Predictive Modeling of NMR Chemical Shifts without Using Atomic-Level Annotations.

Journal of Chemical Information and Modeling
Seokho KangYoun-Suk Choi

Abstract

Recently, machine learning has been successfully applied to the prediction of nuclear magnetic resonance (NMR) chemical shifts. To build a prediction model, the existing methods require a training data set that comprises molecules whose NMR-active atoms are annotated with their chemical shifts. However, the laborious task of atomic-level annotation must be manually conducted by chemists. Thus, it becomes difficult to perform large-scale annotation. To address this issue, we propose a weakly supervised learning method to enable the predictive modeling of NMR chemical shifts without requiring explicit atomic-level annotations in the training data set. For the training data set, the proposed method only requires the annotation of chemical shifts at the molecular level. As a prediction model, we build a message passing neural network (MPNN) that predicts the chemical shifts of individual NMR-active atoms in a molecule. Using a loss function that is invariant to the permutation of atoms in a molecule, the model is trained in a weakly supervised manner to minimize the molecular-level difference between a set of predicted chemical shifts and the corresponding set of actual chemical shifts across the training data set. Accordingly, dur...Continue Reading

References

Oct 25, 2000·Journal of Chemical Information and Computer Sciences·J MeilerM Will
Jan 25, 2002·Analytical Chemistry·João Aires-de-SousaJohann Gasteiger
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Christoph SteinbeckStefan Kuhn
May 25, 2004·Journal of Chemical Information and Computer Sciences·Yuri Binev, João Aires-de-Sousa
May 25, 2004·Journal of Chemical Information and Computer Sciences·Yuri BinevJoão Aires-de-Sousa
Oct 25, 2007·Journal of Chemical Information and Modeling·Yuri BinevJoão Aires-de-Sousa
Feb 26, 2008·Journal of Chemical Information and Modeling·K A BlinovA J Williams
Aug 8, 2019·Journal of Cheminformatics·Eric Jonas, Stefan Kuhn
Apr 7, 2020·Journal of Chemical Information and Modeling·Youngchun KwonSeokho Kang

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Citations

Apr 8, 2021·The Journal of Physical Chemistry Letters·Herim Han, Sunghwan Choi
Nov 13, 2020·Analytical Chemistry·Arthur S EdisonSicong Zhang
Sep 4, 2021·Chemical Science·Ziyue YangAndrew D White

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