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Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network
2021
Chemical Science
Preserved Fulltext
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.
doi:10.1039/d1sc03343c
pmid:34667567
pmcid:PMC8457395
fatcat:dw6oul22pbetjn4b3kthy7z2zq