Designing JNK3 inhibitors under a 10,000-call budget

Find molecules that a JNK3 activity model scores highly, within 10,000 oracle calls.

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shoal File it in the catalog (shoal-catalog 0521c19bbd38) d59fa28 · 2 weeks ago History

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1	{
2	"domain": "chemistry-materials",
3	"topics": [
4	"molecular-design",
5	"drug-discovery"
6	],
7	"type": "design",
8	"benchmark": {
9	"task": "Maximise the jnk3 oracle within 10,000 calls",
10	"metric": {
11	"name": "AUC top-10 (10,000-call budget)",
12	"better": "higher"
13	},
14	"baseline": {
15	"name": "Best in the PMO paper (REINVENT)",
16	"score": 0.783
17	}
18	},
19	"source": {
20	"key": "pmo",
21	"name": "PMO (Practical Molecular Optimization)",
22	"url": "https://github.com/wenhao-gao/mol_opt",
23	"id": "jnk3",
24	"curator": "Wenhao Gao, Tianfan Fu, Jimeng Sun and Connor W. Coley",
25	"poser": "Wenhao Gao, Tianfan Fu, Jimeng Sun and Connor W. Coley",
26	"status": "open benchmark, accepting new methods",
27	"as_of": "2026-10-20",
28	"catalog": "0521c19bbd38"
29	}
30	}