| Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis | ✓ Link | 67.2 | 86.4 | 90.5 | 93.8 | | | NAG2G (reaction class as prior) | 2023-09-27 |
| UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment | ✓ Link | 66.4 | 86.7 | 91.5 | 95.0 | | | UAlign (reaction class as prior) | 2024-03-25 |
| MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction | | 66.2 | 85.8 | 90.2 | 92.9 | | | MARS (reaction class as prior) | 2022-09-27 |
| RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction | ✓ Link | 65.9 | 85.8 | 89.5 | 91.5 | | | RetroComposer (reaction class as prior) | 2021-12-20 |
| SemiRetro: Semi-template framework boosts deep retrosynthesis prediction | | 65.8 | 85.7 | 89.8 | 92.8 | | | SemiRetro (reaction class as prior) | 2022-02-12 |
| O-GNN: Incorporating Ring Priors into Molecular Modeling | ✓ Link | 65.7 | 87.7 | 93.4 | 96.9 | | 98.3 | O-GNN (reaction class as prior) | 2023-05-01 |
| Energy-based View of Retrosynthesis | | 65.7 | 81.9 | 84.7 | 85.9 | | | Dual-TF (reaction class as prior) | 2020-07-14 |
| Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention | ✓ Link | 63.9 | 86.1 | 92.4 | 96.3 | | 97.9 | LocalRetro (reaction class as prior) | 2021-08-05 |
| Learning Graph Models for Template-Free Retrosynthesis | | 63.9 | 81.5 | 85.2 | 88.1 | | | GraphRetro (reaction class as prior) | 2021-06-04 |
| Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits | ✓ Link | 60.7 | 82 | 87.5 | 91.6 | | | MEGAN (reaction class as prior) | 2020-06-27 |
| Molecular Graph Enhanced Transformer for Retrosynthesis Prediction | | 57.4 | 71.3 | 74.8 | 77.4 | | | GET-LT1 (reaction class as prior) | 2019-09-25 |
| Molecular Graph Enhanced Transformer for Retrosynthesis Prediction | | 56.2 | 69.4 | 72.5 | 74.7 | | | GET-LT2 (reaction class as prior) | 2019-09-25 |
| Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis | ✓ Link | 55.1 | 76.9 | 83.4 | 89.9 | | | NAG2G (reaction class unknown) | 2023-09-27 |
| SemiRetro: Semi-template framework boosts deep retrosynthesis prediction | | 54.9 | 75.3 | 80.4 | 84.1 | | | SemiRetro (reaction class unknown) | 2022-02-12 |
| MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction | | 54.6 | 76.4 | 83.3 | 88.5 | | | MARS (reaction class unknown) | 2022-09-27 |
| RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction | ✓ Link | 54.4 | 77.2 | 83.2 | 87.7 | | | RetroComposer (reaction class unknown) | 2021-12-20 |
| Chemformer: a pre-trained transformer for computational chemistry | ✓ Link | 54.3 | | 62.3 | 63.0 | | | Chemformer-Large (reaction class unknown) | 2022-01-31 |
| O-GNN: Incorporating Ring Priors into Molecular Modeling | ✓ Link | 54.1 | 77.7 | 86.0 | 92.5 | | 98.2 | O-GNN (reaction class unknown) | 2023-05-01 |
| G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training | ✓ Link | 54.1 | 69.9 | 74.5 | 77.7 | | | G2GT (reaction class unknown) | 2022-04-19 |
| Learning Graph Models for Template-Free Retrosynthesis | | 53.7 | 68.3 | 72.2 | 75.5 | | | GraphRetro (reaction class unknown) | 2021-06-04 |
| Energy-based View of Retrosynthesis | | 53.6 | 70.7 | 74.6 | 77.0 | | | Dual-TF (reaction class unknown) | 2020-07-14 |
| UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment | ✓ Link | 53.5 | 77.3 | 84.6 | 90.5 | | | UAlign (reaction class unknown) | 2024-03-25 |
| State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis | ✓ Link | 53.5 | | 81.0 | 85.7 | | | Augmented Transformer (reaction class unknown) | 2020-03-05 |
| Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention | ✓ Link | 53.4 | 77.5 | 85.9 | 92.4 | | 97.7 | LocalRetro (reaction class unknown) | 2021-08-05 |
| Computer-Assisted Retrosynthesis Based on Molecular Similarity | ✓ Link | 52.9 | 73.8 | 81.2 | 88.1 | | | RetroSim (reaction class as prior) | 2017-11-16 |
| Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction | ✓ Link | 52.9 | 66.5 | 70.0 | 72.9 | | | Graph2SMILES-D-GCN (reaction class unknown) | 2021-10-19 |
| Retrosynthesis Prediction with Conditional Graph Logic Network | ✓ Link | 52.5 | 69 | 75.6 | 83.7 | 89 | 92.4 | GLN | 2020-01-06 |
| Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks | ✓ Link | 51.8 | 74.6 | 81.2 | 88.1 | 92.0 | 94.0 | MHNreact (reaction class unknown) | 2022-01-15 |
| RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions | ✓ Link | 51.4 | 70.8 | 74.0 | 76.1 | | | RetroPrime (reaction class unknown) | 2021-09-15 |
| Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction | ✓ Link | 51.2 | 66.3 | 70.4 | 73.9 | | | Graph2SMILES-D-GAT (reaction class unknown) | 2021-10-19 |
| A Graph to Graphs Framework for Retrosynthesis Prediction | | 48.9 | 67.6 | 72.5 | 75.5 | | | G2Gs | 2020-03-28 |
| Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits | ✓ Link | 48.1 | 70.7 | 78.4 | 86.1 | 90.3 | 93.2 | MEGAN (reaction class unknown) | 2020-06-27 |
| Molecular Graph Enhanced Transformer for Retrosynthesis Prediction | | 44.9 | 58.8 | 62.4 | 65.9 | | | GET-LT1 (reaction class unknown) | 2019-09-25 |
| Computer-Assisted Retrosynthesis Based on Molecular Similarity | ✓ Link | 37.3 | 54.7 | 63.3 | 74.1 | | | RetroSim (reaction class unknown) | 2017-11-16 |
| Retrosynthetic reaction prediction using neural sequence-to-sequence models | ✓ Link | 35.2 | 52.3 | 59.1 | 65.1 | | | Expert System (reaction class as prior) | 2017-06-06 |