molecular-property

There are 2 repositories under molecular-property topic.

  • ajz34/Py_xDH

    Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

    Language:Python595314
  • PAR-NeurIPS21

    tata1661/PAR-NeurIPS21

    Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".

    Language:Python45598