mlx_graphs.datasets.QM7bDataset

class mlx_graphs.datasets.QM7bDataset(base_dir: str | None = None)

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

Parameters:

base_dir (Optional[str]) – Directory where to store dataset files. Default is in the local directory .mlx_graphs_data/.

__init__(base_dir: str | None = None)

Methods

__init__([base_dir])
download()	Download the dataset at self.raw_path.
load()	Load the processed dataset
process()	Process the dataset and store data in self.data
save()	Save the processed dataset

Attributes

name	Name of the dataset
num_edge_classes	Returns the number of edge classes to predict.
num_edge_features	Returns the number of edge features.
num_graph_classes	Returns the number of graph classes to predict.
num_graph_features	Returns the number of graph features.
num_graphs	Returns the number of graphs in the dataset.
num_items	Returns the number of items in the dataset.
num_node_classes	Returns the number of node classes to predict.
num_node_features	Returns the number of node features.
processed_path	The path where raw files are stored.
raw_path	The path where raw files are stored.