Computational Methodology: The OrbNet Denali data set is meticulously constructed to provide a broad chemical landscape relevant to both biological and organic chemistry. Initially, the ChEMBL27 database serves as a primary source, offering a wealth of chemical structures focused on SMILES strings containing elements frequently found in biomolecules (C, O, N, F, S, Cl, Br, I, P, Si, B, Na, K, Li, Ca, Mg). To maintain manageable complexity, the data set limits molecule sizes to 50 atoms. Strings corresponding to open-shell Lewis structures or those present in a separate validation set (Hutchison conformer benchmark ) are excluded, resulting in a random selection of over 116 943 unique SMILES strings for neutral molecules.