Single-step Retrosynthesis on USPTO-50K (test)

54.3Top-1 Accuracy

Graph-Prior Augmented Transformers

Updated 1mo ago

Evaluation Results

Method
Graph-Prior Augmented Transformers 2025.12	54.3	78	85.2	91.1	-	-	-	-	-
GraphRetro 2025.12	53.7	68.3	72.2	75.5	-	-	-	-	-
R-SMILES 2025.12	53.6	75.8	81.3	84.6	-	-	-	-	-
Aug. Transformer 2025.12	53.5	-	81	85.7	-	-	-	-	-
LocalRetro 2025.12	53.4	77.5	85.9	92.4	-	-	-	-	-
Dual-TF 2025.12	53.3	69.7	73	75	-	-	-	-	-
GLN 2025.12	52.5	69	75.6	83.7	-	-	-	-	-
RetroPrime 2025.12	51.4	70.8	74	76.1	-	-	-	-	-
GTA 2025.12	51.1	67.6	74.8	81.6	-	-	-	-	-
RetroXpert 2025.12	50.4	61.1	62.3	63.4	-	-	-	-	-
R-SMILES 2025.12	49.1	68.4	75.8	82.2	-	-	-	-	-
G2Gs 2025.12	48.9	67.6	72.5	75.5	-	-	-	-	-
MEGAN 2025.12	48.1	70.7	78.4	86.1	-	-	-	-	-
Tied Transformer 2025.12	47.1	67.2	73.5	78.5	-	-	-	-	-
NeuralSym 2025.12	44.4	60.3	72.4	78.9	-	-	-	-	-
Transformer 2025.12	42	57	61.9	65.7	-	-	-	-	-
BiLSTM 2025.12	37.4	52.4	57	61.7	-	-	-	-	-
RetroSim 2025.12	37.3	54.7	63.3	74.1	-	-	-	-	-
GPT 5.1 2026.03	-	-	-	-	59	1.54	0.72	0.45	0.22
GPT 5.2 2026.03	-	-	-	-	52	2.04	1.01	0.63	0.32
Claude 4.5 Sonnet 2026.03	-	-	-	-	56	3.37	1.81	1.15	0.58
Claude 4.5 Opus 2026.03	-	-	-	-	44	3.31	1.62	1	0.5
DeepSeek 3.2 2026.03	-	-	-	-	55	1.14	0.46	0.27	0.14
Qwen3 8B 2026.03	-	-	-	-	55	0.04	0.03	0.02	0.01
Qwen3 14B 2026.03	-	-	-	-	54	0.1	0.03	0.02	0.01
ether0 2026.03	-	-	-	-	19	2.08	1.07	0.67	0.34
NatureLM 2026.03	-	-	-	-	20	3.99	1.85	1.14	0.57
RetroDFM-R 2026.03	-	-	-	-	8	4.35	1.56	0.94	0.47
LFM2-2.6B 2026.03	-	-	-	-	0	0	0	0	0
LFM2-2.6B-MMAI Gym 2026.03	-	-	-	-	90	2.9	1.63	1.06	0.54
LFM2-2.6B-MMAI Gym 2026.03	-	-	-	-	89	3.16	1.87	1.26	0.64
LFM2-2.6B-MMAI Gym 2026.03	-	-	-	-	72	2.46	1.44	0.95	0.48
LFM2-2.6B-MMAI Gym 2026.03	-	-	-	-	88	3.27	1.96	1.32	0.67