liuganghuggingface/moldata-qm7_reference_matrix

QM7 full original matrix reference

QM7 full original matrix reference; complete source artifact.

Processed copy of qm7_reference_matrix from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.

Where the data comes from

• Original data: https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm7.mat
• Original study: Rupp et al. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning (2012)

Data quality

Grade: unmeasured (rough; rules on the hub page).

• info: computed. Label origin from the source's tags.

Modalities

Besides SMILES and labels:

Modality	Where	Content
source files	files/qm7.mat (18 MB)	Original file, unchanged. No SMILES table was built from it.

Files are copied unchanged from the original source:

from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-qm7_reference_matrix", "files/qm7.mat", repo_type="dataset")

Known issues

• Complete 7165-record reference containing Coulomb matrices, atomic coordinates and atomization energies. The separate DeepChem SMILES CSV contains only 6834 rows. Do not infer row alignment with a filtered SMILES table without original identifiers.

License

Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm7.mat) for its terms before reuse.

Citation

Cite the original study and data source:

• Rupp et al. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning (2012)
• Wu et al. MoleculeNet: a benchmark for molecular machine learning (2018)
• DeepChem quantum dataset documentation