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 AtomizationEnergyNode(name, parents, module_kwargs=None, **kwargs)

Bases: Energies, HAtomRegressor, ExpandParents, AutoKw, MultiNode

auto_module_class

alias of AtomizationEnergy

create_henergy_equivalent()

expansion0(net, vacuum_net, encoding, pdindexer, **kwargs)

Used for creation from parents with signature (Network, Network, Encoder, AtomIndexer)

expansion1(net, **kwargs)

Used for creation from parents with signature (Network)

auto_module_kwargs: Tuple[str] | Dict[str, str] | None = ('feature_sizes',)

input_names = ('hier_features', 'vac_features', 'encoding', 'system_index', 'n_systems')

main_output_name = 'mol_energy'

output_index_states = (<IdxType.Systems>, None, <IdxType.Systems>)

output_names = ('mol_energy', 'partial_energies', 'hierarchicality')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

class HBondNode(name, parents, 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 (Network), then apply expand0

2. If matching (Node), then apply expand1

3. If matching (Node, Node), then apply expand2

auto_module_class

alias of HBondSymmetric

expand0(net, *, purpose, **kwargs)

Used for creation from parents with signature (Network)

expand1(features, *, purpose, **kwargs)

Used for creation from parents with signature (Node)

expand2(features, pairfinder, **kwargs)

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

input_names = ('features', 'pair_first', 'pair_second', 'pair_dist')

main_output_name = 'bonds'

output_index_states = (<IdxType.Pairs>, <IdxType.Pairs>)

output_names = ('bonds', 'bond_hierarchality')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

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

Bases: Charges, HAtomRegressor, ExpandParents, AutoKw, 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

auto_module_class

alias of HCharge

expansion0(net, **kwargs)

Used for creation from parents with signature (Network)

input_names = ('hier_features',)

main_output_name = 'atom_charges'

output_index_states = (<IdxType.Atoms>, None, <IdxType.Atoms>)

output_names = ('atom_charges', 'partial_sums', 'charge_hierarchality')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

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

Bases: Energies, HAtomRegressor, ExpandParents, AutoKw, 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

auto_module_class

alias of HEnergy

expansion0(net, **kwargs)

Used for creation from parents with signature (Network)

auto_module_kwargs: Tuple[str] | Dict[str, str] | None = ('first_is_interacting', 'feature_sizes')

input_names = ('hier_features', 'system_index', 'n_systems')

main_output_name = 'mol_energy'

output_index_states = (<IdxType.Systems>, <IdxType.Atoms>, None, <IdxType.Systems>, <IdxType.Atoms>, <IdxType.Systems>, <IdxType.Scalar>)

output_names = ('mol_energy', 'atom_energies', 'energy_terms', 'hierarchicality', 'atom_hier', 'mol_hier', 'batch_hier')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>

class LocalChargeEnergy(name, parents, module_kwargs=None, **kwargs)

Bases: Energies, ExpandParents, AutoKw, HAtomRegressor, MultiNode, _DeprecatedNamesMixin

auto_module_class

alias of LocalChargeEnergy

expansion0(charge, network, **kwargs)

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

auto_module_kwargs: Tuple[str] | Dict[str, str] | None = ('first_is_interacting', 'feature_sizes')

input_names = ('charges', 'features', 'system_index', 'n_systems')

main_output_name = 'system_energies'

output_index_states = (<IdxType.Systems>, <IdxType.Atoms>)

output_names = ('system_energies', 'atom_energies')

parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>