Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

Benchmark Model Rank Results
single-step-retrosynthesis-on-uspto-50kGraph2SMILES-D-GCN (reaction class unknown)#16Top-1 accuracy: 52.9Top-3 accuracy: 66.5Top-5 accuracy: 70.0
single-step-retrosynthesis-on-uspto-50kGraph2SMILES-D-GAT (reaction class unknown)#20Top-1 accuracy: 51.2Top-3 accuracy: 66.3Top-5 accuracy: 70.4