Chainer Chemistry: Chainer extension library for Biology and Chemistry

Chainer Chemistry is a collection of tools to train and run neural networks for tasks in biology and chemistry using Chainer .


  • State-of-the-art deep learning neural network models (especially graph convolutions) for chemical molecules (NFP, GGNN, Weave, SchNet etc.)
  • Preprocessors of molecules tailored for these models
  • Parsers for several standard file formats (CSV, SDF etc.)
  • Loaders for several well-known datasets (QM9, Tox21 etc.)

Introductory to deep learning for molecules and Chainer Chemistry is also available here (SlideShare).