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README.qm9-smiles.md

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+---
+language: []
+pretty_name: QM9 (SMILES-only)
+config_name: qm9-smiles
+tags:
+  - molecules
+  - chemistry
+  - parquet
+task_categories:
+  - graph-regression
+homepage: https://pytorch-geometric.readthedocs.io/en/latest/_modules/torch_geometric/datasets/qm9.html#QM9
+---
+
+# qm9-smiles
+
+QM9 with canonical SMILES and 19 regression targets (no graph tensors).
+
+## Splits
+
+| Split | File |
+| --- | --- |
+| train | `train.parquet` |
+| validation | `val.parquet` |
+| test | `test.parquet` |
+
+## Features
+
+- **mol_id**: int64 unique identifier per molecule
+- **smiles**: string canonical SMILES
+- **target**: 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`
+
+