Molecular Graph Enhanced Transformer for Retrosynthesis Prediction

Benchmark Model Rank Results
single-step-retrosynthesis-on-uspto-50kGET-LT1 (reaction class as prior)Top-1 accuracy: 57.4Top-3 accuracy: 71.3Top-5 accuracy: 74.8
single-step-retrosynthesis-on-uspto-50kGET-LT1 (reaction class unknown)Top-1 accuracy: 44.9Top-3 accuracy: 58.8Top-5 accuracy: 62.4
single-step-retrosynthesis-on-uspto-50kGET-LT2 (reaction class as prior)Top-1 accuracy: 56.2Top-3 accuracy: 69.4Top-5 accuracy: 72.5