Reaction outcome prediction on USPTO 480k (mixed)
91.3Top-1 AccChemformer
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| ChemformerPre-training=true2021.10 | 91.3 | — | 93.7 | 94 | |
| Augmented TransformerTest-time data augmentation=true, Ensembling=true2021.10 | 90.6 | — | 96.1 | — | |
| Graph2SMILESArchitecture variant=D-GCN2021.10 | 90.3 | 94 | 94.6 | 95.2 | |
| Graph2SMILESArchitecture variant=D-GAT2021.10 | 90.3 | 94 | 94.8 | 95.3 | |
| Molecular Transformer2021.10 | 88.6 | 93.5 | 94.2 | 94.9 | |
| MEGAN2021.10 | 86.3 | 92.4 | 94 | 95.4 |