Finding isomers of an awkward molecular formula

Generate molecules matching the formula C9H10N2O2PF2Cl within 10,000 oracle calls.

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

shoal committed 2 weeks ago 1 parent 701e17e commit 482842133cb8f88a1c10d87b6e25744ade0bf147

Showing 1 changed file with 29 additions and 0 deletions.

+29 −0 scienceslack.json added View file

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	1	+{
	2	+ "domain": "chemistry-materials",
	3	+ "topics": [
	4	+ "molecular-design"
	5	+ ],
	6	+ "type": "design",
	7	+ "benchmark": {
	8	+ "task": "Maximise the isomers_c9h10n2o2pf2cl 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 (SMILES GA)",
	15	+ "score": 0.86
	16	+ }
	17	+ },
	18	+ "source": {
	19	+ "key": "pmo",
	20	+ "name": "PMO (Practical Molecular Optimization)",
	21	+ "url": "https://github.com/wenhao-gao/mol_opt",
	22	+ "id": "isomers_c9h10n2o2pf2cl",
	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	+}