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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.

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

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