| NAG2G (reaction class as prior) | 67.2 | 93.8 | 86.4 | 90.5 | Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis | |
| MARS (reaction class as prior) | 66.2 | 92.9 | 85.8 | 90.2 | MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction | - |
| RetroComposer (reaction class as prior) | 65.9 | 91.5 | 85.8 | 89.5 | RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction | |
| SemiRetro (reaction class as prior) | 65.8 | 92.8 | 85.7 | 89.8 | SemiRetro: Semi-template framework boosts deep retrosynthesis prediction | - |
| Dual-TF (reaction class as prior) | 65.7 | 85.9 | 81.9 | 84.7 | Energy-based View of Retrosynthesis | - |
| O-GNN (reaction class as prior) | 65.7 | 96.9 | 87.7 | 93.4 | O-GNN: Incorporating Ring Priors into Molecular Modeling | - |
| GraphRetro (reaction class as prior) | 63.9 | 88.1 | 81.5 | 85.2 | Learning Graph Models for Template-Free Retrosynthesis | - |
| LocalRetro (reaction class as prior) | 63.9 | 96.3 | 86.1 | 92.4 | Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention | - |
| MEGAN (reaction class as prior) | 60.7 | 91.6 | 82 | 87.5 | Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits | |
| GET-LT1 (reaction class as prior) | 57.4 | 77.4 | 71.3 | 74.8 | Molecular Graph Enhanced Transformer for Retrosynthesis Prediction | - |
| GET-LT2 (reaction class as prior) | 56.2 | 74.7 | 69.4 | 72.5 | Molecular Graph Enhanced Transformer for Retrosynthesis Prediction | - |
| NAG2G (reaction class unknown) | 55.1 | 89.9 | 76.9 | 83.4 | Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis | |
| SemiRetro (reaction class unknown) | 54.9 | 84.1 | 75.3 | 80.4 | SemiRetro: Semi-template framework boosts deep retrosynthesis prediction | - |
| MARS (reaction class unknown) | 54.6 | 88.5 | 76.4 | 83.3 | MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction | - |
| RetroComposer (reaction class unknown) | 54.4 | 87.7 | 77.2 | 83.2 | RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction | |
| Chemformer-Large (reaction class unknown) | 54.3 | 63.0 | - | 62.3 | Chemformer: a pre-trained transformer for computational chemistry | - |
| O-GNN (reaction class unknown) | 54.1 | 92.5 | 77.7 | 86.0 | O-GNN: Incorporating Ring Priors into Molecular Modeling | - |
| G2GT (reaction class unknown) | 54.1 | 77.7 | 69.9 | 74.5 | G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training | |
| GraphRetro (reaction class unknown) | 53.7 | 75.5 | 68.3 | 72.2 | Learning Graph Models for Template-Free Retrosynthesis | - |
| Dual-TF (reaction class unknown) | 53.6 | 77.0 | 70.7 | 74.6 | Energy-based View of Retrosynthesis | - |