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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.doi:10.1039/d1sc03343c pmid:34667567 pmcid:PMC8457395 fatcat:dw6oul22pbetjn4b3kthy7z2zq