UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

Benchmark Model Rank Results
single-step-retrosynthesis-on-uspto-50kUAlign (reaction class as prior)#3Top-1 accuracy: 66.4Top-3 accuracy: 86.7Top-5 accuracy: 91.5…
single-step-retrosynthesis-on-uspto-50kUAlign (reaction class unknown)#14Top-1 accuracy: 53.5Top-3 accuracy: 77.3Top-5 accuracy: 84.6…