--- a +++ b/doc/source/benchmark/retrosynthesis.rst @@ -0,0 +1,35 @@ +Retrosynthesis +============== + +.. include:: ../bibliography.rst + +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 | ++----------------+-------+-------+-------+--------+ \ No newline at end of file