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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.
+29 −0 scienceslack.json 新增 查看文件
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| 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 | +} | |