Computational Methodology: The construction of the QMugs data set involved a multi-step process designed to capture a comprehensive picture of druglike molecules at both the structural and QM level. The first step focused on data extraction and SMILES processing where molecules were selected from ChEMBL database based on specific criteria, including having welldefined single-protein targets and associated activity information. This ensures the molecules hold potential relevance for drug discovery. Following extraction, the data underwent a series of cleaning steps. Molecules were neutralized to remove charged states, and extraneous components like salts and solvents were eliminated. Additionally, outlier removal techniques filtered out fragments, molecules with extreme atom counts (outside the range of 3-100 heavy atoms), and those with unaddressed radical species or persistent net charges.