LAUSR

Neural Message Passing for NMR Chemical Shift Prediction

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1 Published in 2020 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.0c00195

Abstract: Fast and accurate prediction of NMR spectra enables automatic structure validation and elucidation of molecules on a large-scale. In this paper, we propose an improved method of learning from an NMR database to predict the… read more here.

Keywords: nmr chemical; passing nmr; message passing; neural message ... See more keywords