IQSPR in XenonPy: A Bayesian Molecular Design Algorithm.
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ABSTRACT:
SUBMITTER: Wu S
PROVIDER: S-EPMC7050509 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
Publications
iQSPR in XenonPy: A Bayesian Molecular Design Algorithm.
Wu Stephen S Lambard Guillaume G Liu Chang C Yamada Hironao H Yoshida Ryo R
Molecular informatics 20191105 1-2
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 ...[more]
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