polyVERSE polymer data for charge injection. 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_charge_injection", "000_data")

Where the data comes from

Original data: https://github.com/Ramprasad-Group/polyVERSE/tree/main/Other/charge_injection_barrier
Original study: Polymer charge injection barriers
Original study: Novel high voltage polymer insulators using computational and data-driven techniques

Tables

Config	Splits	Rows	Targets
`000_data`	full	1,826	`eib` (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

computed: Labels are computed (for example DFT or molecular dynamics).
all structures readable: All 1,826 SMILES were read with RDKit.
1 stereoisomer set in a sample: Groups of stereoisomers among 20,000 sampled structures. The dataset is too large to compare all their values.
1 extreme value: 1 of 1,826 values lies more than 6 robust standard deviations from the median of their target (on a log scale when values span 1,000-fold or more). They are often typing or unit mistakes, and sometimes real; look at them before training.
1,826 labeled molecules: 1,826 molecules have a label.
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

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Polymer charge injection barriers