New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Question about chirality and model results from paper #59

Open

kosonocky opened this issue Jul 26, 2023 · 0 comments

kosonocky commented Jul 26, 2023

Hi,

ChemBERTa was trained on achiral canonicalized molecules, as evidenced by the achiral canonicalized dataset.

The MoleculeNet fine-tuning datasets in the paper contain chiral molecules. How was this addressed?

Did you canonicalize the chiral molecules to make them achiral canonicalized? What about duplicates? (since there are stereoisomers)

Or, did you just inference on the chiral strings? This would certainly cause some problems.

I didn't see any mention of this in the paper.

Please let me know,
Clay

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment