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kaist-amsg / LocalRetro

Retrosynthesis prediction for organic molecules with LocalRetro
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why not set use_symbol: False by default when extract retro template? #18

Closed queliyong closed 1 year ago

queliyong commented 1 year ago

Hi， I note that when set use_symbol: False ,the templates extracted are more general, and the number of templates are much smaller, can this setting help improve the prediction performance? But the default setting is "use_symbol: True", is there any reason that you did not use the more general templates? Thanks.

shuan4638 commented 1 year ago

I tried to set the use_symbol flag to True before and trained LocalRetro with these general templates, the the performance actually decreased by certain reasons. So I eventually set it to True and that is what I described in the JACS Au paper.

I believe there should be some ways to adopt these general templates on LocalRetro with some proper changes in model architecture or other technics. It's a good idea to test it out.

queliyong commented 1 year ago

Thanks a lot.