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se3-equivariance

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en970 / Equ-GNN

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E(3)-equivariant GNNs for protein-ligand binding-affinity prediction (EGNN + e3nn tensor-product), with a machine-precision invariance test suite.

bioinformatics deep-learning cheminformatics structural-biology protein-structure computational-biology pytorch drug-discovery message-passing geometric-deep-learning graph-neural-networks pytorch-geometric binding-affinity protein-ligand egnn e3nn equivariant-neural-networks se3-equivariance molecular-machine-learning pdbbind
  • Updated Jul 16, 2026
  • Python

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