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cond-mat.mtrl-sci2024
Crystal Hypergraph Convolutional Networks
Alexander J. Heilman, Weiyi Gong, Qimin Yan
Graph representations of solid state materials that encode only interatomic distance lack geometrical resolution, resulting in degenerate representations that may map distinct stru…
physics.comp-ph2024★ 3 cited
Equivariant Graph Neural Networks for Prediction of Tensor Material Properties of Crystals
Alex Heilman, Claire Schlesinger, Qimin Yan
Modern E(3)-Equivariant networks may be used to predict rotationally equivariant properties, including tensorial quantities. Three such quantities: the dielectric, piezoelectric, a…