What is XenonPy project¶
XenonPy is a Python library that implements a comprehensive set of machine learning tools for materials informatics. Its functionalities partially depend on Python (PyTorch) and R (MXNet). The current release (v0.2.1, 2019/2/20) is a prototype version, which provides some limited modules:
- Interface to public materials database
- Library of materials descriptors (compositional/structural descriptors)
- Pretrained model library XenonPy.MDL (v0.1.0b, 2018/12/25: more than 10,000 models in 35 properties of small molecules, polymers, and inorganic compounds)
- Machine learning tools.
- Transfer learning using the pretrained models in XenonPy.MDL
XenonPy has a rich set of tools for various materials informatics applications.
The descriptor generator class can calculate several types of numeric descriptors from
By using XenonPy’s built-in visualization functions, the relationships between descriptors and target properties can be easily shown in a heatmap.
Transfer learning is an important tool for efficient application of machine learning methods to materials informatics. To facilitate the widespread use of transfer learning, we have developed a comprehensive library of pre-trained models, called XenonPy.MDL. This library provides simple API that allows users to fetch the models via a http request. For the ease of using the pre-trained models, some useful functions are also provided.
See Features for details
Some samples are available here: https://github.com/yoshida-lab/XenonPy/tree/master/samples
- Indices and tables
- Contribution guidelines
Yamada, H., Liu, C., Wu, S., Koyama, Y., Ju, S., Shiomi, J., Morikawa, J., Yoshida, R. Transfer learning: a key driver of accelerating materials discovery with machine learning, in preparation.