A tensor-channel equivariant GNN based on PaiNN propagates symmetric rank-2 tensor features during message passing and achieves lower full-tensor and anisotropic error than readout-only and MACE baselines on QM7-X geometries.
Advances in Neural information processing systems31(2018)
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Tensor Channel Equivariant Graph Neural Networks for Molecular Polarizability Prediction
A tensor-channel equivariant GNN based on PaiNN propagates symmetric rank-2 tensor features during message passing and achieves lower full-tensor and anisotropic error than readout-only and MACE baselines on QM7-X geometries.