MDNNSynergy

[Framework of MDNNSyn]

Requirements

• python 3.7
• deepchem >= 2.5
• numpy >= 1.19
• pandas >= 1.3
• pytorch >= 1.8.0
• pytorch geometric >= 2.0.0
• scikit-learn >= 1.0.2
• rdkit >= 2020.09.1

Usage

  cd Model/MDNNSyn
  # for classification experiment
  python main.py
  # for regression experiment
  python main_reg.py