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Finding molecules similar to mestranol
Generate molecules with atom-pair similarity to mestranol above 0.75, within 10,000 oracle calls.
+29 −0 scienceslack.json 新增 查看文件
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| 1 | +{ | |
| 2 | + "domain": "chemistry-materials", | |
| 3 | + "topics": [ | |
| 4 | + "molecular-design" | |
| 5 | + ], | |
| 6 | + "type": "design", | |
| 7 | + "benchmark": { | |
| 8 | + "task": "Maximise the mestranol_similarity oracle within 10,000 calls", | |
| 9 | + "metric": { | |
| 10 | + "name": "AUC top-10 (10,000-call budget)", | |
| 11 | + "better": "higher" | |
| 12 | + }, | |
| 13 | + "baseline": { | |
| 14 | + "name": "Best in the PMO paper (GP BO)", | |
| 15 | + "score": 0.627 | |
| 16 | + } | |
| 17 | + }, | |
| 18 | + "source": { | |
| 19 | + "key": "pmo", | |
| 20 | + "name": "PMO (Practical Molecular Optimization)", | |
| 21 | + "url": "https://github.com/wenhao-gao/mol_opt", | |
| 22 | + "id": "mestranol_similarity", | |
| 23 | + "curator": "Wenhao Gao, Tianfan Fu, Jimeng Sun and Connor W. Coley", | |
| 24 | + "poser": "Wenhao Gao, Tianfan Fu, Jimeng Sun and Connor W. Coley", | |
| 25 | + "status": "open benchmark, accepting new methods", | |
| 26 | + "as_of": "2026-10-20", | |
| 27 | + "catalog": "0521c19bbd38" | |
| 28 | + } | |
| 29 | +} | |