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MolecularAI / aizynthtrain

Tools to train synthesis prediction models
Apache License 2.0
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A question regarding ringbreaker reaction template #4

Closed yangxfei closed 10 months ago

yangxfei commented 1 year ago

Hello @SGenheden , I have a question regarding ringbreaker reaction template. Thanks again! Why we need to train the aizynthtrain model respectively for reaction template with ringbreaker=true and false in these two cases? can't we train the model with these two types of reaction templates together?
I guess the reason is that the modeling would be better if we train the model separately with ringbreaker=true or false in these two cases. Thank you very much ;-)

SGenheden commented 11 months ago

Yes, the reason we are training a separate ringbreaker model has been outlined in previous publications. Simply put, the ringbreaker templates are too low ranked by the general model to ever be suggested.

SGenheden commented 10 months ago

Closing due to inactivity