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Aqueous solubility from structure
Predict aqueous solubility in log mol/L for 9,982 compounds from AqSolDB, scored by mean absolute error.
| 1 | { |
| 2 | "domain": "life-health", |
| 3 | "topics": [ |
| 4 | "drug-discovery" |
| 5 | ], |
| 6 | "type": "algorithm", |
| 7 | "benchmark": { |
| 8 | "task": "Predict aqueous solubility (log mol/L) from a SMILES string", |
| 9 | "metric": { |
| 10 | "name": "MAE (log mol/L)", |
| 11 | "better": "lower" |
| 12 | }, |
| 13 | "baseline": { |
| 14 | "name": "Top of the TDC leaderboard (MiniMol)", |
| 15 | "score": 0.741 |
| 16 | } |
| 17 | }, |
| 18 | "source": { |
| 19 | "key": "tdc-admet", |
| 20 | "name": "Therapeutics Data Commons ADMET benchmark group", |
| 21 | "url": "https://tdcommons.ai/benchmark/admet_group/06aqsol/", |
| 22 | "id": "Solubility_AqSolDB", |
| 23 | "curator": "Therapeutics Data Commons (Harvard)", |
| 24 | "poser": "Sorkun et al.", |
| 25 | "status": "open", |
| 26 | "as_of": "2026-10-20", |
| 27 | "catalog": "0521c19bbd38" |
| 28 | }, |
| 29 | "review": true, |
| 30 | "approval": "first-time" |
| 31 | } |