MOLNET_PR_TEMPLATE.md

Pull Request Template for contributing a new dataset to MoleculeNet

Dataset information

• Dataset :
• Data Type :
  • Molecules (SMILES, 3D coordinate)
  • Inorganic crystals (Composition, 3D coordinate)
  • Other
• Task Type :
  • Regression
  • Classification
  • Other
• The number of Data :
• The number of Tasks :
• Recommended split :
  • Random
  • Stratified
  • Scaffold (for molecules)
• Recommended metrics :
  • MAE
  • RMSE
  • R^2
  • PRC-AUC
  • PRC-AUC

Reference