Retrosynthesis prediction on USPTO-50k (test)
99.8Top-1 AccuracyOurs
Evaluation results
| Method | Links | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OursReaction class=unknown2024.03 | 99.8 | 99.7 | 99.3 | 98.2 | — | — | — | — | — | — | — | — | — | — | — | |
| Graph2SMILESReaction class=unknown2024.03 | 99.4 | 90.9 | 84.9 | 74.9 | — | — | — | — | — | — | — | — | — | — | — | |
| RetroformerReaction class=unknown2024.03 | 99.2 | 98.5 | 97.4 | 96.7 | — | — | — | — | — | — | — | — | — | — | — | |
| RetroPrimeReaction class=unknown2024.03 | 98.9 | 98.2 | 97.1 | 92.5 | — | — | — | — | — | — | — | — | — | — | — | |
| TransformerReaction class=unknown2024.03 | 97.2 | 87.9 | 82.4 | 73.1 | — | — | — | — | — | — | — | — | — | — | — | |
| LOGOSNumber of parameters=8B2026.06 | 74.8 | 75.6 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NatureLMNumber of parameters=8×7B2026.06 | 71.9 | 87.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LOGOSNumber of parameters=3B2026.06 | 71.5 | 74.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NatureLMNumber of parameters=8B2026.06 | 70.2 | 85.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NatureLMNumber of parameters=1B2026.06 | 68.6 | 86.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| RETROPRIMEReaction Type=Given as Prior2020.06 | 64.8 | 81.6 | 85 | 86.9 | — | — | — | — | — | — | — | — | — | — | — | |
| dual modelReaction Type Known=Yes, Proposal model=Ordered on Aug USPTO, Rank model=Dual model trained on Aug USPTO, Evaluation Setup=Template-free2020.07 | 64.7 | — | 66.5 | 67.3 | — | 69.7 | 75.7 | 66.2 | 75.1 | 75.6 | 75.7 | — | — | — | — | |
| GLNReaction Type=Given as Prior2020.06 | 64.2 | 79.1 | 85.2 | 90 | 92.3 | 93.2 | — | — | — | — | — | — | — | — | — | |
| GLNReaction class=given as prior2020.01 | 64.2 | 79.1 | 85.2 | 90 | 92.3 | 93.2 | — | — | — | — | — | — | — | — | — | |
| LOGOSNumber of parameters=1B2026.06 | 64 | 72.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| G2GsReaction Type=Given as Prior2020.06 | 61 | 81.3 | 86 | 88.7 | — | — | — | — | — | — | — | — | — | — | — | |
| EditRetro2026.06 | 60.8 | 80.6 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MEGANReaction Type=Given as Prior, Beam width=50, Maximum number of steps=162020.06 | 60.7 | 82 | 87.5 | 91.6 | 93.9 | 95.3 | — | — | — | — | — | — | — | — | — | |
| dual modelReaction Type Known=Yes, Proposal model=Ordered on USPTO, Rank model=Dual model trained on Aug USPTO, Evaluation Setup=Template-free2020.07 | 56 | — | 76.1 | 79.7 | — | 85.2 | 86.4 | 65.7 | 81.9 | 84.7 | 85.9 | — | — | — | — | |
| R-SMILES2026.06 | 56 | 79.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| NEURALSYMReaction Type=Given as Prior2020.06 | 55.3 | 76 | 81.4 | 85.1 | 86.5 | 86.9 | — | — | — | — | — | — | — | — | — | |
| neuralsymReaction class=given as prior2020.01 | 55.3 | 76 | 81.4 | 85.1 | 86.5 | 86.9 | — | — | — | — | — | — | — | — | — | |
| G2GTMethod Type=Template-free, Reaction class unknown=true2022.04 | 54.1 | 69.9 | 74.5 | 77.7 | — | — | — | — | — | — | — | — | — | — | — | |
| GraphRetroMethod Type=Semi-Template, Reaction class unknown=true2022.04 | 53.7 | 68.3 | 72.2 | 75.5 | — | — | — | — | — | — | — | — | — | — | — | |
| ATReaction Type=Unknown, Augmentations=1002020.06 | 53.2 | — | 80.5 | 85.2 | — | — | — | — | — | — | — | — | — | — | — | |
| dual modelReaction Type Known=No, Proposal model=Ordered on Aug USPTO, Rank model=Dual model trained on Aug USPTO, Evaluation Setup=Template-free2020.07 | 53.2 | — | 54.7 | 55.6 | — | 60.5 | 60.5 | 54.5 | 60 | 60.4 | 60.5 | — | — | — | — | |
| ATMethod Type=Template-free, Reaction class unknown=true2022.04 | 53.2 | — | 80.5 | 85.2 | — | — | — | — | — | — | — | — | — | — | — | |
| RETROSIMReaction Type=Given as Prior2020.06 | 52.9 | 73.8 | 81.2 | 88.1 | 91.8 | 92.9 | — | — | — | — | — | — | — | — | — | |
| retrosimReaction class=given as prior2020.01 | 52.9 | 73.8 | 81.2 | 88.1 | 91.8 | 92.9 | — | — | — | — | — | — | — | — | — | |
| GLNReaction Type=Unknown2020.06 | 52.5 | 69 | 75.6 | 83.7 | 89 | 92.4 | — | — | — | — | — | — | — | — | — | |
| GLNMethod Type=Template-based, Reaction class unknown=true2022.04 | 52.5 | 69 | 75.6 | 83.7 | — | — | — | — | — | — | — | — | — | — | — | |
| GLNReaction class=unknown2020.01 | 52.5 | 69 | 75.6 | 83.7 | 89 | 92.4 | — | — | — | — | — | — | — | — | — | |
| LocalRetro2026.06 | 51.5 | 76.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| RETROPRIMEReaction Type=Unknown2020.06 | 51.4 | 70.8 | 74 | 76.1 | — | — | — | — | — | — | — | — | — | — | — | |
| G2GsReaction Type=Unknown2020.06 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | — | — | — | — | — | — | |
| G2GsMethod Type=Semi-Template, Reaction class unknown=true2022.04 | 48.9 | 67.6 | 72.5 | 75.5 | — | — | — | — | — | — | — | — | — | — | — | |
| MEGANReaction Type=Unknown, Beam width=50, Maximum number of steps=162020.06 | 48.1 | 70.7 | 78.4 | 86.1 | 90.3 | 93.2 | — | — | — | — | — | — | — | — | — | |
| MEGANMethod Type=Template-free, Reaction class unknown=true2022.04 | 48.1 | 70.7 | 78.4 | 86.1 | — | — | — | — | — | — | — | — | — | — | — | |
| NEURALSYMReaction Type=Unknown2020.06 | 44.4 | 65.3 | 72.4 | 78.9 | 82.2 | 83.1 | — | — | — | — | — | — | — | — | — | |
| dual modelReaction Type Known=No, Proposal model=Ordered on USPTO, Rank model=Dual model trained on Aug USPTO, Evaluation Setup=Template-free2020.07 | 44.4 | — | 64.9 | 69.9 | — | 77.2 | 78 | 53.6 | 70.7 | 74.6 | 77 | — | — | — | — | |
| neuralsymReaction class=unknown2020.01 | 44.4 | 65.3 | 72.4 | 78.9 | 82.2 | 83.1 | — | — | — | — | — | — | — | — | — | |
| TRANSReaction Type=Unknown2020.06 | 37.9 | 57.3 | 62.7 | — | — | — | — | — | — | — | — | — | — | — | — | |
| transformerReaction class=unknown2020.01 | 37.9 | 57.3 | 62.7 | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEQ2SEQReaction Type=Given as Prior2020.06 | 37.4 | 52.4 | 57 | 61.7 | 65.9 | 70.7 | — | — | — | — | — | — | — | — | — | |
| seq2seqReaction class=given as prior2020.01 | 37.4 | 52.4 | 57 | 61.7 | 65.9 | 70.7 | — | — | — | — | — | — | — | — | — | |
| RETROSIMReaction Type=Unknown2020.06 | 37.3 | 54.7 | 63.3 | 74.1 | 82 | 85.3 | — | — | — | — | — | — | — | — | — | |
| retrosimReaction class=unknown2020.01 | 37.3 | 54.7 | 63.3 | 74.1 | 82 | 85.3 | — | — | — | — | — | — | — | — | — | |
| expertSysReaction class=given as prior2020.01 | 35.4 | 52.3 | 59.1 | 65.1 | 68.6 | 69.5 | — | — | — | — | — | — | — | — | — | |
| G2GsTemplate type=Template-free, Reaction class availability=known2020.03 | — | — | — | — | — | — | — | — | — | — | — | 61 | 81.3 | 86 | 88.7 | |
| GLNTemplate type=Template-based, Reaction class availability=known2020.03 | — | — | — | — | — | — | — | — | — | — | — | 64.2 | 79.1 | 85.2 | 90 | |
| NeuralsymTemplate type=Template-based, Reaction class availability=known2020.03 | — | — | — | — | — | — | — | — | — | — | — | 55.3 | 76 | 81.4 | 85.1 | |
| RetrosimTemplate type=Template-based, Reaction class availability=known2020.03 | — | — | — | — | — | — | — | — | — | — | — | 52.9 | 73.8 | 81.2 | 88.1 | |
| RetroXpertReaction Type Known=No, Rank model=RetroXpert, Evaluation Setup=Template-free2020.07 | — | — | — | — | — | — | — | 50.4 | 61.1 | 62.3 | 63.4 | — | — | — | — | |
| RetroXpertReaction Type Known=Yes, Rank model=RetroXpert, Evaluation Setup=Template-free2020.07 | — | — | — | — | — | — | — | 62.1 | 75.8 | 78.5 | 80.9 | — | — | — | — | |
| Seq2seqTemplate type=Template-free, Reaction class availability=known2020.03 | — | — | — | — | — | — | — | — | — | — | — | 37.4 | 52.4 | 57 | 61.7 |