DGL-LifeSci: Bringing Graph Neural Networks to Chemistry and Biology

DGL-LifeSci is a python package for applying graph neural networks to various tasks in chemistry and biology, on top of PyTorch and DGL. It provides:

  • Various utilities for data processing, training and evaluation.

  • Efficient and flexible model implementations.

  • Pre-trained models for use without training from scratch.

We cover various applications in our examples, including:

Get Started

Follow the instructions to install DGL.

Free software

DGL-LifeSci is free software; you can redistribute it and/or modify it under the terms of the Apache License 2.0. We welcome contributions. Join us on GitHub.