Computational Methodology: The construction of the PubChemQC database involved several essential steps. Firstly, data acquisition was carried out by downloading public structure data files (SDFs) from the PubChem Project FTP site,[102] each containing information like InChI, SMILES representations, and molecular weight for around 25,000 molecules. Data preprocessing followed, retaining only relevant data (CID, InChI, and weight) for the database and excluding molecules with missing CIDs, unsuitable structures (molecules with η 5 bonds, ionic salts, water mixtures etc.) or isotopic variations. All molecules were considered neutral.