Retrosynthesis prediction on USPTO-MIT
91.3Top-1 AccChemformer Large
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| Chemformer LargeGenerative Paradigm=Sequence (Autoregressive), Search Strategy=Beam Search2026.02 | 91.3 | — | 93.7 | 94 | — | |
| ChemformerGenerative Paradigm=Sequence (Autoregressive), Search Strategy=Beam Search2026.02 | 90.9 | — | 93.8 | 94.1 | — | |
| NERFGenerative Paradigm=Latent (One-shot VAE), Search Strategy=Stochastic2026.02 | 90.7 | 93.3 | 93.7 | — | 92.3 | |
| Graph2SMILES (D-GCN)Generative Paradigm=Hybrid (Autoregressive), Search Strategy=Beam Search2026.02 | 90.3 | 94 | 94.6 | 95.2 | — | |
| LatentRxnFlow (full)Generative Paradigm=Latent (ODE Flow), Search Strategy=Stochastic2026.02 | 90.2 | 92.9 | 94 | 94.8 | 91.8 | |
| LatentRxnFlow (w/o FiLM Conditional Injection)Generative Paradigm=Latent (ODE Flow), Search Strategy=Stochastic2026.02 | 90.1 | 91.7 | 92.1 | 92.5 | 91 | |
| LatentRxnFlow (w/o Flow)Generative Paradigm=Latent (One-shot GAE), Search Strategy=Deterministic2026.02 | 89.6 | 91.8 | 92.5 | 92.8 | 90.9 | |
| Molecular TransformerGenerative Paradigm=Sequence (Autoregressive), Search Strategy=Beam Search2026.02 | 88.7 | 93.1 | 94.2 | 94.9 | 92.1 | |
| MEGANGenerative Paradigm=Graph (Step-wise Edit), Search Strategy=Beam Search2026.02 | 86.3 | 92.4 | 94 | 95.4 | 90.3 | |
| GTPNGenerative Paradigm=Graph (Step-wise Edit), Search Strategy=Beam Search2026.02 | 83.2 | 86 | 86.5 | — | — | |
| WLDNGenerative Paradigm=Combinatorial (Template), Search Strategy=Enum-Filter2026.02 | 79.6 | 87.7 | 89.2 | — | — | |
| UAlignModel Type=template-free2024.03 | 59.9 | 76.9 | 82 | 86.4 | — | |
| RetroTRAEModel Type=template-free2024.03 | 58.3 | — | — | — | — | |
| LocalRetroModel Type=template-based2024.03 | 54.1 | 73.7 | 79.4 | 84.4 | — | |
| AutoSynRouteModel Type=template-free2024.03 | 54.1 | 71.8 | 76.9 | 81.8 | — | |
| NeuralSymModel Type=template-based2024.03 | 47.8 | 67.6 | 74.1 | 80.2 | — | |
| Liu's Seq2seqModel Type=template-free2024.03 | 46.9 | 61.6 | 66.3 | 70.8 | — |