targets module

Full Documentation for hippynn.graphs.nodes.targets module. Click here for a summary page.

Nodes for prediction of variables from network features.

class HBondNode(name, parents, module='auto', module_kwargs=None, **kwargs)

Bases: ExpandParents, AutoKw, MultiNode

Predict an pair-level scalar such as bond order from local features on both atoms

Note

This node has parent expansion, following these procedures.

1. If matching (_BaseNode), then apply expand0

2. If matching (_BaseNode, _BaseNode), then apply expand1

expand0(features, *, purpose, **kwargs)

Used for creation from parents with signature (_BaseNode)

expand1(features, pairfinder, **kwargs)

Used for creation from parents with signature (_BaseNode, _BaseNode)

class HChargeNode(name, parents, module='auto', module_kwargs=None, **kwargs)

Bases: Charges, HAtomRegressor, AutoKw, ExpandParents, MultiNode

Predict an atom-level scalar such as charge from local features.

Note

This node has parent expansion, following these procedures.

1. If matching (Network), then apply expansion0

expansion0(net, **kwargs)

Used for creation from parents with signature (Network)

class HEnergyNode(name, parents, first_is_interacting=False, module='auto', module_kwargs=None, **kwargs)

Bases: Energies, HAtomRegressor, AutoKw, ExpandParents, MultiNode

Predict a system-level scalar such as energy from a sum over local components.

Note

This node has parent expansion, following these procedures.

1. If matching (Network), then apply expansion0

expansion0(net, **kwargs)

Used for creation from parents with signature (Network)

class LocalChargeEnergy(name, parents, **kwargs)

Bases: Energies, ExpandParents, HAtomRegressor, MultiNode

expansion0(charge, network, **kwargs)

Used for creation from parents with signature (_BaseNode, Network)