Computational Methodology: The data generation process for the GEOM data set involved several key steps. It began with SMILES pre-processing, where SMILES strings were converted to their canonical forms using RDKit to ensure consistency across the dataset. For drug molecules found in clusters (e.g., with counter-ions or salts), de-salting procedures were applied to isolate the main compound and adjust its ionization state. This step ensured uniform molecular representation across multiple sources.