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LBANN Implementation of DPMNN on CSD-10K Data

Open szaman19 opened this issue 2 years ago • 0 comments

Model implementation following chemprop

Associated paper: Analyzing Learned Molecular Representations for Property Prediction

  • [x] Implemented D MPNN with dual graph
  • [x] Test on CSD molecules
  • [x] Add preperateData.py

szaman19 avatar Oct 23 '23 16:10 szaman19