liuganghuggingface/moldata-qmugs_summary
QMugs full molecular property summary Complete summary.csv property table from the original ETH Zurich QMugs archive: about two million conformers from more than 665,000 ChEMBL compounds. The conformer SDFs are acquired as a modality file; vibration and multi-terabyte wavefunction artifacts are not. Processed copy of qmugs_summary from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source… See the full description on the dataset page: https://huggingface.co/datasets/liuganghuggingface/moldata-qmugs_summary
| Author / organization | liuganghuggingface |
|---|---|
| License (as declared) | cc-by-sa-3.0 |
| Downloads | 0 (as reported by Hugging Face) |
| Likes | 1 |
| Created | 22 October 2026 |
| Last updated at source | 22 October 2026 |
Recent changes
- 22 Oct 2026 License: none → cc-by-sa-3.0
- 22 Oct 2026 Description: none → QMugs full molecular property summary Complete summary.csv property table from the original ETH Zurich QMugs archive: about two million conformers from more than 665,000 ChEMBL compounds. The conformer SDFs are acquired as a modality file;
- 22 Oct 2026 Topics added task_categories:tabular-regression, chemistry, molecules, small-molecules, quantum-chemistry, conformers, dft, gfn2-xtb, md, metadynamics, multifidelity, omegab97x-d-def2-svp, regression
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