"computational chemistry" Papers

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How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension

Xinnan Dai, Haohao QU, Yifei Shen et al.

ICLR 2025posterarXiv:2410.05298
20
citations

MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures

Elena Zamaraeva, Christopher Collins, George Darling et al.

NeurIPS 2025posterarXiv:2506.04195
1
citations

REBIND: Enhancing Ground-state Molecular Conformation Prediction via Force-Based Graph Rewiring

Taewon Kim, Hyunjin Seo, Sungsoo Ahn et al.

ICLR 2025poster
2
citations

UMA: A Family of Universal Models for Atoms

Brandon Wood, Misko Dzamba, Xiang Fu et al.

NeurIPS 2025spotlightarXiv:2506.23971
62
citations