Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

Benchmark Model Rank Results
single-step-retrosynthesis-on-uspto-50kMEGAN (reaction class as prior)#6Top-1 accuracy: 60.7Top-3 accuracy: 82Top-5 accuracy: 87.5
single-step-retrosynthesis-on-uspto-50kMEGAN (reaction class unknown)#21Top-1 accuracy: 48.1Top-3 accuracy: 70.7Top-5 accuracy: 78.4