Rapid prediction of NMR spectral properties with quantified uncertainty.

Journal of Cheminformatics
Eric Jonas, Stefan Kuhn

Abstract

Accurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of both [Formula: see text]   and [Formula: see text] nuclei which exceeds DFT-accessible accuracy for [Formula: see text] and [Formula: see text] for a subset of nuclei, while being orders of magnitude more performant. Our method produces estimates of uncertainty, allowing for robust and confident predictions, and suggests future avenues for improved performance.

References

Apr 29, 2015·Progress in Nuclear Magnetic Resonance Spectroscopy·Klaus Zangger
Nov 18, 2015·Journal of Chemical Theory and Computation·Eugene E Kwan, Richard Y Liu
Nov 18, 2017·Chemical Science·Michael GasteggerPhilipp Marquetand
Apr 10, 2018·Chemical Science·Zhenqin WuVijay Pande
Oct 31, 2018·Nature Communications·Federico M ParuzzoLyndon Emsley

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Citations

Sep 16, 2020·Angewandte Chemie·Philipp M Pflüger, Frank Glorius
Jun 17, 2020·Physical Chemistry Chemical Physics : PCCP·Dimitrios KilymisCéline Merlet
Nov 17, 2020·Magnetic Resonance in Chemistry : MRC·Mikhail Elyashberg, Dimitris Argyropoulos
Apr 8, 2021·The Journal of Physical Chemistry Letters·Herim Han, Sunghwan Choi
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wolfgang Robien
Apr 7, 2020·Journal of Chemical Information and Modeling·Youngchun KwonSeokho Kang
Jul 22, 2020·Journal of Chemical Information and Modeling·Seokho KangYoun-Suk Choi
Sep 4, 2021·Chemical Science·Ziyue YangAndrew D White
Sep 5, 2021·Magnetic Resonance in Chemistry : MRC·Stefan KuhnRicardo Moreira Borges
Nov 18, 2021·Magnetic Resonance in Chemistry : MRC·Eric JonasNils Schlörer

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Methods Mentioned

BETA
NMR
nuclear magnetic resonance

Software Mentioned

HOSE
Ab
Initio
RDKit
GNN
NMRShiftDB
GNNs

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