The eigenvalues of the shift tensor are not the only invariant targets to consider; one can train ML models to directly predict the NMR parameters in different conventions outlined in Table . For this purpose, we have selected the DimeNet++ model based on its superior performance on the eigenvalue prediction. Five DimeNet++ models are trained (one for each convention), and, for the ease of comparison, their predictions are converted to the eigenvalues in the standard convention and the two IUPAC recommended conventions (i.e.