Single-step Retrosynthesis on USPTO-50K (test)
75.4Top-1 AccuracyConRetroBert (Transfer Frozen-TE FT)
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| ConRetroBert (Transfer Frozen-TE FT)Initialization=USPTO-Full Stage 2, Template Encoder=Frozen, Fine-tuned=true, Candidate budget |C|=642026.05 | 75.4 | 90.8 | 93.8 | 95.9 | — | — | — | — | — | |
| ConRetroBert Stage 2 EMA MidModel Stage=Stage 2, Configuration=EMA Mid2026.05 | 62.44 | 81.72 | 85.29 | 87.71 | — | — | — | — | — | |
| ConRetroBert Stage 2 Frozen-TEModel Stage=Stage 2, Configuration=Frozen-TE2026.05 | 61.28 | 77.93 | 82.51 | 85.74 | — | — | — | — | — | |
| EditRetroType=TF (template-free)2026.06 | 60.8 | 80.6 | 86 | 90.3 | — | — | — | — | — | |
| Retro SynFlowType=TF (template-free)2026.06 | 60 | 77.9 | 82.7 | 85.3 | — | — | — | — | — | |
| RetroChimeraType=TF (template-free)2026.06 | 59.6 | 82.8 | 89.2 | 94.2 | — | — | — | — | — | |
| RETROSPECT, structuralType=Ours, Reranker=LambdaMART, Feature set=structural, Candidate pool=~111 per product2026.06 | 59.4 | 82.02 | 87.51 | 93.06 | — | — | — | — | — | |
| R-SMILESType=TF (template-free)2026.06 | 56.3 | 79.2 | 86.2 | 91 | — | — | — | — | — | |
| Graph2EditsType=TF (template-free)2026.06 | 55.1 | 77.3 | 83.4 | 89.4 | — | — | — | — | — | |
| ChemAlign Transformer onlyType=Ours, Search=beam search alone2026.06 | 55 | 76.13 | 81.33 | 86.18 | — | — | — | — | — | |
| Graph-Prior Augmented TransformersMethod category=Template-free2025.12 | 54.3 | 78 | 85.2 | 91.1 | — | — | — | — | — | |
| G2RetroType=ST (semi-template)2026.06 | 54.1 | 74.1 | 81.2 | 86.7 | — | — | — | — | — | |
| GraphRetroMethod category=Semi-template2025.12 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | |
| GraphRetroType=ST (semi-template)2026.06 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | |
| R-SMILESMethod category=Template-free2025.12 | 53.6 | 75.8 | 81.3 | 84.6 | — | — | — | — | — | |
| Aug. TransformerMethod category=Template-free2025.12 | 53.5 | — | 81 | 85.7 | — | — | — | — | — | |
| LocalRetroMethod category=Template-based2025.12 | 53.4 | 77.5 | 85.9 | 92.4 | — | — | — | — | — | |
| LocalRetroType=TB (template-based)2026.06 | 53.4 | 77.5 | 85.9 | 92.4 | — | — | — | — | — | |
| Dual-TFMethod category=Template-free2025.12 | 53.3 | 69.7 | 73 | 75 | — | — | — | — | — | |
| GLNMethod category=Template-based2025.12 | 52.5 | 69 | 75.6 | 83.7 | — | — | — | — | — | |
| GLNType=TB (template-based)2026.06 | 52.5 | 74.7 | 81.2 | 87.9 | — | — | — | — | — | |
| RetroPrimeMethod category=Semi-template2025.12 | 51.4 | 70.8 | 74 | 76.1 | — | — | — | — | — | |
| GTAMethod category=Template-free2025.12 | 51.1 | 67.6 | 74.8 | 81.6 | — | — | — | — | — | |
| MHNreactVariant=published five-run mean2026.05 | 50.5 | 73.9 | 81 | 87.9 | — | — | — | — | — | |
| RetroXpertMethod category=Semi-template2025.12 | 50.4 | 61.1 | 62.3 | 63.4 | — | — | — | — | — | |
| R-SMILESMethod category=Semi-template2025.12 | 49.1 | 68.4 | 75.8 | 82.2 | — | — | — | — | — | |
| G2GsMethod category=Semi-template2025.12 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | |
| MEGANMethod category=Template-free2025.12 | 48.1 | 70.7 | 78.4 | 86.1 | — | — | — | — | — | |
| Tied TransformerMethod category=Template-free2025.12 | 47.1 | 67.2 | 73.5 | 78.5 | — | — | — | — | — | |
| NeuralSymMethod category=Template-based2025.12 | 44.4 | 60.3 | 72.4 | 78.9 | — | — | — | — | — | |
| TransformerMethod category=Template-free2025.12 | 42 | 57 | 61.9 | 65.7 | — | — | — | — | — | |
| BiLSTMMethod category=Template-free2025.12 | 37.4 | 52.4 | 57 | 61.7 | — | — | — | — | — | |
| RetroSimMethod category=Template-based2025.12 | 37.3 | 54.7 | 63.3 | 74.1 | — | — | — | — | — | |
| Claude 4.5 OpusTier=Proprietary LLMs2026.03 | — | — | — | — | 44 | 3.31 | 1.62 | 1 | 0.5 | |
| Claude 4.5 SonnetTier=Proprietary LLMs2026.03 | — | — | — | — | 56 | 3.37 | 1.81 | 1.15 | 0.58 | |
| DeepSeek 3.2Tier=Open-weight LLMs2026.03 | — | — | — | — | 55 | 1.14 | 0.46 | 0.27 | 0.14 | |
| ether0Tier=Open-weight Chemical Specialist Models2026.03 | — | — | — | — | 19 | 2.08 | 1.07 | 0.67 | 0.34 | |
| GPT 5.1Tier=Proprietary LLMs2026.03 | — | — | — | — | 59 | 1.54 | 0.72 | 0.45 | 0.22 | |
| GPT 5.2Tier=Proprietary LLMs2026.03 | — | — | — | — | 52 | 2.04 | 1.01 | 0.63 | 0.32 | |
| LFM2-2.6BTier=Liquid Foundation Models2026.03 | — | — | — | — | 0 | 0 | 0 | 0 | 0 | |
| LFM2-2.6B-MMAI GymType=MT, Reasoning=/no_think2026.03 | — | — | — | — | 90 | 2.9 | 1.63 | 1.06 | 0.54 | |
| LFM2-2.6B-MMAI GymType=MT, Reasoning=/think2026.03 | — | — | — | — | 89 | 3.16 | 1.87 | 1.26 | 0.64 | |
| LFM2-2.6B-MMAI GymType=ST, Reasoning=/no_think2026.03 | — | — | — | — | 72 | 2.46 | 1.44 | 0.95 | 0.48 | |
| LFM2-2.6B-MMAI GymType=ST, Reasoning=/think2026.03 | — | — | — | — | 88 | 3.27 | 1.96 | 1.32 | 0.67 | |
| NatureLMTier=Open-weight Chemical Specialist Models2026.03 | — | — | — | — | 20 | 3.99 | 1.85 | 1.14 | 0.57 | |
| Qwen3 14BTier=Open-weight LLMs2026.03 | — | — | — | — | 54 | 0.1 | 0.03 | 0.02 | 0.01 | |
| Qwen3 8BTier=Open-weight LLMs2026.03 | — | — | — | — | 55 | 0.04 | 0.03 | 0.02 | 0.01 | |
| RetroDFM-RTier=Open-weight Chemical Specialist Models2026.03 | — | — | — | — | 8 | 4.35 | 1.56 | 0.94 | 0.47 |