Computational Methodology: To generate QM7-X data set, researchers first used the GDB13 database to identify all possible structures (constitutional/structural isomers and stereoisomers) for molecules with up to seven non-hydrogen atoms. Using SMILES strings, initial 3D structures were obtained using MMFF94 force field followed by conformational isomer search using Confab to generate various conformers for each molecule. All structures were re-optimized at DFTB3+MBD level theory. The lowestenergy structure was selected as the first conformer, and additional structures with RMSD (root mean square deviation) larger than 1.0 Å from existing conformers were included.