Equivariant graph neural networks (EGNNs) are becoming the geometric infrastructure of 3D molecular generation for AI‐aided drug discovery. By enforcing E(n), E(3), or SE(3) equivariance, they separate physical molecular structure from arbitrary coordinate‐frame conventions and ensure that predicted coordinates, deno...
Si-Liang Chen, Dai-Han Wang, Zhao-Ping Pan et al.· WIREs Computational Molecula...· 0 citations
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