Tutorials and Recipes

• Getting started with building models in OpenChem
  • Loading data
  • Creating PyTorch dataset
  • Creating OpenChem model and specifying parameters
  • Training the model
• GraphCNN for predicting logP
  • Defining node attributes
  • Loading data
  • Defining model architechture
  • Training and evaluating the model
• Tox21 Challenge
  • Loading data
  • Defining evaluation function
  • Defining model architechture
  • Training and evaluating the model