Dimenet operators#
Radial Basis Functions#
Computes the forward pass for Dimenet++ radial basis features. |
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Computes the backward pass for Dimenet++ radial basis features. |
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Computes the second-order backward pass for Dimenet++ radial basis features. |
Edge-to-Edge Aggregation#
Computes the forward pass for Dimenet++ interaction block aggregation layer. |
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Computes the backward pass for Dimenet++ interaction block aggregation layer. |
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Computes the second-order backward pass for Dimenet++ interaction block |
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Computes the second-order backward pass for Dimenet++ interaction block |