O-GNN: Incorporating Ring Priors into Molecular Modeling

Benchmark Model Rank Results
graph-regression-on-pcqm4m-lscO-GNN#7Validation MAE: 0.1148
single-step-retrosynthesis-on-uspto-50kO-GNN (reaction class as prior)#4Top-1 accuracy: 65.7Top-3 accuracy: 87.7Top-5 accuracy: 93.4
single-step-retrosynthesis-on-uspto-50kO-GNN (reaction class unknown)#11Top-1 accuracy: 54.1Top-3 accuracy: 77.7Top-5 accuracy: 86.0