Upload README.qm9.md with huggingface_hub

README.qm9.md

@@ -0,0 +1,42 @@
+---
+language: []
+pretty_name: QM9
+config_name: qm9
+tags:
+  - graphs
+  - molecules
+  - chemistry
+task_categories:
+  - graph-regression
+homepage: https://pytorch-geometric.readthedocs.io/en/latest/_modules/torch_geometric/datasets/qm9.html#QM9
+---
+
+# qm9
+
+QM9 molecular graphs with 3D coordinates and 19 regression targets (MoleculeNet).
+
+## Splits
+
+| Split | File |
+| --- | --- |
+| train | `train.parquet` |
+| validation | `val.parquet` |
+| test | `test.parquet` |
+
+## Features
+
+- **mol_id**: int64 unique identifier per molecule
+- **x**: list[float32[11]], shape (num_nodes, 11), atom features from PyG QM9
+- **z**: list[int64], shape (num_nodes,), atomic numbers
+- **pos**: list[float32[3]], shape (num_nodes, 3), 3D coordinates in Angstrom
+- **edge_index**: int64[2, num_edges], COO adjacency
+- **edge_attr**: list[float32[4]], shape (num_edges, 4), bond features from PyG QM9
+- **smiles**: string canonical SMILES
+- **y**: list[float32], length 19, regression targets (converted units per PyG)
+
+## References
+
+- PyTorch Geometric QM9 implementation: `https://pytorch-geometric.readthedocs.io/en/latest/_modules/torch_geometric/datasets/qm9.html#QM9`
+- MoleculeNet paper: `https://arxiv.org/abs/1703.00564`
+
+