xnn.gnn.featurizers#
Modules
Cartesian angular edge basis for the CACE potential (Cheng 2024). |
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Cutoff envelope of the GNN family: the NequIP/MACE polynomial. |
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Radial pieces of the equivariant GNN edge embedding. |
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Equivariant edge featurization for E(3) GNNs (NequIP / MACE / Allegro). |
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The 2D spherical Fourier-Bessel basis of DimeNet (Gasteiger et al., ICLR 2020). |