XenonPy

XenonPy is a Python library with implemented machine learning tools for materials informatics. It provides a library to compute material descriptors using compositional, structural, and RDKit descriptors. The library also has a heat map visualization function to help users easily understand the correlation between the descriptors and the desired properties. Pre-trained models using neural networks are available to predict various compound properties, and a framework for transition learning is also provided. Combining with iqspr, it is also possible to search for unknown materials with desired properties.