To compare the quality of simulated HSQC spectra, we filtered out molecules with a molecular weight greater than 500 g/mol, a s larger molecules require substantial computational resources for DFT calculations. Additionally, we removed molecules containing hea vy elements such as iodine, which were not compatible with the chosen DFT basis set. The remaining dataset of 848 molecules comprises small molecules with an average weight of 204 g/mol and a standard deviation of 95 g/mol, containing atoms H, C, O, S, P, Cl, Br, a nd F. The molecular weight distribution of the full dataset and the atom count of the atoms within all molecules are illustrated in Supplementary Figure .