rule for adaptive optimisers is, to our knowledge, completely novel. %For stochastic second-order methods and adaptive methods, we derive that the minimal damping coefficient is proportional to the ratio of the learning rate to batch size. We validate our claims on the VGG/WideResNet architectures on the CIFAR-100 and ImageNet datasets. Based on our investigations of the sub-sampled Hessian we develop a stochastic Lanczos quadrature based on the fly learning rate and momentum learner, which avoids the need for expensive multiple evaluations for these key hyper-parameters and shows good preliminary results on the Pre-Residual Architecure for CIFAR-100.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

We study the problem of learning a neural sampler to generate samples from discrete state spaces where the target probability mass function piproptoe^{-U} is known up to a normalizing constant, which is an important task in fields such as statistical physics, machine learning, combinatorial optimization, etc. To better address this challenging task when the state space has a large cardinality and the distribution is multi-modal, we propose Masked Diffusion Neural Sampler (MDNS), a novel framework for training discrete neural samplers by aligning two path measures through a family of learning objectives, theoretically grounded in the stochastic optimal control of the continuous-time Markov chains. We validate the efficiency and scalability of MDNS through extensive experiments on various distributions with distinct statistical properties, where MDNS learns to accurately sample from the target distributions despite the extremely high problem dimensions and outperforms other learning-based baselines by a large margin. A comprehensive study of ablations and extensions is also provided to demonstrate the efficacy and potential of the proposed framework.

Machine learning models are often used to inform real world risk assessment tasks: predicting consumer default risk, predicting whether a person suffers from a serious illness, or predicting a person's risk to appear in court. Given multiple models that perform almost equally well for a prediction task, to what extent do predictions vary across these models? If predictions are relatively consistent for similar models, then the standard approach of choosing the model that optimizes a penalized loss suffices. But what if predictions vary significantly for similar models? In machine learning, this is referred to as predictive multiplicity i.e. the prevalence of conflicting predictions assigned by near-optimal competing models. In this paper, we present a framework for measuring predictive multiplicity in probabilistic classification (predicting the probability of a positive outcome). We introduce measures that capture the variation in risk estimates over the set of competing models, and develop optimization-based methods to compute these measures efficiently and reliably for convex empirical risk minimization problems. We demonstrate the incidence and prevalence of predictive multiplicity in real-world tasks. Further, we provide insight into how predictive multiplicity arises by analyzing the relationship between predictive multiplicity and data set characteristics (outliers, separability, and majority-minority structure). Our results emphasize the need to report predictive multiplicity more widely.

We propose a direct estimation method for R\'{e}nyi and f-divergence measures based on a new graph theoretical interpretation. Suppose that we are given two sample sets X and Y, respectively with N and M samples, where eta:=M/N is a constant value. Considering the k-nearest neighbor (k-NN) graph of Y in the joint data set (X,Y), we show that the average powered ratio of the number of X points to the number of Y points among all k-NN points is proportional to R\'{e}nyi divergence of X and Y densities. A similar method can also be used to estimate f-divergence measures. We derive bias and variance rates, and show that for the class of gamma-H\"{o}lder smooth functions, the estimator achieves the MSE rate of O(N^{-2gamma/(gamma+d)}). Furthermore, by using a weighted ensemble estimation technique, for density functions with continuous and bounded derivatives of up to the order d, and some extra conditions at the support set boundary, we derive an ensemble estimator that achieves the parametric MSE rate of O(1/N). Our estimators are more computationally tractable than other competing estimators, which makes them appealing in many practical applications.

The ability of an architecture to realize permutations is quite fundamental. For example, Large Language Models need to be able to correctly copy (and perhaps rearrange) parts of the input prompt into the output. Classical universal approximation theorems guarantee the existence of parameter configurations that solve this task but offer no insights into whether gradient-based algorithms can find them. In this paper, we address this gap by focusing on two-layer fully connected feed-forward neural networks and the task of learning permutations on nonzero binary inputs. We show that in the infinite width Neural Tangent Kernel (NTK) regime, an ensemble of such networks independently trained with gradient descent on only the k standard basis vectors out of 2^k - 1 possible inputs successfully learns any fixed permutation of length k with arbitrarily high probability. By analyzing the exact training dynamics, we prove that the network's output converges to a Gaussian process whose mean captures the ground truth permutation via sign-based features. We then demonstrate how averaging these runs (an "ensemble" method) and applying a simple rounding step yields an arbitrarily accurate prediction on any possible input unseen during training. Notably, the number of models needed to achieve exact learning with high probability (which we refer to as ensemble complexity) exhibits a linearithmic dependence on the input size k for a single test input and a quadratic dependence when considering all test inputs simultaneously.

Power transforms are popular parametric techniques for making data more Gaussian-like, and are widely used as preprocessing steps in statistical analysis and machine learning. However, we find that direct implementations of power transforms suffer from severe numerical instabilities, which can lead to incorrect results or even crashes. In this paper, we provide a comprehensive analysis of the sources of these instabilities and propose effective remedies. We further extend power transforms to the federated learning setting, addressing both numerical and distributional challenges that arise in this context. Experiments on real-world datasets demonstrate that our methods are both effective and robust, substantially improving stability compared to existing approaches.

The analysis of parametric and non-parametric uncertainties of very large dynamical systems requires the construction of a stochastic model of said system. Linear approaches relying on random matrix theory and principal componant analysis can be used when systems undergo low-frequency vibrations. In the case of fast dynamics and wave propagation, we investigate a random generator of boundary conditions for fast submodels by using machine learning. We show that the use of non-linear techniques in machine learning and data-driven methods is highly relevant. Physics-informed neural networks is a possible choice for a data-driven method to replace linear modal analysis. An architecture that support a random component is necessary for the construction of the stochastic model of the physical system for non-parametric uncertainties, since the goal is to learn the underlying probabilistic distribution of uncertainty in the data. Generative Adversarial Networks (GANs) are suited for such applications, where the Wasserstein-GAN with gradient penalty variant offers improved convergence results for our problem. The objective of our approach is to train a GAN on data from a finite element method code (Fenics) so as to extract stochastic boundary conditions for faster finite element predictions on a submodel. The submodel and the training data have both the same geometrical support. It is a zone of interest for uncertainty quantification and relevant to engineering purposes. In the exploitation phase, the framework can be viewed as a randomized and parametrized simulation generator on the submodel, which can be used as a Monte Carlo estimator.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

It has recently been conjectured that neural network solution sets reachable via stochastic gradient descent (SGD) are convex, considering permutation invariances (Entezari et al., 2022). This means that a linear path can connect two independent solutions with low loss, given the weights of one of the models are appropriately permuted. However, current methods to test this theory often require very wide networks to succeed. In this work, we conjecture that more generally, the SGD solution set is a "star domain" that contains a "star model" that is linearly connected to all the other solutions via paths with low loss values, modulo permutations. We propose the Starlight algorithm that finds a star model of a given learning task. We validate our claim by showing that this star model is linearly connected with other independently found solutions. As an additional benefit of our study, we demonstrate better uncertainty estimates on the Bayesian Model Averaging over the obtained star domain. Further, we demonstrate star models as potential substitutes for model ensembles. Our code is available at https://github.com/aktsonthalia/starlight.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

3D Gaussian Splatting is a new method for modeling and rendering 3D radiance fields that achieves much faster learning and rendering time compared to SOTA NeRF methods. However, it comes with a drawback in the much larger storage demand compared to NeRF methods since it needs to store the parameters for several 3D Gaussians. We notice that many Gaussians may share similar parameters, so we introduce a simple vector quantization method based on \kmeans algorithm to quantize the Gaussian parameters. Then, we store the small codebook along with the index of the code for each Gaussian. Moreover, we compress the indices further by sorting them and using a method similar to run-length encoding. We do extensive experiments on standard benchmarks as well as a new benchmark which is an order of magnitude larger than the standard benchmarks. We show that our simple yet effective method can reduce the storage cost for the original 3D Gaussian Splatting method by a factor of almost 20times with a very small drop in the quality of rendered images.

We consider the problem of linear estimation, and establish an extension of the Gauss-Markov theorem, in which the bias operator is allowed to be non-zero but bounded with respect to a matrix norm of Schatten type. We derive simple and explicit formulas for the optimal estimator in the cases of Nuclear and Spectral norms (with the Frobenius case recovering ridge regression). Additionally, we analytically derive the generalization error in multiple random matrix ensembles, and compare with Ridge regression. Finally, we conduct an extensive simulation study, in which we show that the cross-validated Nuclear and Spectral regressors can outperform Ridge in several circumstances.

Standard infinite-width limits of neural networks sacrifice the ability for intermediate layers to learn representations from data. Recent work (A theory of representation learning gives a deep generalisation of kernel methods, Yang et al. 2023) modified the Neural Network Gaussian Process (NNGP) limit of Bayesian neural networks so that representation learning is retained. Furthermore, they found that applying this modified limit to a deep Gaussian process gives a practical learning algorithm which they dubbed the deep kernel machine (DKM). However, they only considered the simplest possible setting: regression in small, fully connected networks with e.g. 10 input features. Here, we introduce convolutional deep kernel machines. This required us to develop a novel inter-domain inducing point approximation, as well as introducing and experimentally assessing a number of techniques not previously seen in DKMs, including analogues to batch normalisation, different likelihoods, and different types of top-layer. The resulting model trains in roughly 77 GPU hours, achieving around 99% test accuracy on MNIST, 72% on CIFAR-100, and 92.7% on CIFAR-10, which is SOTA for kernel methods.

Deep generative models are routinely used in generating samples from complex, high-dimensional distributions. Despite their apparent successes, their statistical properties are not well understood. A common assumption is that with enough training data and sufficiently large neural networks, deep generative model samples will have arbitrarily small errors in sampling from any continuous target distribution. We set up a unifying framework that debunks this belief. We demonstrate that broad classes of deep generative models, including variational autoencoders and generative adversarial networks, are not universal generators. Under the predominant case of Gaussian latent variables, these models can only generate concentrated samples that exhibit light tails. Using tools from concentration of measure and convex geometry, we give analogous results for more general log-concave and strongly log-concave latent variable distributions. We extend our results to diffusion models via a reduction argument. We use the Gromov--Levy inequality to give similar guarantees when the latent variables lie on manifolds with positive Ricci curvature. These results shed light on the limited capacity of common deep generative models to handle heavy tails. We illustrate the empirical relevance of our work with simulations and financial data.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

Mixture of experts (MoE) has a well-principled finite mixture model construction for prediction, allowing the gating network (mixture weights) to learn from the predictors (explanatory variables) together with the experts' network (mixture component densities). We investigate the estimation properties of MoEs in a high-dimensional setting, where the number of predictors is much larger than the sample size, for which the literature lacks computational and especially theoretical results. We consider the class of finite MoE models with softmax gating functions and Gaussian regression experts, and focus on the theoretical properties of their l_1-regularized estimation via the Lasso. We provide a lower bound on the regularization parameter of the Lasso penalty that ensures an l_1-oracle inequality is satisfied by the Lasso estimator according to the Kullback--Leibler loss. We further state an l_1-ball oracle inequality for the l_1-penalized maximum likelihood estimator from the model selection.

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.

Diffusion models are a class of probabilistic generative models that have been widely used as a prior for image processing tasks like text conditional generation and inpainting. We demonstrate that these models can be adapted to make predictions and provide uncertainty quantification for chaotic dynamical systems. In these applications, diffusion models can implicitly represent knowledge about outliers and extreme events; however, querying that knowledge through conditional sampling or measuring probabilities is surprisingly difficult. Existing methods for conditional sampling at inference time seek mainly to enforce the constraints, which is insufficient to match the statistics of the distribution or compute the probability of the chosen events. To achieve these ends, optimally one would use the conditional score function, but its computation is typically intractable. In this work, we develop a probabilistic approximation scheme for the conditional score function which provably converges to the true distribution as the noise level decreases. With this scheme we are able to sample conditionally on nonlinear userdefined events at inference time, and matches data statistics even when sampling from the tails of the distribution.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

Bayesian neural networks (BNNs) have been an important framework in the study of uncertainty quantification. Deterministic variational inference, one of the inference methods, utilizes moment propagation to compute the predictive distributions and objective functions. Unfortunately, deriving the moments requires computationally expensive Taylor expansion in nonlinear functions, such as a rectified linear unit (ReLU) or a sigmoid function. Therefore, a new nonlinear function that realizes faster moment propagation than conventional functions is required. In this paper, we propose a novel nonlinear function named moment propagating-Gaussian error linear unit (MP-GELU) that enables the fast derivation of first and second moments in BNNs. MP-GELU enables the analytical computation of moments by applying nonlinearity to the input statistics, thereby reducing the computationally expensive calculations required for nonlinear functions. In empirical experiments on regression tasks, we observed that the proposed MP-GELU provides higher prediction accuracy and better quality of uncertainty with faster execution than those of ReLU-based BNNs.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

We address the problem of finite-horizon control of a discrete-time linear system, where the initial state distribution follows a Gaussian mixture model, the terminal state must follow a specified Gaussian distribution, and the state and control inputs must obey chance constraints. We show that, throughout the time horizon, the state and control distributions are fully characterized by Gaussian mixtures. We then formulate the cost, distributional terminal constraint, and affine/2-norm chance constraints on the state and control, as convex functions of the decision variables. This is leveraged to formulate the chance-constrained path planning problem as a single convex optimization problem. A numerical example demonstrates the effectiveness of the proposed method.

Estimating physical properties for visual data is a crucial task in computer vision, graphics, and robotics, underpinning applications such as augmented reality, physical simulation, and robotic grasping. However, this area remains under-explored due to the inherent ambiguities in physical property estimation. To address these challenges, we introduce GaussianProperty, a training-free framework that assigns physical properties of materials to 3D Gaussians. Specifically, we integrate the segmentation capability of SAM with the recognition capability of GPT-4V(ision) to formulate a global-local physical property reasoning module for 2D images. Then we project the physical properties from multi-view 2D images to 3D Gaussians using a voting strategy. We demonstrate that 3D Gaussians with physical property annotations enable applications in physics-based dynamic simulation and robotic grasping. For physics-based dynamic simulation, we leverage the Material Point Method (MPM) for realistic dynamic simulation. For robot grasping, we develop a grasping force prediction strategy that estimates a safe force range required for object grasping based on the estimated physical properties. Extensive experiments on material segmentation, physics-based dynamic simulation, and robotic grasping validate the effectiveness of our proposed method, highlighting its crucial role in understanding physical properties from visual data. Online demo, code, more cases and annotated datasets are available on https://Gaussian-Property.github.io{this https URL}.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty lambda and the limiting subsample aspect ratio phi_s (the ratio of the feature size to the subsample size), we characterize contours in the (lambda, phi_s)-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

We study the problem of approximate sampling from non-log-concave distributions, e.g., Gaussian mixtures, which is often challenging even in low dimensions due to their multimodality. We focus on performing this task via Markov chain Monte Carlo (MCMC) methods derived from discretizations of the overdamped Langevin diffusions, which are commonly known as Langevin Monte Carlo algorithms. Furthermore, we are also interested in two nonsmooth cases for which a large class of proximal MCMC methods have been developed: (i) a nonsmooth prior is considered with a Gaussian mixture likelihood; (ii) a Laplacian mixture distribution. Such nonsmooth and non-log-concave sampling tasks arise from a wide range of applications to Bayesian inference and imaging inverse problems such as image deconvolution. We perform numerical simulations to compare the performance of most commonly used Langevin Monte Carlo algorithms.

When training large flexible models, practitioners often rely on grid search to select hyperparameters that control over-fitting. This grid search has several disadvantages: the search is computationally expensive, requires carving out a validation set that reduces the available data for training, and requires users to specify candidate values. In this paper, we propose an alternative: directly learning regularization hyperparameters on the full training set via the evidence lower bound ("ELBo") objective from variational methods. For deep neural networks with millions of parameters, we recommend a modified ELBo that upweights the influence of the data likelihood relative to the prior. Our proposed technique overcomes all three disadvantages of grid search. In a case study on transfer learning of image classifiers, we show how our method reduces the 88+ hour grid search of past work to under 3 hours while delivering comparable accuracy. We further demonstrate how our approach enables efficient yet accurate approximations of Gaussian processes with learnable length-scale kernels.

We develop a variant of the stochastic prox-linear method for minimizing the Conditional Value-at-Risk (CVaR) objective. CVaR is a risk measure focused on minimizing worst-case performance, defined as the average of the top quantile of the losses. In machine learning, such a risk measure is useful to train more robust models. Although the stochastic subgradient method (SGM) is a natural choice for minimizing the CVaR objective, we show that our stochastic prox-linear (SPL+) algorithm can better exploit the structure of the objective, while still providing a convenient closed form update. Our SPL+ method also adapts to the scaling of the loss function, which allows for easier tuning. We then specialize a general convergence theorem for SPL+ to our setting, and show that it allows for a wider selection of step sizes compared to SGM. We support this theoretical finding experimentally.

We study the sparse recovery problem with an underdetermined linear system characterized by a Kronecker-structured dictionary and a Kronecker-supported sparse vector. We cast this problem into the sparse Bayesian learning (SBL) framework and rely on the expectation-maximization method for a solution. To this end, we model the Kronecker-structured support with a hierarchical Gaussian prior distribution parameterized by a Kronecker-structured hyperparameter, leading to a non-convex optimization problem. The optimization problem is solved using the alternating minimization (AM) method and a singular value decomposition (SVD)-based method, resulting in two algorithms. Further, we analytically guarantee that the AM-based method converges to the stationary point of the SBL cost function. The SVD-based method, though it adopts approximations, is empirically shown to be more efficient and accurate. We then apply our algorithm to estimate the uplink wireless channel in an intelligent reflecting surface-aided MIMO system and extend the AM-based algorithm to address block sparsity in the channel. We also study the SBL cost to show that the minima of the cost function are achieved at sparse solutions and that incorporating the Kronecker structure reduces the number of local minima of the SBL cost function. Our numerical results demonstrate the effectiveness of our algorithms compared to the state-of-the-art.

We propose the Gaussian Error Linear Unit (GELU), a high-performing neural network activation function. The GELU activation function is xPhi(x), where Phi(x) the standard Gaussian cumulative distribution function. The GELU nonlinearity weights inputs by their value, rather than gates inputs by their sign as in ReLUs (x1_{x>0}). We perform an empirical evaluation of the GELU nonlinearity against the ReLU and ELU activations and find performance improvements across all considered computer vision, natural language processing, and speech tasks.

This article investigates signal estimation in wireless transmission (i.e., receive beamforming) from the perspective of statistical machine learning, where the transmit signals may be from an integrated sensing and communication system; that is, 1) signals may be not only discrete constellation points but also arbitrary complex values; 2) signals may be spatially correlated. Particular attention is paid to handling various uncertainties such as the uncertainty of the transmit signal covariance, the uncertainty of the channel matrix, the uncertainty of the channel noise covariance, the existence of channel impulse noises, and the limited sample size of pilots. To proceed, a distributionally robust machine learning framework that is insensitive to the above uncertainties is proposed, which reveals that channel estimation is not a necessary operation. For optimal linear estimation, the proposed framework includes several existing beamformers as special cases such as diagonal loading and eigenvalue thresholding. For optimal nonlinear estimation, estimators are limited in reproducing kernel Hilbert spaces and neural network function spaces, and corresponding uncertainty-aware solutions (e.g., kernelized diagonal loading) are derived. In addition, we prove that the ridge and kernel ridge regression methods in machine learning are distributionally robust against diagonal perturbation in feature covariance.

Weighted graphs are ubiquitous throughout biology, chemistry, and the social sciences, motivating the development of generative models for abstract weighted graph data using deep neural networks. However, most current deep generative models are either designed for unweighted graphs and are not easily extended to weighted topologies or incorporate edge weights without consideration of a joint distribution with topology. Furthermore, learning a distribution over weighted graphs must account for complex nonlocal dependencies between both the edges of the graph and corresponding weights of each edge. We develop an autoregressive model BiGG-E, a nontrivial extension of the BiGG model, that learns a joint distribution over weighted graphs while still exploiting sparsity to generate a weighted graph with n nodes and m edges in O((n + m)log n) time. Simulation studies and experiments on a variety of benchmark datasets demonstrate that BiGG-E best captures distributions over weighted graphs while remaining scalable and computationally efficient.

We propose a credit risk model for portfolios composed of green and brown loans, extending the ASRF framework via a two-factor copula structure. Systematic risk is modeled using potentially skewed distributions, allowing for asymmetric creditworthiness effects, while idiosyncratic risk remains Gaussian. Under a non-uniform exposure setting, we establish convergence in quadratic mean of the portfolio loss to a limit reflecting the distinct characteristics of the two loan segments. Numerical results confirm the theoretical findings and illustrate how value-at-risk is affected by portfolio granularity, default probabilities, factor loadings, and skewness. Our model accommodates differential sensitivity to systematic shocks and offers a tractable basis for further developments in credit risk modeling, including granularity adjustments, CDO pricing, and empirical analysis of green loan portfolios.

Sequential VAEs have been successfully considered for many high-dimensional time series modelling problems, with many variant models relying on discrete-time mechanisms such as recurrent neural networks (RNNs). On the other hand, continuous-time methods have recently gained attraction, especially in the context of irregularly-sampled time series, where they can better handle the data than discrete-time methods. One such class are Gaussian process variational autoencoders (GPVAEs), where the VAE prior is set as a Gaussian process (GP). However, a major limitation of GPVAEs is that it inherits the cubic computational cost as GPs, making it unattractive to practioners. In this work, we leverage the equivalent discrete state space representation of Markovian GPs to enable linear time GPVAE training via Kalman filtering and smoothing. We show on a variety of high-dimensional temporal and spatiotemporal tasks that our method performs favourably compared to existing approaches whilst being computationally highly scalable.

We study uncertainty quantification for partial differential equations subject to domain uncertainty. We parameterize the random domain using the model recently considered by Chernov and Le (2024) as well as Harbrecht, Schmidlin, and Schwab (2024) in which the input random field is assumed to belong to a Gevrey smoothness class. This approach has the advantage of being substantially more general than models which assume a particular parametric representation of the input random field such as a Karhunen-Loeve series expansion. We consider both the Poisson equation as well as the heat equation and design randomly shifted lattice quasi-Monte Carlo (QMC) cubature rules for the computation of the expected solution under domain uncertainty. We show that these QMC rules exhibit dimension-independent, essentially linear cubature convergence rates in this framework. In addition, we complete the error analysis by taking into account the approximation errors incurred by dimension truncation of the random input field and finite element discretization. Numerical experiments are presented to confirm the theoretical rates.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

In location estimation, we are given n samples from a known distribution f shifted by an unknown translation lambda, and want to estimate lambda as precisely as possible. Asymptotically, the maximum likelihood estimate achieves the Cram\'er-Rao bound of error mathcal N(0, 1{nmathcal I}), where mathcal I is the Fisher information of f. However, the n required for convergence depends on f, and may be arbitrarily large. We build on the theory using smoothed estimators to bound the error for finite n in terms of mathcal I_r, the Fisher information of the r-smoothed distribution. As n to infty, r to 0 at an explicit rate and this converges to the Cram\'er-Rao bound. We (1) improve the prior work for 1-dimensional f to converge for constant failure probability in addition to high probability, and (2) extend the theory to high-dimensional distributions. In the process, we prove a new bound on the norm of a high-dimensional random variable whose 1-dimensional projections are subgamma, which may be of independent interest.

For federated learning (FL) algorithms such as FedSAM, their generalization capability is crucial for real-word applications. In this paper, we revisit the generalization problem in FL and investigate the impact of data heterogeneity on FL generalization. We find that FedSAM usually performs worse than FedAvg in the case of highly heterogeneous data, and thus propose a novel and effective federated learning algorithm with Stochastic Weight Averaging (called FedSWA), which aims to find flatter minima in the setting of highly heterogeneous data. Moreover, we introduce a new momentum-based stochastic controlled weight averaging FL algorithm (FedMoSWA), which is designed to better align local and global models. Theoretically, we provide both convergence analysis and generalization bounds for FedSWA and FedMoSWA. We also prove that the optimization and generalization errors of FedMoSWA are smaller than those of their counterparts, including FedSAM and its variants. Empirically, experimental results on CIFAR10/100 and Tiny ImageNet demonstrate the superiority of the proposed algorithms compared to their counterparts. Open source code at: https://github.com/junkangLiu0/FedSWA.

Learning in weight spaces, where neural networks process the weights of other deep neural networks, has emerged as a promising research direction with applications in various fields, from analyzing and editing neural fields and implicit neural representations, to network pruning and quantization. Recent works designed architectures for effective learning in that space, which takes into account its unique, permutation-equivariant, structure. Unfortunately, so far these architectures suffer from severe overfitting and were shown to benefit from large datasets. This poses a significant challenge because generating data for this learning setup is laborious and time-consuming since each data sample is a full set of network weights that has to be trained. In this paper, we address this difficulty by investigating data augmentations for weight spaces, a set of techniques that enable generating new data examples on the fly without having to train additional input weight space elements. We first review several recently proposed data augmentation schemes %that were proposed recently and divide them into categories. We then introduce a novel augmentation scheme based on the Mixup method. We evaluate the performance of these techniques on existing benchmarks as well as new benchmarks we generate, which can be valuable for future studies.

In this paper, the causal bandit problem is investigated, in which the objective is to select an optimal sequence of interventions on nodes in a causal graph. It is assumed that the graph is governed by linear structural equations; it is further assumed that both the causal topology and the distribution of interventions are unknown. By exploiting the causal relationships between the nodes whose signals contribute to the reward, interventions are optimized. First, based on the difference between the two types of graph identification errors (false positives and negatives), a causal graph learning method is proposed, which strongly reduces sample complexity relative to the prior art by learning sub-graphs. Under the assumption of Gaussian exogenous inputs and minimum-mean squared error weight estimation, a new uncertainty bound tailored to the causal bandit problem is derived. This uncertainty bound drives an upper confidence bound based intervention selection to optimize the reward. To cope with non-stationary bandits, a sub-graph change detection mechanism is proposed, with high sample efficiency. Numerical results compare the new methodology to existing schemes and show a substantial performance improvement in both stationary and non-stationary settings. Compared to existing approaches, the proposed scheme takes 67% fewer samples to learn the causal structure and achieves an average reward gain of 85%.

Sequential learning paradigms pose challenges for gradient-based deep learning due to difficulties incorporating new data and retaining prior knowledge. While Gaussian processes elegantly tackle these problems, they struggle with scalability and handling rich inputs, such as images. To address these issues, we introduce a technique that converts neural networks from weight space to function space, through a dual parameterization. Our parameterization offers: (i) a way to scale function-space methods to large data sets via sparsification, (ii) retention of prior knowledge when access to past data is limited, and (iii) a mechanism to incorporate new data without retraining. Our experiments demonstrate that we can retain knowledge in continual learning and incorporate new data efficiently. We further show its strengths in uncertainty quantification and guiding exploration in model-based RL. Further information and code is available on the project website.

The concept class of low-degree polynomial threshold functions (PTFs) plays a fundamental role in machine learning. In this paper, we study PAC learning of K-sparse degree-d PTFs on R^n, where any such concept depends only on K out of n attributes of the input. Our main contribution is a new algorithm that runs in time ({nd}/{epsilon})^{O(d)} and under the Gaussian marginal distribution, PAC learns the class up to error rate epsilon with O(K^{4d}{epsilon^{2d}} cdot log^{5d} n) samples even when an eta leq O(epsilon^d) fraction of them are corrupted by the nasty noise of Bshouty et al. (2002), possibly the strongest corruption model. Prior to this work, attribute-efficient robust algorithms are established only for the special case of sparse homogeneous halfspaces. Our key ingredients are: 1) a structural result that translates the attribute sparsity to a sparsity pattern of the Chow vector under the basis of Hermite polynomials, and 2) a novel attribute-efficient robust Chow vector estimation algorithm which uses exclusively a restricted Frobenius norm to either certify a good approximation or to validate a sparsity-induced degree-2d polynomial as a filter to detect corrupted samples.

Real-world datasets follow an imbalanced distribution, which poses significant challenges in rare-category object detection. Recent studies tackle this problem by developing re-weighting and re-sampling methods, that utilise the class frequencies of the dataset. However, these techniques focus solely on the frequency statistics and ignore the distribution of the classes in image space, missing important information. In contrast to them, we propose FRActal CALibration (FRACAL): a novel post-calibration method for long-tailed object detection. FRACAL devises a logit adjustment method that utilises the fractal dimension to estimate how uniformly classes are distributed in image space. During inference, it uses the fractal dimension to inversely downweight the probabilities of uniformly spaced class predictions achieving balance in two axes: between frequent and rare categories, and between uniformly spaced and sparsely spaced classes. FRACAL is a post-processing method and it does not require any training, also it can be combined with many off-the-shelf models such as one-stage sigmoid detectors and two-stage instance segmentation models. FRACAL boosts the rare class performance by up to 8.6% and surpasses all previous methods on LVIS dataset, while showing good generalisation to other datasets such as COCO, V3Det and OpenImages. We provide the code at https://github.com/kostas1515/FRACAL.

In large scale machine learning, random sampling is a popular way to approximate datasets by a small representative subset of examples. In particular, sensitivity sampling is an intensely studied technique which provides provable guarantees on the quality of approximation, while reducing the number of examples to the product of the VC dimension d and the total sensitivity mathfrak S in remarkably general settings. However, guarantees going beyond this general bound of mathfrak S d are known in perhaps only one setting, for ell_2 subspace embeddings, despite intense study of sensitivity sampling in prior work. In this work, we show the first bounds for sensitivity sampling for ell_p subspace embeddings for pneq 2 that improve over the general mathfrak S d bound, achieving a bound of roughly mathfrak S^{2/p} for 1leq p<2 and mathfrak S^{2-2/p} for 2<p<infty. For 1leq p<2, we show that this bound is tight, in the sense that there exist matrices for which mathfrak S^{2/p} samples is necessary. Furthermore, our techniques yield further new results in the study of sampling algorithms, showing that the root leverage score sampling algorithm achieves a bound of roughly d for 1leq p<2, and that a combination of leverage score and sensitivity sampling achieves an improved bound of roughly d^{2/p}mathfrak S^{2-4/p} for 2<p<infty. Our sensitivity sampling results yield the best known sample complexity for a wide class of structured matrices that have small ell_p sensitivity.

In the real world, the frequency of occurrence of objects is naturally skewed forming long-tail class distributions, which results in poor performance on the statistically rare classes. A promising solution is to mine tail-class examples to balance the training dataset. However, mining tail-class examples is a very challenging task. For instance, most of the otherwise successful uncertainty-based mining approaches struggle due to distortion of class probabilities resulting from skewness in data. In this work, we propose an effective, yet simple, approach to overcome these challenges. Our framework enhances the subdued tail-class activations and, thereafter, uses a one-class data-centric approach to effectively identify tail-class examples. We carry out an exhaustive evaluation of our framework on three datasets spanning over two computer vision tasks. Substantial improvements in the minority-class mining and fine-tuned model's performance strongly corroborate the value of our proposed solution.

The acquisition of labels for supervised learning can be expensive. To improve the sample efficiency of neural network regression, we study active learning methods that adaptively select batches of unlabeled data for labeling. We present a framework for constructing such methods out of (network-dependent) base kernels, kernel transformations, and selection methods. Our framework encompasses many existing Bayesian methods based on Gaussian process approximations of neural networks as well as non-Bayesian methods. Additionally, we propose to replace the commonly used last-layer features with sketched finite-width neural tangent kernels and to combine them with a novel clustering method. To evaluate different methods, we introduce an open-source benchmark consisting of 15 large tabular regression data sets. Our proposed method outperforms the state-of-the-art on our benchmark, scales to large data sets, and works out-of-the-box without adjusting the network architecture or training code. We provide open-source code that includes efficient implementations of all kernels, kernel transformations, and selection methods, and can be used for reproducing our results.

A variety of recent papers discuss the application of Shapley values, a concept for explaining coalitional games, for feature attribution in machine learning. However, the correct way to connect a machine learning model to a coalitional game has been a source of controversy. The two main approaches that have been proposed differ in the way that they condition on known features, using either (1) an interventional or (2) an observational conditional expectation. While previous work has argued that one of the two approaches is preferable in general, we argue that the choice is application dependent. Furthermore, we argue that the choice comes down to whether it is desirable to be true to the model or true to the data. We use linear models to investigate this choice. After deriving an efficient method for calculating observational conditional expectation Shapley values for linear models, we investigate how correlation in simulated data impacts the convergence of observational conditional expectation Shapley values. Finally, we present two real data examples that we consider to be representative of possible use cases for feature attribution -- (1) credit risk modeling and (2) biological discovery. We show how a different choice of value function performs better in each scenario, and how possible attributions are impacted by modeling choices.

In this article, we introduce a novel normalization technique for neural network weight matrices, which we term weight conditioning. This approach aims to narrow the gap between the smallest and largest singular values of the weight matrices, resulting in better-conditioned matrices. The inspiration for this technique partially derives from numerical linear algebra, where well-conditioned matrices are known to facilitate stronger convergence results for iterative solvers. We provide a theoretical foundation demonstrating that our normalization technique smoothens the loss landscape, thereby enhancing convergence of stochastic gradient descent algorithms. Empirically, we validate our normalization across various neural network architectures, including Convolutional Neural Networks (CNNs), Vision Transformers (ViT), Neural Radiance Fields (NeRF), and 3D shape modeling. Our findings indicate that our normalization method is not only competitive but also outperforms existing weight normalization techniques from the literature.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Generative AI has matured to a point where large-scale models can generate text that seems indistinguishable from human-written text and remarkably photorealistic images. Automatically measuring how close the distribution of generated data is to the target real data distribution is a key step in diagnosing existing models and developing better models. We present MAUVE, a family of comparison measures between pairs of distributions such as those encountered in the generative modeling of text or images. These scores are statistical summaries of divergence frontiers capturing two types of errors in generative modeling. We explore four approaches to statistically estimate these scores: vector quantization, non-parametric estimation, classifier-based estimation, and parametric Gaussian approximations. We provide statistical bounds for the vector quantization approach. Empirically, we find that the proposed scores paired with a range of f-divergences and statistical estimation methods can quantify the gaps between the distributions of human-written text and those of modern neural language models by correlating with human judgments and identifying known properties of the generated texts. We conclude the paper by demonstrating its applications to other AI domains and discussing practical recommendations.