Name: rQM9 Extended ID: rQM9__Zeng-Jin-Karypis-Transtrum-Tadmor-Hennig-Roitberg-Martiniani-Liu__DS_qpqczxvnj5bo_0 Description: 133885 molecular structures from the QM9 with revised bond and charges in the SDF format. Bond information can be gathered from the metadata column of the parquet files, a map where the key bonds contains the bond indices as they appear in the final rows of an SDF molecule block. If additional charges are present, these are contained under the key charge_info. rQM9 is derived from DeepChem's QM9 SDF dataset and rectifies the original dataset's net-charge discrepancies and invalid bond orders by enforcing correct valency-charge configurations. Nevertheless, a subset of molecules remains problematic, as they either fail RDKit sanitization or fragment into multiple components. The zero-based indices of these unresolved molecules are provided in a NumPy file in the original data file. Authors: Cheng Zeng Jirui Jin George Karypis Mark Transtrum Ellad B. Tadmor Richard G. Hennig Adrian Roitberg Stefano Martiniani Mingjie Liu DOI: None Calculated Property Types: Elements: C (35.16%) F (0.14%) H (51.09%) N (5.8%) O (7.81%) Methods: DFT-B3LYP Software: Gaussian 09 Number of Configurations: 133,885 Number of Atoms: 2,407,753 Publication Link: https://doi.org/10.48550/arXiv.2505.21469 Data Source Link: https://huggingface.co/datasets/colabfit/rQM9