Retrosynthesis on USPTO-50k Reaction type known (test)
67.2Top-1 AccuracyNAG2G
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| NAG2GMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 67.2 | 86.4 | 90.5 | 93.8 | |
| RetroKNNModel Type=Template-Based, SMILES augmentation=false2024.03 | 66.7 | 88.2 | 93.6 | 96.6 | |
| MARSMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 66.2 | 85.8 | 90.2 | 92.9 | |
| UAlignModel Type=Template-Free, SMILES augmentation=true2024.03 | 66.2 | 86.9 | 91.9 | 95.1 | |
| MARSMethod Type=Graph-based2022.09 | 66.2 | 85.8 | 90.2 | 92.9 | |
| RetroComposerMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 65.9 | 85.8 | 89.5 | 91.5 | |
| SemiRetroMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 65.8 | 85.7 | 89.8 | 92.8 | |
| Dual (Ours)Category=TF (Template-free)2020.07 | 65.7 | 81.9 | 84.7 | 85.9 | |
| DualTFMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 65.7 | 81.9 | 84.7 | 85.9 | |
| DualTFMethod Type=Sequence-based2022.09 | 65.7 | 81.9 | 84.7 | 85.9 | |
| RetroPrimeMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 64.8 | 81.6 | 85 | 86.9 | |
| RetroPrimeModel Type=Semi-Template-Based, SMILES augmentation=true2024.03 | 64.8 | 81.6 | 85 | 86.9 | |
| GLNCategory=TB (Template-based)2020.07 | 64.2 | 79.1 | 85.2 | 90 | |
| GLNMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 64.2 | 79.1 | 85.2 | 90 | |
| GLNModel Type=Template-Based, SMILES augmentation=false2024.03 | 64.2 | 79.1 | 85.2 | 90 | |
| GLNMethod Type=Template-based2022.09 | 64.2 | 79.1 | 85.2 | 90 | |
| RetroformerMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 64 | 82.5 | 86.7 | 90.2 | |
| RetroformerModel Type=Template-Free, SMILES augmentation=true2024.03 | 64 | 82.5 | 86.7 | 90.2 | |
| GraphRETROCategory=Semi-TB (Semi-template-based)2020.07 | 63.9 | 81.5 | 85.2 | 88.1 | |
| GraphRetroMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 63.9 | 81.5 | 85.2 | 88.1 | |
| LocalRetroModel Type=Template-Based, SMILES augmentation=false2024.03 | 63.9 | 86.8 | 92.4 | 96.3 | |
| GraphRetroModel Type=Semi-Template-Based, SMILES augmentation=false2024.03 | 63.9 | 81.5 | 85.2 | 88.1 | |
| GraphRetroMethod Type=Graph-based2022.09 | 63.9 | 81.5 | 85.2 | 88.1 | |
| G2RetroMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 63.6 | 83.6 | 88.4 | 91.5 | |
| RetroXpertCategory=Semi-TB (Semi-template-based)2020.07 | 62.1 | 75.8 | 78.5 | 80.9 | |
| RetroXpertMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 62.1 | 75.8 | 78.5 | 80.9 | |
| RetroXpertModel Type=Semi-Template-Based, SMILES augmentation=true2024.03 | 62.1 | 75.8 | 78.5 | 80.9 | |
| RetroXpertMethod Type=Graph-based2022.09 | 62.1 | 75.8 | 78.5 | 80.9 | |
| G2GsCategory=Semi-TB (Semi-template-based)2020.07 | 61 | 81.3 | 86 | 88.7 | |
| G2GMethod Type=Semi-Template-Based, Supplementary datasets/inference techniques=false2023.09 | 61 | 81.3 | 86 | 88.7 | |
| G2GModel Type=Semi-Template-Based, SMILES augmentation=false2024.03 | 61 | 81.3 | 86 | 88.7 | |
| G2GsMethod Type=Graph-based2022.09 | 61 | 81.3 | 86 | 88.7 | |
| MEGANMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 60.7 | 82 | 87.5 | 91.6 | |
| MEGANModel Type=Template-Free, SMILES augmentation=false2024.03 | 60.7 | 82 | 87.5 | 91.6 | |
| MEGANMethod Type=Graph-based2022.09 | 60.7 | 82 | 87.5 | 91.6 | |
| TransformerCategory=TF (Template-free)2020.07 | 59 | 74.8 | 78.1 | 81.1 | |
| SCROPMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 59 | 74.8 | 78.1 | 81.1 | |
| SCROPModel Type=Template-Free, SMILES augmentation=false2024.03 | 59 | 74.8 | 78.1 | 81.1 | |
| SCROPMethod Type=Sequence-based2022.09 | 59 | 74.8 | 78.1 | 81.1 | |
| GETMethod Type=Template-Free, Supplementary datasets/inference techniques=false2023.09 | 57.4 | 71.3 | 74.8 | 77.4 | |
| TransformerModel Type=Template-Free, SMILES augmentation=false2024.03 | 57.1 | 71.5 | 75 | 77.7 | |
| NeuralSymCategory=TB (Template-based)2020.07 | 55.3 | 76 | 81.4 | 85.1 | |
| NeuralSymMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 55.3 | 76 | 81.4 | 85.1 | |
| NeuralSymModel Type=Template-Based, SMILES augmentation=false2024.03 | 55.3 | 76 | 81.4 | 85.1 | |
| NeuralSymMethod Type=Template-based2022.09 | 55.3 | 76 | 81.4 | 85.1 | |
| retrosimCategory=TB (Template-based)2020.07 | 52.9 | 73.8 | 81.2 | 88.1 | |
| RetroSimMethod Type=Template-Based, Supplementary datasets/inference techniques=false2023.09 | 52.9 | 73.8 | 81.2 | 88.1 | |
| RetroSimModel Type=Template-Based, SMILES augmentation=false2024.03 | 52.9 | 73.8 | 81.2 | 88.1 | |
| RetroSimMethod Type=Template-based2022.09 | 52.9 | 73.8 | 81.2 | 88.1 | |
| LSTMCategory=TF (Template-free)2020.07 | 37.4 | 52.4 | 57 | 61.7 |