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Equivariant Networks for Crystal Structures - NeurIPS In this paper, we address the problem of designing equivariant layers and use them for supervised learning on materials We focus on crystals, materials characterized by the ordered arrangement of their atoms in lattices
WanyuGroup AI-for-Crystal-Materials - GitHub Here we have collected papers with the theme of "AI for crystalline materials" that have appeared at top machine learning conferences and journals (ICML, ICLR, NeurIPS, AAAI, NPJ, NC, etc ) in recent years
[2211. 15420] Equivariant Networks for Crystal Structures However, materials are typically much more structured than molecules, which is a feature that these models do not leverage In this work, we introduce a class of models that are equivariant with respect to crystalline symmetry groups