相关论文: MatFormBench: A Benchmarking Evaluation Framework …

We present MaterialFigBench, a benchmark dataset designed to evaluate the ability of multimodal large language models (LLMs) to solve university-level materials science problems that require accurate interpretation of figures. Unlike…

The Genomic Foundation Model (GFM) paradigm is expected to facilitate the extraction of generalizable representations from massive genomic data, thereby enabling their application across a spectrum of downstream applications. Despite…

We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning (MatSci ML) methods focused on solid-state materials with periodic crystal structures. Applying machine learning methods to solid-state materials…

Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have…

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

Deep generative models, particularly denoising diffusion models, have achieved remarkable success in high-fidelity generation of architected microstructures with desired properties and styles. Nevertheless, these recent methods typically…

In machine learning and molecular design, there exist two approaches: discriminative and generative. In the discriminative approach dubbed forward design, the goal is to map a set of features/molecules to their respective electronics…

This study investigates the current landscape and future directions of protein foundation model research. While recent advancements have transformed protein science and engineering, the field lacks a comprehensive benchmark for fair…

Disordered metamaterials are promising for programming physical properties across diverse applications, yet their inverse design remains challenging due to the non-intuitive structure-property relationships and large design spaces. Recent…

Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present…

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we…

Text-to-3D generation has achieved remarkable progress in recent years, yet evaluating these methods remains challenging for two reasons: i) Existing benchmarks lack fine-grained evaluation on different prompt categories and evaluation…

Counterfactual explanations are viewed as an effective way to explain machine learning predictions. This interest is reflected by a relatively young literature with already dozens of algorithms aiming to generate such explanations. These…

The rise of machine learning and additive manufacturing has enabled the design of architected materials with tailored properties that surpass those of natural materials. Inverse design offers a data-efficient alternative to trial-and-error…

We introduce a comprehensive framework for modeling single cell transcriptomic responses to perturbations, aimed at standardizing benchmarking in this rapidly evolving field. Our approach includes a modular and user-friendly model…

Benchmarking has been the cornerstone of progress in computer vision, natural language processing, and the broader deep learning domain, driving algorithmic innovation through standardized datasets and reproducible evaluation protocols. The…

Recent advances in de novo protein binder design have enabled increasing experimental validation, yet reported in silico metrics remain difficult to interpret or compare across studies due to non-standardized evaluation protocols. We…

Machine learning (ML) is emerging as a transformative tool for the design of architected materials, offering properties that far surpass those achievable through lab-based trial-and-error methods. However, a major challenge in current…

Foundation models (FMs) are catalyzing a transformative shift in materials science (MatSci) by enabling scalable, general-purpose, and multimodal AI systems for scientific discovery. Unlike traditional machine learning models, which are…