iQSPR in XenonPy: A Bayesian Molecular Design Algorithm

Abstract

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.