QM7bDataset¶
-
class
dgl.data.
QM7bDataset
(raw_dir=None, force_reload=False, verbose=False, transform=None)[source]¶ Bases:
dgl.data.dgl_dataset.DGLDataset
QM7b dataset for graph property prediction (regression)
This dataset consists of 7,211 molecules with 14 regression targets. Nodes means atoms and edges means bonds. Edge data ‘h’ means the entry of Coulomb matrix.
Reference: http://quantum-machine.org/datasets/
Statistics:
Number of graphs: 7,211
Number of regression targets: 14
Average number of nodes: 15
Average number of edges: 245
Edge feature size: 1
- Parameters
raw_dir (str) – Raw file directory to download/contains the input data directory. Default: ~/.dgl/
force_reload (bool) – Whether to reload the dataset. Default: False
verbose (bool) – Whether to print out progress information. Default: True.
transform (callable, optional) – A transform that takes in a
DGLGraph
object and returns a transformed version. TheDGLGraph
object will be transformed before every access.
- Raises
UserWarning – If the raw data is changed in the remote server by the author.
Examples
>>> data = QM7bDataset() >>> data.num_tasks 14 >>> >>> # iterate over the dataset >>> for g, label in data: ... edge_feat = g.edata['h'] # get edge feature ... # your code here... ... >>>
-
__getitem__
(idx)[source]¶ Get graph and label by index
- Parameters
idx (int) – Item index
- Returns
- Return type
(
dgl.DGLGraph
, Tensor)