"materials design" Papers

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ECD: A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials

Pin Chen, Zexin Xu, Qing Mo et al.

ICLR 2025poster
3
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