Metric: Top-5 accuracy (higher is better)
| # | Model↕ | Top-5 accuracy▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | O-GNN (reaction class as prior) | 93.4 | No | - | - | Code |
| 2 | LocalRetro (reaction class as prior) | 92.4 | No | - | - | Code |
| 3 | UAlign (reaction class as prior) | 91.5 | No | UAlign: Pushing the Limit of Template-free Retro... | 2024-03-25 | Code |
| 4 | NAG2G (reaction class as prior) | 90.5 | No | Node-Aligned Graph-to-Graph (NAG2G): Elevating T... | 2023-09-27 | Code |
| 5 | MARS (reaction class as prior) | 90.2 | No | MARS: A Motif-based Autoregressive Model for Ret... | 2022-09-27 | - |
| 6 | SemiRetro (reaction class as prior) | 89.8 | No | SemiRetro: Semi-template framework boosts deep r... | 2022-02-12 | - |
| 7 | RetroComposer (reaction class as prior) | 89.5 | No | RetroComposer: Composing Templates for Template-... | 2021-12-20 | Code |
| 8 | MEGAN (reaction class as prior) | 87.5 | No | Molecule Edit Graph Attention Network: Modeling ... | 2020-06-27 | Code |
| 9 | O-GNN (reaction class unknown) | 86 | No | - | - | Code |
| 10 | LocalRetro (reaction class unknown) | 85.9 | No | - | - | Code |
| 11 | GraphRetro (reaction class as prior) | 85.2 | No | Learning Graph Models for Retrosynthesis Predict... | 2020-06-12 | - |
| 12 | Dual-TF (reaction class as prior) | 84.7 | No | Energy-based View of Retrosynthesis | 2020-07-14 | - |
| 13 | UAlign (reaction class unknown) | 84.6 | No | UAlign: Pushing the Limit of Template-free Retro... | 2024-03-25 | Code |
| 14 | NAG2G (reaction class unknown) | 83.4 | No | Node-Aligned Graph-to-Graph (NAG2G): Elevating T... | 2023-09-27 | Code |
| 15 | MARS (reaction class unknown) | 83.3 | No | MARS: A Motif-based Autoregressive Model for Ret... | 2022-09-27 | - |
| 16 | RetroComposer (reaction class unknown) | 83.2 | No | RetroComposer: Composing Templates for Template-... | 2021-12-20 | Code |
| 17 | RetroSim (reaction class as prior) | 81.2 | No | - | - | Code |
| 18 | MHNreact (reaction class unknown) | 81.2 | No | - | - | Code |
| 19 | Augmented Transformer (reaction class unknown) | 81 | No | State-of-the-Art Augmented NLP Transformer model... | 2020-03-05 | Code |
| 20 | SemiRetro (reaction class unknown) | 80.4 | No | SemiRetro: Semi-template framework boosts deep r... | 2022-02-12 | - |
| 21 | MEGAN (reaction class unknown) | 78.4 | No | Molecule Edit Graph Attention Network: Modeling ... | 2020-06-27 | Code |
| 22 | GLN | 75.6 | No | Retrosynthesis Prediction with Conditional Graph... | 2020-01-06 | Code |
| 23 | GET-LT1 (reaction class as prior) | 74.8 | No | - | - | - |
| 24 | Dual-TF (reaction class unknown) | 74.6 | No | Energy-based View of Retrosynthesis | 2020-07-14 | - |
| 25 | G2GT (reaction class unknown) | 74.5 | No | G2GT: Retrosynthesis Prediction with Graph to Gr... | 2022-04-19 | Code |
| 26 | RetroPrime (reaction class unknown) | 74 | No | - | - | Code |
| 27 | GET-LT2 (reaction class as prior) | 72.5 | No | - | - | - |
| 28 | G2Gs | 72.5 | No | A Graph to Graphs Framework for Retrosynthesis P... | 2020-03-28 | - |
| 29 | GraphRetro (reaction class unknown) | 72.2 | No | Learning Graph Models for Retrosynthesis Predict... | 2020-06-12 | - |
| 30 | Graph2SMILES-D-GAT (reaction class unknown) | 70.4 | No | Permutation invariant graph-to-sequence model fo... | 2021-10-19 | Code |
| 31 | Graph2SMILES-D-GCN (reaction class unknown) | 70 | No | Permutation invariant graph-to-sequence model fo... | 2021-10-19 | Code |
| 32 | RetroSim (reaction class unknown) | 63.3 | No | - | - | Code |
| 33 | GET-LT1 (reaction class unknown) | 62.4 | No | - | - | - |
| 34 | Chemformer-Large (reaction class unknown) | 62.3 | No | - | - | Code |
| 35 | Expert System (reaction class as prior) | 59.1 | No | Retrosynthetic reaction prediction using neural ... | 2017-06-06 | Code |