Loader

class graph_pes.data.loader.GraphDataLoader(dataset, batch_size=1, shuffle=False, **kwargs)

Bases: DataLoader

A helper class for merging AtomicGraph objects into a single batch, represented as another AtomicGraph containing disjoint subgraphs per structure (see to_batch()).

Parameters:

• dataset (GraphDataset | Sequence[AtomicGraph]) – The dataset to load.

• batch_size (int | None) – The batch size.

• shuffle (bool) – Whether to shuffle the dataset.

• **kwargs – Additional keyword arguments to pass to the underlying torch.utils.data.DataLoader.