espaloma.nn.readout.janossy

Classes

ExpCoefficients()

JanossyPooling(config, in_features[, ...])

Janossy pooling (arXiv:1811.01900) to average node representation for higher-order nodes.

JanossyPoolingImproper(config, in_features)

Janossy pooling (arXiv:1811.01900) to average node representation for improper torsions.

JanossyPoolingNonbonded(config, in_features)

Janossy pooling (arXiv:1811.01900) to average node representation for improper torsions.

JanossyPoolingWithSmirnoffImproper(config, ...)

Janossy pooling (arXiv:1811.01900) to average node representation for improper torsions.

LinearMixtureToOriginal()