PoolAtomFeatures

class openff.nagl.nn.PoolAtomFeatures(*args, **kwargs)[source]

Bases: PoolingLayer

A convenience class for pooling the node feature vectors produced by a graph convolutional layer.

This class simply returns the features “h” from the graphs node data.

Methods

forward

Returns the pooled feature vector.

get_nvalues_per_molecule

Returns the number of values per molecule.

Attributes

n_feature_columns

training

forward(molecule: DGLMolecule | DGLMoleculeBatch) → Tensor[source]

Returns the pooled feature vector.

get_nvalues_per_molecule(molecule: DGLMolecule | DGLMoleculeBatch) → Iterable[int][source]

Returns the number of values per molecule.

n_feature_columns: ClassVar[int] = 1