Retrosynthesis on USPTO-50K
77.4Top-1 AccuracyGraphRetro
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GraphRetroReaction Class=known2022.02 | 77.4 | 94.2 | 97.6 | — | — | — | — | — | 89.6 | |
| GraphRetroReaction Class=unknown2022.02 | 75.6 | 92.9 | 96.3 | — | — | — | — | — | 87.7 | |
| SemiRetroReaction Class=known2022.02 | 74.7 | 93.6 | 96.3 | — | — | — | — | — | 88.9 | |
| SemiRetroReaction Class=unknown2022.02 | 73.1 | 92.6 | 96 | — | — | — | — | — | 87.6 | |
| G2GReaction Class=known2022.02 | 66.8 | 87.2 | 91.5 | — | — | — | — | — | — | |
| RetroComposerMethod Category=Template-based2021.12 | 65.9 | 85.8 | 89.5 | 91.5 | — | — | — | — | — | |
| Dual modelMethod Category=Template-free2021.12 | 65.7 | 81.9 | 84.7 | 85.9 | — | — | — | — | — | |
| RetroPrimeMethod Category=Template-free2021.12 | 64.8 | 81.6 | 85 | 86.9 | — | — | — | — | — | |
| RSM onlyMethod Category=Template-based2021.12 | 64.3 | 84.8 | 88.9 | 91.4 | — | — | — | — | — | |
| GLNMethod Category=Template-based2021.12 | 64.2 | 79.1 | 85.2 | 90 | — | — | — | — | — | |
| GraphRetroMethod Category=Template-free2021.12 | 63.9 | 81.5 | 85.2 | 88.1 | — | — | — | — | — | |
| RetroXpert*Method Category=Template-free2021.12 | 62.1 | 75.8 | 78.5 | 80.9 | — | — | — | — | — | |
| G2GReaction Class=unknown2022.02 | 61.1 | 81.5 | 86.7 | — | — | — | — | — | — | |
| G2GsMethod Category=Template-free2021.12 | 61 | 81.3 | 86 | 88.7 | — | — | — | — | — | |
| TCM onlyMethod Category=Template-based2021.12 | 60.9 | 82.3 | 87.5 | 90.9 | — | — | — | — | — | |
| MEGANMethod Category=Template-free2021.12 | 60.7 | 82 | 87.5 | 91.6 | — | — | — | — | — | |
| SCROPMethod Category=Template-free2021.12 | 59 | 74.8 | 78.1 | 81.1 | — | — | — | — | — | |
| NeuralSymMethod Category=Template-based2021.12 | 55.3 | 76 | 81.4 | 85.1 | — | — | — | — | — | |
| RetroComposerMethod Category=Template-based2021.12 | 54.5 | 77.2 | 83.2 | 87.7 | — | — | — | — | — | |
| GraphRetroMethod Category=Template-free2021.12 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | |
| Dual modelMethod Category=Template-free2021.12 | 53.6 | 70.7 | 74.6 | 77 | — | — | — | — | — | |
| ATMethod Category=Template-free2021.12 | 53.5 | — | 81 | 85.7 | — | — | — | — | — | |
| RetroSimMethod Category=Template-based2021.12 | 52.9 | 73.8 | 81.2 | 88.1 | — | — | — | — | — | |
| GLNMethod Category=Template-based2021.12 | 52.5 | 69 | 75.6 | 83.7 | — | — | — | — | — | |
| RSM onlyMethod Category=Template-based2021.12 | 51.8 | 75.7 | 82.4 | 87.3 | — | — | — | — | — | |
| RetroPrimeMethod Category=Template-free2021.12 | 51.4 | 70.8 | 74 | 76.1 | — | — | — | — | — | |
| RetroXpert*Method Category=Template-free2021.12 | 50.4 | 61.1 | 62.3 | 63.4 | — | — | — | — | — | |
| TCM onlyMethod Category=Template-based2021.12 | 49.6 | 71.7 | 80.8 | 86.4 | — | — | — | — | — | |
| G2GsMethod Category=Template-free2021.12 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | |
| MEGANMethod Category=Template-free2021.12 | 48.1 | 70.7 | 78.4 | 86.1 | — | — | — | — | — | |
| NeuralSymMethod Category=Template-based2021.12 | 44.4 | 65.3 | 72.4 | 78.9 | — | — | — | — | — | |
| SCROPMethod Category=Template-free2021.12 | 43.7 | 60 | 65.2 | 68.7 | — | — | — | — | — | |
| RetroSimMethod Category=Template-based2021.12 | 37.3 | 54.7 | 63.3 | 74.1 | — | — | — | — | — | |
| GLNTemplate strategy=Template-based2026.02 | — | — | — | — | 82.5 | 92 | 94 | — | — | |
| Graph2SMILESreaction class=unknown2024.03 | — | — | — | — | 76.7 | 56 | 46.4 | 34.9 | — | |
| Graph2SMILESTemplate strategy=Template-free2026.02 | — | — | — | — | 76.7 | 56 | 46.4 | — | — | |
| GraphRetroreaction class=unknown2024.03 | — | — | — | — | 80.5 | 73.3 | 68.3 | 59.3 | — | |
| LocalRetroTemplate strategy=Template-based2026.02 | — | — | — | — | 82.1 | 92.3 | 94.7 | — | — | |
| MEGANTemplate strategy=Template-free2026.02 | — | — | — | — | 78.1 | 88.6 | 91.3 | — | — | |
| Oursreaction class=unknown2024.03 | — | — | — | — | 80.9 | 74 | 69 | 60.2 | — | |
| RetroBridgeTemplate strategy=Template-free2026.02 | — | — | — | — | 85.1 | 95.7 | 97.1 | 97.7 | — | |
| RetroDiTReaction Center (RC) source=Predicted2026.02 | — | — | — | — | 90.3 | 96.7 | 98 | 98.5 | — | |
| RetroDiTReaction Center (RC) source=Oracle2026.02 | — | — | — | — | 92.6 | 98.3 | 99.1 | 99.4 | — | |
| Retroformerreaction class=unknown2024.03 | — | — | — | — | 78.9 | 72 | 67.1 | 57.2 | — | |
| RetroGFNTemplate strategy=Template-based2026.02 | — | — | — | — | 76.7 | 69.1 | 65.5 | 60.8 | — | |
| RetroPrimereaction class=unknown2024.03 | — | — | — | — | 79.6 | 59.6 | 50.3 | 40.4 | — | |
| RetroProdFlow-RSTemplate strategy=Template-free2026.02 | — | — | — | — | 91.4 | 97.6 | 98.7 | 99.3 | — | |
| RetroSynFlow-RSTemplate strategy=Template-free2026.02 | — | — | — | — | 88.9 | 97.3 | 98.4 | 98.9 | — | |
| Transformerreaction class=unknown2024.03 | — | — | — | — | 71.9 | 54.7 | 46.2 | 35.6 | — | |
| UalignTemplate strategy=Template-free2026.02 | — | — | — | — | 78.6 | 71.8 | 67.1 | — | — |