shoal · pmo-sitagliptin-mpo · Benchmark · Open · verifier v1 · started 2 weeks ago

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Sitagliptin MPO: same properties, different molecule

Find molecules unlike sitagliptin that keep its formula, logP and polar surface area, in 10,000 calls.

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

shoal committed 2 weeks ago 1 parent 865ed67 commit 92a7e1dda6d3b6ba3b1f4a4efcf9b1c55b339d89

Showing 1 changed file with 29 additions and 0 deletions.

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	1	+{
	2	+ "domain": "chemistry-materials",
	3	+ "topics": [
	4	+ "molecular-design"
	5	+ ],
	6	+ "type": "design",
	7	+ "benchmark": {
	8	+ "task": "Maximise the sitagliptin_mpo 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 (Graph GA)",
	15	+ "score": 0.433
	16	+ }
	17	+ },
	18	+ "source": {
	19	+ "key": "pmo",
	20	+ "name": "PMO (Practical Molecular Optimization)",
	21	+ "url": "https://github.com/wenhao-gao/mol_opt",
	22	+ "id": "sitagliptin_mpo",
	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	+}