PyG Exporter

Module that defines the export of polyhex graphs to a PyGeometric Hetero Data object

class polyhex.objects.exporters.pyg_exporter.PyGExporter

Bases: object

PyGExporter class: interface between polyhex graphs and PyGeometric graphs

export_graph(graph: Graph)

Factory function to extract a graph

Parameters:: graph (Graph) – Graph object. It must have a name, a number of nodes n_nodes, and nodes, weights, node_to_index dicts.
Raises:: NotImplementedError – there is no unique way to export a graph. As polyhex aims to be modular, it will throw a NotImplementedError if a graph.name has no matching condition explicitely added here.
Returns:: A PyGeometric Data object (https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.data.Data.html)
Return type:: Data

export_graphs(graphs: Dict[str, Graph])

Exports a dict of Graphs

Parameters:: graphs (Dict[str, Graph]) – A dictionnary holding the graphs
Returns:: A PyGeometric HeteroData object (https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.data.HeteroData.html)
Return type:: HeteroData

template_exporter(graph: Graph, distance_kwd: str, record_y=False)

Template function to export a graph to PyG

Parameters:

graph (Graph) – Graph object. It must have nodes, weights and node_to_index dicts.
distance_kwd (str) – the string identifier of the distance function.
record_y (bool, optional) – Whether or not to record the spatial position of the nodes. As it is ambiguous for the edges, it is not a default parameter of the template. Defaults to False.

Returns:

Return type:

Data