1. iQSPR in XenonPy: A Bayesian Molecular Design Algorithm.
- Author
-
Wu S, Lambard G, Liu C, Yamada H, and Yoshida R
- Subjects
- Polymers chemical synthesis, Polymers chemistry, Algorithms, Bayes Theorem, Software
- 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., (© 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.)
- Published
- 2020
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