Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties

Andrew D. McNaughton, Rajendra P. Joshi, Carter R. Knutson, Fnu Anubhav, Kevin J. Luebke, Jeremiah P. Malerich, Peter B. Madrid, Neeraj Kumar. Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties. Journal of Chemical Information and Computer Sciences, 63(5):1462-1471, March 2023. [doi]

Abstract

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