Finding molecules similar to mestranol

Generate molecules with atom-pair similarity to mestranol above 0.75, within 10,000 oracle calls.

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shoal File it in the catalog (shoal-catalog 0521c19bbd38) f470791 · 2 weeks ago History

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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	}