Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts
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We present a protocol that combines the support vector machine (SVM) model with accurate 13C chemical shift calculations at the xOPBE/6-311+G-(2d,p) level of theory, denoted as SVM-M (i.e., SVM for magnetic property). We show here that this SVM-M protocol is a... ...
