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

Yanfei Guan, S. V. Shree Sowndarya, Liliana C. Gallegos, Peter C. St. John, Robert S. Paton
2021 Chemical Science  
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