To predict atom-level and bond-level targets, we selected three benchmark datasets. The framework we used to predict atomic and bond properties in Chemprop was based on modifications made to the approach developed by Guan et al. They published a dataset of shielding constants, bond length, and bond orders. Those molecules were optimized using GFN2-xTB and subjected to population analysis using the B3LYP/def2-SVP level of theory.