To reproduce experiments in paper https://arxiv.org/abs/2010.01196

Contents:

• Atom typing recovery experiment.
  • Installation and Imports
  • Get dataset
  • Assign legacy typing
  • Data massaging
  • Defining model
  • Define graph-level loss function
  • Train the model
• Toy experiment: Molecular mechanics (MM) fitting on subsampled PhAlkEthOH dataset.
  • Installation and imports
  • Load dataset
  • Define model
  • Define optimizer
  • Train it!
  • Inspect
• Quantum mechanics (QM) fitting experiment.
  • Installation and imports
  • Load dataset
  • Define model
  • Define optimizer
  • Train it!
  • Inspect