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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,...

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Foilsithe in:Mol Inform
Main Authors: Wu, Stephen, Lambard, Guillaume, Liu, Chang, Yamada, Hironao, Yoshida, Ryo
Formáid: Artigo
Teanga:Inglês
Foilsithe: John Wiley and Sons Inc. 2019
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC7050509/
https://ncbi.nlm.nih.gov/pubmed/31841276
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/minf.201900107
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