woongworks/b3db-bbb-ml-ready-preview
B3DB Blood-Brain Barrier ML-Ready — 150-row preview 150 evenly spaced rows of the full 7,833-compound ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking. B3DB (theochem/B3DB, CC0) classification (BBB+/BBB-) and logBB regression files merged by InChIKey, with canonical SMILES, Murcko scaffold, random and scaffold splits (80/10/10, seed 42). Full pack (all rows, Morgan fingerprints, RDKit… See the full description on the dataset page: https://huggingface.co/datasets/woongworks/b3db-bbb-ml-ready-preview.
| Author / organization | woongworks |
|---|---|
| License (as declared) | cc0-1.0 |
| Downloads | 0 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 20 October 2026 |
| Last updated at source | 20 October 2026 |
Recent changes
- 20 Oct 2026 Description: none → B3DB Blood-Brain Barrier ML-Ready — 150-row preview 150 evenly spaced rows of the full 7,833-compound ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking. B3
- 20 Oct 2026 Topics added task_categories:tabular-classification, task_categories:tabular-regression, chemistry, cheminformatics, blood-brain-barrier, bbb, b3db, admet, drug-discovery, rdkit, molecular-property-prediction, smiles
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