dataset dict | links dict | modalities list | quality dict | tables list |
|---|---|---|---|---|
{
"id": "qm7_reference_matrix",
"title": "QM7 full original matrix reference",
"description": "The original 7,165-record QM7 matrix dataset, including molecular geometry representations and atomization-energy labels. Suitable for reproducing matrix-based QM7 benchmarks.",
"domain": "small_molecules",
"categor... | {
"studies": [
{
"title": "Rupp et al. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning (2012)",
"url": "https://doi.org/10.1103/PhysRevLett.108.058301"
}
],
"original_data": "https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm7.mat",
"redistributor"... | [
{
"kind": "file",
"modality": "source files",
"path": "files/qm7.mat",
"url": "https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm7.mat",
"description": "Original source file in its native format.",
"bytes": 17884280
}
] | {
"grade": "unmeasured",
"tags": [
{
"key": "origin",
"level": "info",
"label": "computed",
"detail": "Labels are computed (for example DFT or molecular dynamics)."
}
]
} | [] |
QM7 full original matrix reference
The original 7,165-record QM7 matrix dataset, including molecular geometry representations and atomization-energy labels. Suitable for reproducing matrix-based QM7 benchmarks.
Part of the Molecular Datasets collection.
Get started
Original files are available in their native formats.
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)
Files and modalities
| Modality | Where | Content |
|---|---|---|
| source files | files/qm7.mat (18 MB) |
Original source file in its native format. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-qm7_reference_matrix", "files/qm7.mat", repo_type="dataset")
Data quality
- computed: Labels are computed (for example DFT or molecular dynamics).
Dataset notes
- The original reference has 7,165 records with Coulomb matrices, coordinates, and energies. The separate DeepChem SMILES table has 6,834 rows and uses original identifiers.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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