Metric: Top-1 accuracy (higher is better)
| # | Model↕ | Top-1 accuracy▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | NAG2G (reaction class as prior) | 67.2 | No | Node-Aligned Graph-to-Graph (NAG2G): Elevating T... | 2023-09-27 | Code |
| 2 | UAlign (reaction class as prior) | 66.4 | No | UAlign: Pushing the Limit of Template-free Retro... | 2024-03-25 | Code |
| 3 | MARS (reaction class as prior) | 66.2 | No | MARS: A Motif-based Autoregressive Model for Ret... | 2022-09-27 | - |
| 4 | RetroComposer (reaction class as prior) | 65.9 | No | RetroComposer: Composing Templates for Template-... | 2021-12-20 | Code |
| 5 | SemiRetro (reaction class as prior) | 65.8 | No | SemiRetro: Semi-template framework boosts deep r... | 2022-02-12 | - |
| 6 | O-GNN (reaction class as prior) | 65.7 | No | - | - | Code |
| 7 | Dual-TF (reaction class as prior) | 65.7 | No | Energy-based View of Retrosynthesis | 2020-07-14 | - |
| 8 | LocalRetro (reaction class as prior) | 63.9 | No | - | - | Code |
| 9 | GraphRetro (reaction class as prior) | 63.9 | No | Learning Graph Models for Retrosynthesis Predict... | 2020-06-12 | - |
| 10 | MEGAN (reaction class as prior) | 60.7 | No | Molecule Edit Graph Attention Network: Modeling ... | 2020-06-27 | Code |
| 11 | GET-LT1 (reaction class as prior) | 57.4 | No | - | - | - |
| 12 | GET-LT2 (reaction class as prior) | 56.2 | No | - | - | - |
| 13 | NAG2G (reaction class unknown) | 55.1 | No | Node-Aligned Graph-to-Graph (NAG2G): Elevating T... | 2023-09-27 | Code |
| 14 | SemiRetro (reaction class unknown) | 54.9 | No | SemiRetro: Semi-template framework boosts deep r... | 2022-02-12 | - |
| 15 | MARS (reaction class unknown) | 54.6 | No | MARS: A Motif-based Autoregressive Model for Ret... | 2022-09-27 | - |
| 16 | RetroComposer (reaction class unknown) | 54.4 | No | RetroComposer: Composing Templates for Template-... | 2021-12-20 | Code |
| 17 | Chemformer-Large (reaction class unknown) | 54.3 | No | - | - | Code |
| 18 | O-GNN (reaction class unknown) | 54.1 | No | - | - | Code |
| 19 | G2GT (reaction class unknown) | 54.1 | No | G2GT: Retrosynthesis Prediction with Graph to Gr... | 2022-04-19 | Code |
| 20 | GraphRetro (reaction class unknown) | 53.7 | No | Learning Graph Models for Retrosynthesis Predict... | 2020-06-12 | - |
| 21 | Dual-TF (reaction class unknown) | 53.6 | No | Energy-based View of Retrosynthesis | 2020-07-14 | - |
| 22 | UAlign (reaction class unknown) | 53.5 | No | UAlign: Pushing the Limit of Template-free Retro... | 2024-03-25 | Code |
| 23 | Augmented Transformer (reaction class unknown) | 53.5 | No | State-of-the-Art Augmented NLP Transformer model... | 2020-03-05 | Code |
| 24 | LocalRetro (reaction class unknown) | 53.4 | No | - | - | Code |
| 25 | RetroSim (reaction class as prior) | 52.9 | No | - | - | Code |
| 26 | Graph2SMILES-D-GCN (reaction class unknown) | 52.9 | No | Permutation invariant graph-to-sequence model fo... | 2021-10-19 | Code |
| 27 | GLN | 52.5 | No | Retrosynthesis Prediction with Conditional Graph... | 2020-01-06 | Code |
| 28 | MHNreact (reaction class unknown) | 51.8 | No | - | - | Code |
| 29 | RetroPrime (reaction class unknown) | 51.4 | No | - | - | Code |
| 30 | Graph2SMILES-D-GAT (reaction class unknown) | 51.2 | No | Permutation invariant graph-to-sequence model fo... | 2021-10-19 | Code |
| 31 | G2Gs | 48.9 | No | A Graph to Graphs Framework for Retrosynthesis P... | 2020-03-28 | - |
| 32 | MEGAN (reaction class unknown) | 48.1 | No | Molecule Edit Graph Attention Network: Modeling ... | 2020-06-27 | Code |
| 33 | GET-LT1 (reaction class unknown) | 44.9 | No | - | - | - |
| 34 | RetroSim (reaction class unknown) | 37.3 | No | - | - | Code |
| 35 | Expert System (reaction class as prior) | 35.2 | No | Retrosynthetic reaction prediction using neural ... | 2017-06-06 | Code |