Computational Methodology: The creation of the QM1B data set commenced with 1.09 million SMILES strings sourced from the GDB-11 database, focusing on molecules with 9-11 heavy atoms. Subsequently, hydrogen atoms were added to these molecules using RDKit. Each molecule underwent the generation of up to 1000 conformers employing the ETKDG algorithm within RDKit. This process yielded a total of 305.8 million, 568.7 million, and 205.4 million conformers for molecules with 9, 10, and 11 heavy atoms, respectively. Utilizing PySCF IPU , HOMO-LUMO energies were computed for the resulting one billion conformers. Notably, a trade-off was made between data set size and data quality (DFT accuracy) to achieve the extensive data set size. Consequently, the DFT calculations (B3LYP/STO-3G) employed in QM1B may exhibit less accuracy compared to other data sets such as QM9 and PC9.