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