Retrosynthesis

This page contains benchmarks of retrosynthesis models.

We evaluate models on USPTO50k dataset. The dataset is split into train/validation/test sets with ratios of 80%:10%:10%. We consider two settings where the reaction class is given or unknown. For each setting, we report the top-k accuracy of the retrosynthesis prediction.

Given Reaction Class

USPTO50k

USPTO50k	Top-1	Top-3	Top-5	Top-10
G2Gs	0.639	0.852	0.904	0.938

Unknown Reaction Class

USPTO50k

USPTO50k	Top-1	Top-3	Top-5	Top-10
G2Gs	0.438	0.677	0.748	0.822