Computer-Assisted Retrosynthesis Based on Molecular Similarity

Benchmark Model Rank Results
single-step-retrosynthesis-on-uspto-50kRetroSim (reaction class as prior)#15Top-1 accuracy: 52.9Top-3 accuracy: 73.8Top-5 accuracy: 81.2
single-step-retrosynthesis-on-uspto-50kRetroSim (reaction class unknown)#22Top-1 accuracy: 37.3Top-3 accuracy: 54.7Top-5 accuracy: 63.3