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research article

Chemical shifts in molecular solids by machine learning

Paruzzo, Federico M.  
•
Hofstetter, Albert  
•
Musil, Félix  
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2018
Nature Communications

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the ability to calculate them, which comes at the cost of high accuracy first-principles calculations. Machine learning has recently emerged as a way to overcome the need for quantum chemical calculations, but for chemical shifts in solids it is hindered by the chemical and combinatorial space spanned by molecular solids, the strong dependency of chemical shifts on their environment, and the lack of an experimental database of shifts. We propose a machine learning method based on local environments to accurately predict chemical shifts of molecular solids and their polymorphs to within DFT accuracy. We also demonstrate that the trained model is able to determine, based on the match between experimentally measured and ML-predicted shifts, the structures of cocaine and the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid.

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Type
research article
DOI
10.1038/s41467-018-06972-x
Web of Science ID

WOS:000448575700004

Author(s)
Paruzzo, Federico M.  
Hofstetter, Albert  
Musil, Félix  
De, Sandip  
Ceriotti, Michele  
Emsley, Lyndon  
Date Issued

2018

Publisher

Nature Research

Published in
Nature Communications
Volume

9

Issue

1

Article Number

4501

Note

This article is licensed under a Creative Commons Attribution 4.0 International License.

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
LRM  
FunderGrant Number

H2020

ERC 677013-HBMAP

Available on Infoscience
November 20, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/163264
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