Dimenet operators#

Radial Basis Functions#

dimenet.radial_basis_fwd

Computes the forward pass for Dimenet++ radial basis features.

dimenet.radial_basis_bwd

Computes the backward pass for Dimenet++ radial basis features.

dimenet.radial_basis_bwd_bwd

Computes the second-order backward pass for Dimenet++ radial basis features.

Edge-to-Edge Aggregation#

dimenet.agg_edge_to_edge_fwd

Computes the forward pass for Dimenet++ interaction block aggregation layer.

dimenet.agg_edge_to_edge_bwd

Computes the backward pass for Dimenet++ interaction block aggregation layer.

dimenet.agg_edge_to_edge_bwd2_grad

Computes the second-order backward pass for Dimenet++ interaction block

dimenet.agg_edge_to_edge_bwd2_main

Computes the second-order backward pass for Dimenet++ interaction block