woongworks/qm9-ml-ready-preview
QM9 ML-Ready — 150-row preview 150 evenly spaced rows of the full 133,139-row ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking. QM9 (133,885 GDB-9 molecules, DFT B3LYP/6-31G(2df,p) properties) as one clean table: all 15 original properties, HOMO/LUMO/gap in eV, both SMILES, canonical SMILES, InChIKey, Murcko scaffold, random and scaffold splits, and a geometry-changed flag (our own check, not… See the full description on the dataset page: https://huggingface.co/datasets/woongworks/qm9-ml-ready-preview.
| Author / organization | woongworks |
|---|---|
| License (as declared) | cc-by-4.0 |
| Downloads | 0 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 19 October 2026 |
| Last updated at source | 19 October 2026 |
Recent changes
- 19 Oct 2026 Topics added task_categories:tabular-regression, chemistry, quantum-chemistry, qm9, dft, rdkit, molecular-property-prediction, smiles
- 19 Oct 2026 Description: none → QM9 ML-Ready — 150-row preview 150 evenly spaced rows of the full 133,139-row ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking. QM9 (133,885 GDB-9 molecul
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