iQSPR in XenonPy: A Bayesian Molecular Design Algorithm

iQSPR is an inverse molecular design algorithm based on Bayesian inference that was developed in our previous study. Here, the algorithm is integrated in Python as a new module called iQSPR‐X in the all‐in‐one materials informatics platform XenonPy. Our new software provides a flexible, easy‐to‐use, and extensible platform for users to build customized molecular design algorithms using pre‐set modules and a pre‐trained model library in XenonPy. In this paper, we describe key features of iQSPR‐X and provide guidance on its use, illustrated by an application to a polymer design that targets a specific range of bandgap and dielectric constant.