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20182026
most citedOvercoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning

41 citations · 106 across the 22 of their papers we have counts for

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cs.CE2021★ 22 cited

SE(3) Equivariant Graph Neural Networks with Complete Local Frames

Weitao Du, He Zhang, Yuanqi Du +4

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate…