Retrosynthesis on USPTO-50K unknown reaction types (test)
54.2Top-1 AccuracyGLN w/ DMP
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| GLN w/ DMPPre-training=DMP2021.06 | 54.2 | 70.5 | 77.2 | 84.9 | 90 | 92.7 | |
| GLN w/ DMPFramework=GLN, Pre-training=DMP2021.06 | 54.2 | 70.5 | 77.2 | 84.9 | 90 | 92.7 | |
| GLN2021.06 | 52.6 | 68 | 75.1 | 83.1 | 88.5 | 92.1 | |
| GLN2021.06 | 52.5 | 69 | 75.6 | 83.7 | 89 | 92.4 | |
| GLNMethod Type=Template-based2020.03 | 52.5 | 69 | 75.6 | 83.7 | — | — | |
| GLN w/ DeeperGCNGNN architecture=DeeperGCN2021.06 | 52.1 | 68.8 | 76.1 | 84 | 89.2 | 92.4 | |
| GLN w/ DeeperGCNFramework=GLN, Backbone=DeeperGCN2021.06 | 52.1 | 68.8 | 76.1 | 81 | 89.2 | 92.4 | |
| G2GsMethod Type=Template-free2020.03 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | |
| DMP fusionPre-training=DMP2021.06 | 46.1 | 65.2 | 70.4 | 74.3 | 76.1 | 77.5 | |
| NeuralSym2021.06 | 44.4 | 65.3 | 72.4 | 78.9 | 82.2 | 83.1 | |
| NeuralsymMethod Type=Template-based2020.03 | 44.4 | 65.3 | 72.4 | 78.9 | — | — | |
| ChemBERTa fusionBase Model=ChemBERTa2021.06 | 43.9 | 62.2 | 68 | 73.1 | 75.4 | 77 | |
| Transformer2021.06 | 42.3 | 61.9 | 67.5 | 72.9 | 75.5 | 77.1 | |
| Pre-trained model as Encoder2021.06 | 39.6 | 55.3 | 59.1 | 63.2 | 66 | 68.6 | |
| TransformerMethod Type=Template-free2020.03 | 37.9 | 57.3 | 62.7 | — | — | — | |
| RetroSim2021.06 | 37.3 | 54.7 | 63.3 | 74.1 | 82 | 85.3 | |
| RetrosimMethod Type=Template-based2020.03 | 37.3 | 54.7 | 63.3 | 74.1 | — | — |