A library for training and deploying machine learning models on Amazon SageMaker

This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional neural network (CNN) for proteins.

Deep networks for protein functional inference

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

Example 📓 Jupyter notebooks that demonstrate how to build, train, and deploy machine learning models using 🧠 Amazon SageMaker.