Molecular Optimization

Benchmarks

Dataset Name	SOTA Method	Metric
Practical Molecular Optimization (PMO)	SEISMO	Sum AUC top-1021.17	37	1mo ago
Molecular Pharmacology Optimization	DrugR	Overall Optimization Score0.2712	13	1mo ago
JAK2 online	JOINT SELF-IMPROVEMENT	Hit Ratio62.317	8	1mo ago
BRAF online	JOINT SELF-IMPROVEMENT	Hit Ratio41.74	8	1mo ago
5HT1B online	JOINT SELF-IMPROVEMENT	Hit Ratio84.91	8	1mo ago
FA7 online	JOINT SELF-IMPROVEMENT	Hit Ratio28.667	8	1mo ago
PARP1 online	JOINT SELF-IMPROVEMENT	Hit Ratio69.403	8	1mo ago
Therapeutic Data Commons (TDC) top-10 performance	MolReAct	Amlodipine MPO Score0.486	7	9d ago
PMO-300	MOLLIBRA-L	Albuterol Similarity89	7	1mo ago
GuacaMol		Median Score 10.242	7	1mo ago
ZINC 250K	Twigs	Novel Hit Ratio (parp1)373.3	6	1mo ago
JAK2 (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio42.001	5	1mo ago
BRAF (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio2,163.7	5	1mo ago
5HT1B (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio76.94	5	1mo ago
FA7 (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio583.1	5	1mo ago
PARP1 (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio45.628	5	1mo ago
ALL-AMIDE	IPS-GRPO	Yield1,478,102	4	1mo ago
SYNTH	IPS-GRPO	Yield7,371,212	4	1mo ago
PMO benchmark	Genetic GFN-AL	AUC Top-113.997	4	1mo ago
PMO suite 13 tasks	SynGBO	Sum of top-10 AUC9.332	3	1mo ago

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