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cs.LG2024
Relaxed Equivariant Graph Neural Networks
Elyssa Hofgard, Rui Wang, Robin Walters +1
3D Euclidean symmetry equivariant neural networks have demonstrated notable success in modeling complex physical systems. We introduce a framework for relaxed graph equivari…
physics.comp-ph2024★ 4 cited
A Recipe for Charge Density Prediction
Xiang Fu, Andrew Rosen, Kyle Bystrom +5
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in si…