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NTXent loss #3409
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NTXent loss #3409
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rbharath
approved these changes
May 25, 2023
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LGTM, feel free to merge in once rebased and tests are clean
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Description
Implements the NTXent loss function for use with multiple conformers. NTXent is a loss function which is used in contrastive learning to compare the two latent representations. It was designed with GNNs in mind. This loss function modifies that based on 3DInfomax to enable using conformers as a set of positive samples, and random other molecules as negative examples.
Type of change
Please check the option that is related to your PR.
Checklist
yapf -i <modified file>
and check no errors (yapf version must be 0.32.0)mypy -p deepchem
and check no errorsflake8 <modified file> --count
and check no errorspython -m doctest <modified file>
and check no errors