- class HydroNet(root: str, name: Optional[str] = None, transform: Optional[Callable] = None, pre_transform: Optional[Callable] = None, num_workers: int = 8, clusters: Optional[Union[int, List[int]]] = None, use_processed: bool = True)
The HydroNet dataest from the “HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data” paper, consisting of 5 million water clusters held together by hydrogen bonding networks. This dataset provides atomic coordinates and total energy in kcal/mol for the cluster.
root (str) – Root directory where the dataset should be saved.
name (str, optional) – Name of the subset of the full dataset to use:
"small"uses 500k graphs sampled from the
"medium"uses 2.7m graphs with maximum size of 75 nodes. Mutually exclusive option with the clusters argument. (default
transform (callable, optional) – A function/transform that takes in an
torch_geometric.data.Dataobject and returns a transformed version. The data object will be transformed before every access. (default:
pre_transform (callable, optional) – A function/transform that takes in an
torch_geometric.data.Dataobject and returns a transformed version. The data object will be transformed before being saved to disk. (default:
num_workers (int) – Number of multiprocessing workers to use for pre-processing the dataset. (default