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graph-learning

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yuanqing-wang
yuanqing-wang commented May 17, 2020

I think it's time, for the sake of scaling this up to more systematic experiments, to restructure this project.

The primary challenge I realized when designing experiments and structuring the current project is that, there are too many parts in this streamline that we want to model. Specifically:

  • molecule object (rdkit.Molecule, openeye.GraphMol, or openforcefield.Molecule)

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