NeurIPS 2025 "computational chemistry" Papers

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

Elena Zamaraeva, Christopher Collins, George Darling et al.

NeurIPS 2025posterarXiv:2506.04195
1
citations

UMA: A Family of Universal Models for Atoms

Brandon Wood, Misko Dzamba, Xiang Fu et al.

NeurIPS 2025spotlightarXiv:2506.23971
62
citations