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most citedScalable Dielectric Tensor Predictions for Inorganic Materials using Equivariant Graph Neural Networks

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cs.LG2024

Molecule Graph Networks with Many-body Equivariant Interactions

Zetian Mao, Chuan-Shen Hu, Jiawen Li +5

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity…