Retrosynthesis on USPTO-50k Reaction type unknown (test)
57.2Top-1 AccuracyRetroKNN
Evaluation results
| Method | Links | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| RetroKNNModel Type=Template-Based, SMILES augmentation=false2024.03 | 57.2 | 78.9 | 86.4 | 92.7 | — | — | — | — | — | — | — | — | — | — | |
| NAG2GMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 55.1 | 76.9 | 83.4 | 89.9 | — | — | — | — | — | — | — | — | — | — | |
| SemiRetroMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 54.9 | 75.3 | 80.4 | 84.1 | — | — | — | — | — | — | — | — | — | — | |
| MARSMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 54.6 | 76.4 | 83.3 | 88.5 | — | — | — | — | — | — | — | — | — | — | |
| RetroComposerMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 54.5 | 77.2 | 83.2 | 87.7 | — | — | — | — | — | — | — | — | — | — | |
| G2RetroMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 54.1 | 74.1 | 81.2 | 86.7 | — | — | — | — | — | — | — | — | — | — | |
| G2GTMethod Type=Template-Free, Supplementary datasets/inference techniques=true2023.09 | 54.1 | 69.9 | 74.5 | 77.7 | — | — | — | — | — | — | — | — | — | — | |
| GraphRETROCategory=Semi-TB (Semi-template-based)2020.07 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | — | — | — | — | — | |
| GraphRetroMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | — | — | — | — | — | |
| GraphRetroModel Type=Semi-Template-Based, SMILES augmentation=false2024.03 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | — | — | — | — | — | |
| Dual (Ours)Category=TF (Template-free)2020.07 | 53.6 | 70.7 | 74.6 | 77 | — | — | — | — | — | — | — | — | — | — | |
| DualTFMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 53.6 | 70.7 | 74.6 | 77 | — | — | — | — | — | — | — | — | — | — | |
| UAlignModel Type=Template-Free, SMILES augmentation=true2024.03 | 53.6 | 77.6 | 84.6 | 90.3 | — | — | — | — | — | — | — | — | — | — | |
| Aug. TransformerMethod Type=Template-Free, Supplementary datasets/inference techniques=true2023.09 | 53.5 | 69.4 | 81 | 85.7 | — | — | — | — | — | — | — | — | — | — | |
| LocalRetroModel Type=Template-Based, SMILES augmentation=false2024.03 | 53.4 | 77.5 | 85.9 | 92.4 | — | — | — | — | — | — | — | — | — | — | |
| RetroformerMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 53.2 | 71.1 | 76.6 | 82.1 | — | — | — | — | — | — | — | — | — | — | |
| RetroformerModel Type=Template-Free, SMILES augmentation=true2024.03 | 53.2 | 71.1 | 76.6 | 82.1 | — | — | — | — | — | — | — | — | — | — | |
| RetroDCVAEMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 53.1 | 68.1 | 71.6 | 74.3 | — | — | — | — | — | — | — | — | — | — | |
| Graph2SMILESMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 52.9 | 66.5 | 70 | 72.9 | — | — | — | — | — | — | — | — | — | — | |
| Graph2SMILESModel Type=Template-Free, SMILES augmentation=false2024.03 | 52.9 | 66.5 | 70 | 72.9 | — | — | — | — | — | — | — | — | — | — | |
| GLNCategory=TB (Template-based)2020.07 | 52.5 | 69 | 75.6 | 83.7 | — | — | — | — | — | — | — | — | — | — | |
| GLNMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 52.5 | 69 | 75.6 | 83.7 | — | — | — | — | — | — | — | — | — | — | |
| GLNModel Type=Template-Based, SMILES augmentation=false2024.03 | 52.5 | 69 | 75.6 | 83.7 | — | — | — | — | — | — | — | — | — | — | |
| RetroPrimeMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 51.4 | 70.8 | 74 | 76.1 | — | — | — | — | — | — | — | — | — | — | |
| RetroPrimeModel Type=Semi-Template-Based, SMILES augmentation=true2024.03 | 51.4 | 70.8 | 74 | 76.1 | — | — | — | — | — | — | — | — | — | — | |
| GTAMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 51.1 | 67.6 | 74.8 | 81.6 | — | — | — | — | — | — | — | — | — | — | |
| GTAModel Type=Template-Free, SMILES augmentation=true2024.03 | 51.1 | 67.6 | 74.8 | 81.6 | — | — | — | — | — | — | — | — | — | — | |
| RetroBridgeModel Type=Template-Free, SMILES augmentation=false2024.03 | 50.8 | 74.1 | 80.6 | 85.6 | — | — | — | — | — | — | — | — | — | — | |
| MHNreactMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 50.5 | 73.9 | 81 | 87.9 | — | — | — | — | — | — | — | — | — | — | |
| RetroXpertCategory=Semi-TB (Semi-template-based)2020.07 | 50.4 | 61.1 | 62.3 | 63.4 | — | — | — | — | — | — | — | — | — | — | |
| RetroXpertMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 50.4 | 61.1 | 62.3 | 63.4 | — | — | — | — | — | — | — | — | — | — | |
| RetroXpertModel Type=Semi-Template-Based, SMILES augmentation=true2024.03 | 50.4 | 61.1 | 62.3 | 63.4 | — | — | — | — | — | — | — | — | — | — | |
| G2GsCategory=Semi-TB (Semi-template-based)2020.07 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | — | — | — | — | — | |
| G2GMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | — | — | — | — | — | |
| G2GModel Type=Semi-Template-Based, SMILES augmentation=false2024.03 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | — | — | — | — | — | |
| Aug. TransformerMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 48.3 | — | 73.4 | 77.4 | — | — | — | — | — | — | — | — | — | — | |
| Aug. TransformerModel Type=Template-Free, SMILES augmentation=true, test augmentation=false2024.03 | 48.3 | — | 73.4 | 77.4 | — | — | — | — | — | — | — | — | — | — | |
| MEGANMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 48.1 | 70.7 | 78.4 | 86.1 | — | — | — | — | — | — | — | — | — | — | |
| MEGANModel Type=Template-Free, SMILES augmentation=false2024.03 | 48.1 | 70.7 | 78.4 | 86.1 | — | — | — | — | — | — | — | — | — | — | |
| G2GTMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 48 | 57 | 64 | 64.5 | — | — | — | — | — | — | — | — | — | — | |
| Tied TransformerMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 47.1 | 67.1 | 73.1 | 76.3 | — | — | — | — | — | — | — | — | — | — | |
| Tied TransformerModel Type=Template-Free, SMILES augmentation=false2024.03 | 47.1 | 67.1 | 73.1 | 76.3 | — | — | — | — | — | — | — | — | — | — | |
| DMP fusionPre-training=DMP2021.06 | 46.1 | 65.2 | 70.4 | 74.3 | — | — | — | — | 76.1 | 77.5 | — | — | — | — | |
| GETMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 44.9 | 58.8 | 62.4 | 65.9 | — | — | — | — | — | — | — | — | — | — | |
| NeuralSymCategory=TB (Template-based)2020.07 | 44.4 | 65.3 | 72.4 | 78.9 | — | — | — | — | — | — | — | — | — | — | |
| NeuralSymMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 44.4 | 65.3 | 72.4 | 78.9 | — | — | — | — | — | — | — | — | — | — | |
| NeuralSymModel Type=Template-Based, SMILES augmentation=false2024.03 | 44.4 | 65.3 | 72.4 | 78.9 | — | — | — | — | — | — | — | — | — | — | |
| ChemBERTa fusionPre-training=ChemBERTa2021.06 | 43.9 | 62.2 | 68 | 73.1 | — | — | — | — | 75.4 | 77 | — | — | — | — | |
| TransformerCategory=TF (Template-free)2020.07 | 43.7 | 60 | 65.2 | 68.7 | — | — | — | — | — | — | — | — | — | — | |
| SCROPMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 43.7 | 60 | 65.2 | 68.7 | — | — | — | — | — | — | — | — | — | — | |
| SCROPModel Type=Template-Free, SMILES augmentation=false2024.03 | 43.7 | 60 | 65.2 | 68.7 | — | — | — | — | — | — | — | — | — | — | |
| TransformerModel Type=Template-Free, SMILES augmentation=false2024.03 | 42.4 | 58.6 | 63.8 | 67.7 | — | — | — | — | — | — | — | — | — | — | |
| TransformerModel type=Standard Transformer2021.06 | 42.3 | 61.9 | 67.5 | 72.9 | — | — | — | — | 75.5 | 77.1 | — | — | — | — | |
| LV-TransformerMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 40.5 | 65.1 | 72.8 | 79.4 | — | — | — | — | — | — | — | — | — | — | |
| Pre-trained model as EncoderInitialization=Pre-trained2021.06 | 39.6 | 55.3 | 59.1 | 63.2 | — | — | — | — | 66 | 68.6 | — | — | — | — | |
| Liu's Seq2seqModel Type=Template-Free, SMILES augmentation=false2024.03 | 37.4 | 52.4 | 57 | 61.7 | — | — | — | — | — | — | — | — | — | — | |
| retrosimCategory=TB (Template-based)2020.07 | 37.3 | 54.7 | 63.3 | 74.1 | — | — | — | — | — | — | — | — | — | — | |
| RetroSimMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 37.3 | 54.7 | 63.3 | 74.1 | — | — | — | — | — | — | — | — | — | — | |
| RetroSimModel Type=Template-Based, SMILES augmentation=false2024.03 | 37.3 | 54.7 | 63.3 | 74.1 | — | — | — | — | — | — | — | — | — | — | |
| Aug. Transformer2023.09 | — | — | — | — | 58 | 73.4 | 84.8 | 89.1 | — | — | — | — | — | — | |
| EditRetroparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 60.8 | 80.6 | 86 | 90.3 | |
| G2Gparadigm=Semi-template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 48.9 | 67.6 | 72.5 | 75.5 | |
| G2Retroparadigm=Semi-template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 54.1 | 74.1 | 81.2 | 86.7 | |
| GLNparadigm=Template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 52.5 | 69 | 75.6 | 83.7 | |
| Graph2Editsparadigm=Semi-template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 55.1 | 77.3 | 83.4 | 89.4 | |
| Graph2SMILESparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 52.9 | 66.5 | 70 | 72.9 | |
| LocalRetroparadigm=Template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 53.4 | 77.5 | 85.9 | 92.4 | |
| MEGANparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 48.1 | 70.7 | 78.4 | 86.1 | |
| NAG2G2023.09 | — | — | — | — | 59.7 | 73.6 | 86.3 | 91.9 | — | — | — | — | — | — | |
| NAG2Gparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 55.1 | 76.9 | 83.4 | 89.9 | |
| NeuralSymparadigm=Template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 44.4 | 65.3 | 72.4 | 78.9 | |
| R-SMILESparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 56.3 | 79.2 | 86.2 | 91 | |
| RetroBridgeparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 50.8 | 74.1 | 80.6 | 85.6 | |
| RetroComposerparadigm=Template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 54.5 | 77.2 | 83.2 | 87.7 | |
| RetroDiTparadigm=Template-free, Reaction Center Source=Predicted2026.02 | — | — | — | — | — | — | — | — | — | — | 61.2 | 81.5 | 86.2 | 89.2 | |
| RetroDiTparadigm=Template-free, Reaction Center Source=Oracle2026.02 | — | — | — | — | — | — | — | — | — | — | 71.1 | 90.8 | 94.5 | 96 | |
| RetroPrimeparadigm=Semi-template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 51.4 | 70.8 | 74 | 76.1 | |
| RetroProdFlowparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 50 | 74.3 | 81.2 | 85.8 | |
| RetroSimparadigm=Template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 37.3 | 54.7 | 63.6 | 74.1 | |
| RetroSynFlowparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 60 | 77.9 | 82.7 | 85.3 | |
| RetroXpertparadigm=Semi-template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 50.4 | 61.1 | 62.3 | 63.4 | |
| RSGPTparadigm=LLM-based2026.02 | — | — | — | — | — | — | — | — | — | — | 63.4 | 84.2 | 89.2 | 93 | |
| RSGPTparadigm=LLM-based, scaling=x202026.02 | — | — | — | — | — | — | — | — | — | — | 77 | 90.9 | 94.3 | 96.7 | |
| SCROPparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 43.7 | 60 | 65.2 | 68.7 | |
| SemiRetroparadigm=Semi-template-based2026.02 | — | — | — | — | — | — | — | — | — | — | 54.9 | 75.3 | 80.4 | 84.1 | |
| Ualignparadigm=Template-free2026.02 | — | — | — | — | — | — | — | — | — | — | 52.9 | 68.2 | 72.5 | 76.4 |