G2Gs retrosynthesis performance can not be reproduced? about torchdrug

[KiddoZhu]

Hi! G2Gs is reproducible. Please refer to the results here https://torchdrug.ai/docs/benchmark/retrosynthesis.html

In the tutorial, we reduce the computation cost for fast demonstration. If you want to reproduce the result, you need to use at least 100 and 50 epochs for training center identification and synthon completion respectively. You also need to spend much more budget for beam search, like center_topk=3, num_synthon_beam=10, max_prediction=20.

[chaoyan1037]

Thanks for the help! Will try it!

[DimGorr]

Hi! @chaoyan1037 have you eventually tried to reproduce it? And if yes have you obtained the desired results? I'm asking because personally I faced an obstacle:)