Designing GSK3β inhibitors under a 10,000-call budget

Find molecules that a GSK3β activity model scores highly, within 10,000 oracle calls.

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File it in the catalog (shoal-catalog 0521c19bbd38)

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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 gsk3b 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": 0.865
	17	+ }
	18	+ },
	19	+ "source": {
	20	+ "key": "pmo",
	21	+ "name": "PMO (Practical Molecular Optimization)",
	22	+ "url": "https://github.com/wenhao-gao/mol_opt",
	23	+ "id": "gsk3b",
	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	+}