deeperwin.model.PairwiseFeatures

class deeperwin.model.PairwiseFeatures(*args, **kwargs)

Bases: haiku._src.module.Module

__init__(config: deeperwin.configuration.InputFeatureConfig, physical_config: deeperwin.configuration.PhysicalConfig, pair_type: Literal['el_el', 'el_ion'], name=None)

Initializes the current module with the given name.

Subclasses should call this constructor before creating other modules or variables such that those modules are named correctly.

Parameters

name – An optional string name for the class. Must be a valid Python identifier. If name is not provided then the class name for the current instance is converted to lower_snake_case and used instead.

Methods

__init__(config, physical_config, pair_type)

Initializes the current module with the given name.

__call__(differences, dist)

Computes pairwise features based on particle distances.

Parameters

• differences (array) – Pairwise particle differences (i.e. 3 coordinates per pair)

• dist (array) – Pairwise particle distances

Returns

Pairwise distance features

Return type

array

_get_rbf_features(dist)

Computes radial basis features based on Gaussians with different means from pairwise distances. This can be interpreted as a special type of “one-hot-encoding” for the distance between two particles.

Parameters

dist (array) – Pairwise particle distances

Returns

Pairwise radial basis features

Return type

array