A kernel ridge regression model trained on DFT-computed NMR parameters predicts 1H and 13C shifts and 1JCH couplings with errors comparable to DFT, fast enough for routine 3D structure screening.
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IMPRESSION -- Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy
A kernel ridge regression model trained on DFT-computed NMR parameters predicts 1H and 13C shifts and 1JCH couplings with errors comparable to DFT, fast enough for routine 3D structure screening.