Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 218 items • Updated
Datasets:
Solvent uptake and sorption in polymers
polyVERSE polymer data for solvent sorption. Records retain polymer representations, source property names, and available composition or measurement conditions.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-polyverse_solvent_sorption", "000_data")
Where the data comes from
- Original data: https://github.com/Ramprasad-Group/polyVERSE/tree/main/Other/Solvent_Diffusivity_Sorption_MTL_NCM
- Original study: polyVERSE dataset citation
- Original study: https://doi.org/10.1038/s41467-023-40257-2
- Original study: https://doi.org/10.1038/s41524-025-01681-8
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_data |
full | 2,277 | Uptake Sorption(log10) (regression; units not specified) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- all structures readable: All 2,277 SMILES were read with RDKit.
- R² limit 0.66: Across 159 cases of a molecule measured more than once, the spread between repeats is 0.58 times the spread of all values, so even a perfect model reaches an R² of about 0.66. Part of the spread can come from conditions the source does not record.
- 318 labeled molecules: 318 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- Repeated structures at different conditions or compositions are not duplicate measurements.
- Repository code license does not supersede the GTRC data terms.
License
GTRC General Public Use License Agreement; noncommercial resale restrictions; retain complete license
Citation
Cite the original study and data source:
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