Daily Papers

The integration of molecule and language has garnered increasing attention in molecular science. Recent advancements in Language Models (LMs) have demonstrated potential for the comprehensive modeling of molecule and language. However, existing works exhibit notable limitations. Most existing works overlook the modeling of 3D information, which is crucial for understanding molecular structures and also functions. While some attempts have been made to leverage external structure encoding modules to inject the 3D molecular information into LMs, there exist obvious difficulties that hinder the integration of molecular structure and language text, such as modality alignment and separate tuning. To bridge this gap, we propose 3D-MolT5, a unified framework designed to model both 1D molecular sequence and 3D molecular structure. The key innovation lies in our methodology for mapping fine-grained 3D substructure representations (based on 3D molecular fingerprints) to a specialized 3D token vocabulary for 3D-MolT5. This 3D structure token vocabulary enables the seamless combination of 1D sequence and 3D structure representations in a tokenized format, allowing 3D-MolT5 to encode molecular sequence (SELFIES), molecular structure, and text sequences within a unified architecture. Alongside, we further introduce 1D and 3D joint pre-training to enhance the model's comprehension of these diverse modalities in a joint representation space and better generalize to various tasks for our foundation model. Through instruction tuning on multiple downstream datasets, our proposed 3D-MolT5 shows superior performance than existing methods in molecular property prediction, molecule captioning, and text-based molecule generation tasks. Our code will be available on GitHub soon.

Addressing the uncertainty and variability in the quality of 3D printed metals can further the wide spread use of this technology. Process mapping for new alloys is crucial for determining optimal process parameters that consistently produce acceptable printing quality. Process mapping is typically performed by conventional methods and is used for the design of experiments and ex situ characterization of printed parts. On the other hand, in situ approaches are limited because their observable features are limited and they require complex high-cost setups to obtain temperature measurements to boost accuracy. Our method relaxes these limitations by incorporating the temporal features of molten metal dynamics during laser-metal interactions using video vision transformers and high-speed imaging. Our approach can be used in existing commercial machines and can provide in situ process maps for efficient defect and variability quantification. The generalizability of the approach is demonstrated by performing cross-dataset evaluations on alloys with different compositions and intrinsic thermofluid properties.

We present a validation dataset of newly-collected kitchen-based egocentric videos, manually annotated with highly detailed and interconnected ground-truth labels covering: recipe steps, fine-grained actions, ingredients with nutritional values, moving objects, and audio annotations. Importantly, all annotations are grounded in 3D through digital twinning of the scene, fixtures, object locations, and primed with gaze. Footage is collected from unscripted recordings in diverse home environments, making HDEPIC the first dataset collected in-the-wild but with detailed annotations matching those in controlled lab environments. We show the potential of our highly-detailed annotations through a challenging VQA benchmark of 26K questions assessing the capability to recognise recipes, ingredients, nutrition, fine-grained actions, 3D perception, object motion, and gaze direction. The powerful long-context Gemini Pro only achieves 38.5% on this benchmark, showcasing its difficulty and highlighting shortcomings in current VLMs. We additionally assess action recognition, sound recognition, and long-term video-object segmentation on HD-EPIC. HD-EPIC is 41 hours of video in 9 kitchens with digital twins of 413 kitchen fixtures, capturing 69 recipes, 59K fine-grained actions, 51K audio events, 20K object movements and 37K object masks lifted to 3D. On average, we have 263 annotations per minute of our unscripted videos.