Molecular Optimization

Benchmarks

Dataset Name	SOTA Method	Metric
Practical Molecular Optimization (PMO)	SEISMO	Sum AUC top-1021.17	37	3mo ago
Molecular Pharmacology Optimization	DrugR	Overall Optimization Score0.2712	13	3mo ago
hERG withdrawn drugs	MolLingo	Improvement (%)5.37	8	6d ago
DILI TDC (test)	MolLingo	Improvement (%)18.451	8	6d ago
PMO-1k	FORGE	Aggregate Score (22 Tasks)12.42	8	22d ago
JAK2 online	JOINT SELF-IMPROVEMENT	Hit Ratio62.317	8	3mo ago
BRAF online	JOINT SELF-IMPROVEMENT	Hit Ratio41.74	8	3mo ago
5HT1B online	JOINT SELF-IMPROVEMENT	Hit Ratio84.91	8	3mo ago
FA7 online	JOINT SELF-IMPROVEMENT	Hit Ratio28.667	8	3mo ago
PARP1 online	JOINT SELF-IMPROVEMENT	Hit Ratio69.403	8	3mo ago
QED-DRD2 delta=0.6	FORGE	Success Rate (%)30.41	7	22d ago
QED-DRD2 delta=0.5	FORGE	Success Rate36.76	7	22d ago
QED-DRD2 delta=0.4	FORGE	Success Rate40	7	22d ago
Therapeutic Data Commons (TDC) top-10 performance	MolReAct	Amlodipine MPO Score0.486	7	1mo ago
PMO-300	MOLLIBRA-L	Albuterol Similarity89	7	3mo ago
GuacaMol		Median Score 10.242	7	3mo ago
C-MuMO Out-of-Domain (OOD)	GRPOMistral	SOR39.5	6	1mo ago
C-MuMO In-Domain (IND)	GRPOMistral	SOR48.9	6	1mo ago
ZINC 250K	Twigs	Novel Hit Ratio (parp1)373.3	6	3mo ago
JAK2 (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio42.001	5	3mo ago
BRAF (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio2,163.7	5	3mo ago
5HT1B (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio76.94	5	3mo ago
FA7 (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio583.1	5	3mo ago
PARP1 (offline)	JOINT SELF-IMPROVEMENT	Hit Ratio45.628	5	3mo ago
ALL-AMIDE	IPS-GRPO	Yield1,478,102	4	3mo ago

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