torch_geometric.datasets.QM7b

class QM7b(root: str, transform: Optional[Callable] = None, pre_transform: Optional[Callable] = None, pre_filter: Optional[Callable] = None, force_reload: bool = False)[source]

Bases: InMemoryDataset

The QM7b dataset from the “MoleculeNet: A Benchmark for Molecular Machine Learning” paper, consisting of 7,211 molecules with 14 regression targets.

Parameters:

  • root (str) – Root directory where the dataset should be saved.

  • transform (callable, optional) – A function/transform that takes in an torch_geometric.data.Data object and returns a transformed version. The data object will be transformed before every access. (default: None)

  • pre_transform (callable, optional) – A function/transform that takes in an torch_geometric.data.Data object and returns a transformed version. The data object will be transformed before being saved to disk. (default: None)

  • pre_filter (callable, optional) – A function that takes in an torch_geometric.data.Data object and returns a boolean value, indicating whether the data object should be included in the final dataset. (default: None)

  • force_reload (bool, optional) – Whether to re-process the dataset. (default: False)

STATS:

#graphs

#nodes

#edges

#features

#tasks

7,211

~15.4

~245.0

0

14