Retrosynthesis prediction on USPTO-FULL (test)
63.4Top-1 AccRetroDiT (Orac. RC)
Evaluation results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| RetroDiT (Orac. RC)Method Category=Template-free, Reaction Center Source=Oracle2026.02 | 63.4 | 83.6 | — | 77.6 | 80.9 | — | — | |
| RSGPTMethod Category=LLM-based2026.02 | 59.2 | 82.1 | — | 74.2 | 78.2 | — | — | |
| Retro-Expert2025.08 | 58.4 | — | — | 67.3 | — | — | — | |
| RetroDiT (Pred. RC)Method Category=Template-free, Reaction Center Source=Predicted2026.02 | 51.3 | 75.8 | — | 67.8 | 72.3 | — | — | |
| OursModel Type=template-free, SMILES augmentation=true2024.03 | 50.4 | 76.2 | — | 66.1 | 71.3 | — | — | |
| NAG2GModel Type=Template-Free, Exclude invalid reactions=true2023.09 | 49.7 | 74 | — | 64.6 | 69.3 | — | — | |
| NAG2GMethod Category=Template-free2026.02 | 49.7 | 74 | — | 64.6 | 69.3 | — | — | |
| NAG2G2025.08 | 49.7 | — | — | 64.6 | — | — | — | |
| G2GTModel Type=Template-Free, Supplementary datasets or inference techniques=true, Exclude invalid reactions=true2023.09 | 49.3 | 72.7 | — | — | 68.9 | — | — | |
| G2GTMethod Type=Template-free, Reaction class setting=unknown2022.04 | 49.3 | 72.7 | — | — | 68.9 | — | 60 | |
| R-SMILESMethod Category=Template-free2026.02 | 48.9 | 76.4 | — | 66.6 | 72 | — | — | |
| NAG2GModel Type=Template-Free, Exclude invalid reactions=false2023.09 | 47.7 | 71 | — | 62 | 66.6 | — | — | |
| EditRetro2025.08 | 47.1 | — | — | 61.2 | — | — | — | |
| GTAModel Type=template-free, SMILES augmentation=true2024.03 | 46.6 | 70.4 | — | — | — | — | — | |
| GTAReaction templates used=false, Atom-mapping required=true, Output data augmentation used=true2021.10 | 46.6 | 70.4 | — | — | — | — | — | |
| GTA2025.08 | 46.6 | — | — | — | — | — | — | |
| Aug. TransformerModel Type=Template-Free, Supplementary datasets or inference techniques=true, Exclude invalid reactions=true2023.09 | 46.2 | 73.3 | — | — | — | — | — | |
| Aug. TransformerModel Type=template-free, SMILES augmentation=true2024.03 | 46.2 | 73.3 | — | — | — | — | — | |
| ATMethod Type=Template-free, Reaction class setting=unknown2022.04 | 46.2 | 73.3 | — | — | — | — | 57.2 | |
| Graph2SMILESModel Type=template-free, SMILES augmentation=false2024.03 | 45.7 | 63.4 | — | — | — | — | — | |
| Graph2SMILESArchitecture=D-GAT, Reaction templates used=false, Atom-mapping required=false, Output data augmentation used=false2021.10 | 45.7 | 62.9 | — | — | — | — | — | |
| Graph2SMILESArchitecture=D-GCN, Reaction templates used=false, Atom-mapping required=false, Output data augmentation used=false2021.10 | 45.7 | 63.4 | — | — | — | — | — | |
| DMP fusionPre-training=DMP2021.06 | 45 | 67.9 | 73.2 | 59.6 | 63.9 | 70.7 | — | |
| DMP fusionPre-training=DMP2021.06 | 45 | 67.9 | 73.2 | 59.6 | 63.9 | 70.7 | — | |
| ATAugmentations=100x, Concurrent work=true2020.06 | 44.4 | 70.4 | — | — | — | — | — | |
| Aug. TransformerReaction templates used=false, Atom-mapping required=false, Output data augmentation used=true2021.10 | 44.4 | 73.3 | — | — | — | — | — | |
| RetroPrimeModel Type=Semi-Template-Based2023.09 | 44.1 | 68.5 | — | 59.1 | 62.8 | — | — | |
| RetroPrimeModel Type=semi-template-based, SMILES augmentation=true2024.03 | 44.1 | 68.5 | — | 59.1 | 62.8 | — | — | |
| RetroPrimeMethod Type=Semi-Template, Reaction class setting=unknown2022.04 | 44.1 | 68.5 | — | — | 62.8 | — | — | |
| RetroPrimeReaction templates used=false, Atom-mapping required=true, Output data augmentation used=true2021.10 | 44.1 | 68.5 | — | — | — | — | — | |
| RetroPrimeMethod Category=Semi-template-based2026.02 | 44.1 | 68.5 | — | 59.1 | 62.8 | — | — | |
| Graph2Edits2025.08 | 44 | — | — | 60.9 | — | — | — | |
| TransformerModel type=Standard Transformer2021.06 | 42.9 | 66.8 | 72.5 | 58 | 62.4 | 69.8 | — | |
| Transformer2021.06 | 42.9 | 66.8 | 72.5 | 58 | 62.4 | 69.8 | — | |
| S-TransformerMethod Type=Template-free, Reaction class setting=unknown2022.04 | 42.9 | 66.8 | — | — | — | — | 61 | |
| GLN2020.06 | 39.3 | 63.7 | — | — | — | — | — | |
| GLNModel Type=Template-Based2023.09 | 39.3 | 63.7 | — | — | — | — | — | |
| GLNModel Type=template-based, SMILES augmentation=false2024.03 | 39.3 | 63.7 | — | — | — | — | — | |
| GLN2021.06 | 39.3 | 63.7 | — | — | — | — | — | |
| GLNMethod Type=Template-based, Reaction class setting=unknown2022.04 | 39.3 | 63.7 | — | — | — | — | — | |
| GLN2020.01 | 39.3 | 63.7 | — | — | — | — | — | |
| GLNReaction templates used=true, Atom-mapping required=true, Output data augmentation used=true2021.10 | 39.3 | 63.7 | — | — | — | — | — | |
| GLNMethod Category=Template-based2026.02 | 39.3 | 63.7 | — | — | — | — | — | |
| GLN2025.08 | 39.3 | — | — | — | — | — | — | |
| LocalRetroModel Type=template-based, SMILES augmentation=false2024.03 | 39.1 | 63.7 | — | 53.3 | 58.4 | — | — | |
| LocalRetroMethod Category=Template-based2026.02 | 39.1 | 63.7 | — | 53.3 | 58.4 | — | — | |
| LocalRetro2025.08 | 39.1 | — | — | 53.3 | — | — | — | |
| NEURALSYM2020.06 | 35.8 | 60.8 | — | — | — | — | — | |
| NeuralSymModel Type=Template-Based2023.09 | 35.8 | 60.8 | — | — | — | — | — | |
| NeuralSymModel Type=template-based, SMILES augmentation=false2024.03 | 35.8 | 60.8 | — | — | — | — | — | |
| NeuralSym2021.06 | 35.8 | 60.8 | — | — | — | — | — | |
| neuralsymMethod Type=Template-based, Reaction class setting=unknown2022.04 | 35.8 | 60.8 | — | — | — | — | — | |
| neuralsym2020.01 | 35.8 | 60.8 | — | — | — | — | — | |
| NeuralSymReaction templates used=true, Atom-mapping required=true, Output data augmentation used=false2021.10 | 35.8 | 60.8 | — | — | — | — | — | |
| MEGAN2020.06 | 33.6 | 63.9 | 74.1 | — | — | — | — | |
| MEGANModel Type=Template-Free2023.09 | 33.6 | 63.9 | — | — | — | — | — | |
| MEGANModel Type=template-free, SMILES augmentation=false2024.03 | 33.6 | 63.9 | — | — | — | — | — | |
| MEGANMethod Type=Template-free, Reaction class setting=unknown2022.04 | 33.6 | 63.9 | — | — | — | — | — | |
| MEGANReaction templates used=false, Atom-mapping required=true, Output data augmentation used=false2021.10 | 33.6 | 63.9 | — | — | — | — | — | |
| RETROSIM2020.06 | 32.8 | 56.1 | — | — | — | — | — | |
| RetroSimModel Type=Template-Based2023.09 | 32.8 | 56.1 | — | — | — | — | — | |
| RetroSimModel Type=template-based, SMILES augmentation=false2024.03 | 32.8 | 56.1 | — | — | — | — | — | |
| RetroSim2021.06 | 32.8 | 56.1 | — | — | — | — | — | |
| retrosim2020.01 | 32.8 | 56.1 | — | — | — | — | — | |
| RetroSimReaction templates used=true, Atom-mapping required=true, Output data augmentation used=false2021.10 | 32.8 | 56.1 | — | — | — | — | — | |
| RetroSimMethod Category=Template-based2026.02 | 32.8 | 56.1 | — | — | — | — | — |