Chainer Chemistry: Chainer extension library for Biology and Chemistry¶
- 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).