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Retrosynthesis

Benchmarks

Dataset Name	SOTA Method	Metric
USPTO-50k Reaction type unknown (test)	RetroKNN	Top-1 Accuracy57.2	59	3mo ago
USPTO-50k Reaction type known (test)	NAG2G	Top-1 Accuracy67.2	50	3mo ago
USPTO-50K	GraphRetro	Top-1 Accuracy77.4	33	3mo ago
USPTO-50k Without Reaction Type	RxnNano-0.5B(AAM)	Top-1 Accuracy75.1	30	3mo ago
Mol-Instructions	BioT5+	Exact Match64.2	30	1mo ago
USPTO-50k With Reaction Type	RxnNano-0.5B(AAM)	Top-1 Accuracy75.7	18	3mo ago
USPTO-50K unknown reaction types (test)	GLN w/ DMP	Top-1 Accuracy54.2	17	3mo ago
USPTO-50K Reaction types given as prior (test)	GLN w/ DMP	Top-1 Accuracy66.5	17	3mo ago
HCMO-retro Single-constraint	LARC	SR72.9	14	1mo ago
HCMO-retro Multi-constraint	RFAS	Success Rate (SR)38.1	14	1mo ago
HCMO-retro All Constrained Tasks	RFAS	Success Rate (SR)48.6	14	1mo ago
SMolInstruct	Mol-LLM	Exact Match37.7	11	3mo ago
USPTO (test)	Retroformer-untyped	Exact Match0.536	11	3mo ago
Retrosynthesis	Qwen3-4B w SciDC	Validity100	8	1mo ago
Chemical Reaction	SOTA	EM0.47	8	3mo ago
USPTO Retrosynthesis 50K (test)	Pre-trained_T5	EM43.1	8	3mo ago
ORDerly Out-of-distribution	Mol-LLM	Exact Match73.8	8	3mo ago
Chemical Reaction-related Tasks (test)	BioT5+	Exact Match64.2	8	3mo ago
Mol-Instructions (test)	LLM-CRP	EM Score0.757	8	3mo ago
SMolInstruct	SciCore-Mol	RDK-FTS (%)63.7	7	12d ago
GDB17-1000 (test)	PDVN + RetroGraph	Solved Molecules Count371	7	3mo ago
ChEMBL-1000 (test)	PDVN + RetroGraph	Solved Target Molecules860	7	3mo ago
Chemical Domain mol2mol	RXN-retrosynthesis	Roundtrip Accuracy73.3	6	3mo ago
USPTO full	RxnNano-0.5B	Top-1 Accuracy62.1	5	3mo ago
USPTO-50k standard (test)	GRG	Coverage k=192.1	4	8d ago

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