torch_geometric.datasets.PCQM4Mv2
- class PCQM4Mv2(root: str, split: str = 'train', transform: Optional[Callable] = None, backend: str = 'sqlite')[source]
Bases:
OnDiskDataset
The PCQM4Mv2 dataset from the “OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs” paper.
PCQM4Mv2
is a quantum chemistry dataset originally curated under the PubChemQC project. The task is to predict the DFT-calculated HOMO-LUMO energy gap of molecules given their 2D molecular graphs.Note
This dataset uses the
OnDiskDataset
base class to load data dynamically from disk.- Parameters:
root (str) – Root directory where the dataset should be saved.
split (str, optional) – If
"train"
, loads the training dataset. If"val"
, loads the validation dataset. If"test"
, loads the test dataset. If"holdout"
, loads the holdout dataset. (default:"train"
)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
)backend (str) – The
Database
backend to use. (default:"sqlite"
)