"materials science" Papers

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ChemAgent: Self-updating Memories in Large Language Models Improves Chemical Reasoning

Xiangru Tang, Tianyu Hu, Muyang Ye et al.

Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck

Shuai Zhang, Junfeng Fang, Xuqiang Li et al.

Omnipresent Yet Overlooked: Heat Kernels in Combinatorial Bayesian Optimization

Colin Doumont, Victor Picheny, Viacheslav (Slava) Borovitskiy et al.

NEURIPS 2025arXiv:2510.26633

UMA: A Family of Universal Models for Atoms

Brandon Wood, Misko Dzamba, Xiang Fu et al.

NEURIPS 2025spotlightarXiv:2506.23971

Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design

Leo Klarner, Tim G. J. Rudner, Garrett Morris et al.

ICML 2024arXiv:2407.11942

Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks

Haoyu Li, Shichang Zhang, Longwen Tang et al.

ICML 2024arXiv:2401.08627