Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

Author:

Guan Yanfei1ORCID,Shree Sowndarya S. V.1ORCID,Gallegos Liliana C.1ORCID,St. John Peter C.2ORCID,Paton Robert S.1ORCID

Affiliation:

1. Department of Chemistry, Colorado State University, Fort Collins, CO, 80523, USA

2. Biosciences Center, National Renewable Energy Laboratory, Golden, CO 80401, USA

Abstract

From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.

Funder

National Science Foundation

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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