Here, we introduce a multitask machine learning framework that predicts the molecular structure (formula and connectivity) of an unknown compound solely based on its 1D 1 H and/or 13 C NMR spectra.
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Department of Chemistry, University of Bergen, Allégaten 41, N-5007 Bergen, Norway *Marco Foscato − Department of Chemistry, University of Bergen, 5020, Bergen, Norway; Email: [email protected] ...