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Datasets:
liuganghuggingface
/
moldata-polyverse

Tasks:
Tabular Regression
Modalities:
Tabular
Text
Formats:
parquet
Size:
10K - 100K
Tags:
chemistry
molecules
polymers
electronic
2026
active-learning
Libraries:
Datasets
pandas
Polars
License:
Dataset card Data Studio Files
xet
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polyVERSE polymer property database

Polymer properties compiled by the Ramprasad group, one config per property family; gated under the GTRC noncommercial license.

Part of the Molecular Datasets collection.

Get started 

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-polyverse", "anion_aging")

Where the data comes from

Tables

Config Contents Grade Splits Rows Targets
anion_aging Anion-exchange membrane conductivity aging care full 2,150 value (regression; units not specified)
anion_uptake Anion-exchange membrane conductivity, uptake and swelling care full 1,018 value (regression; units not specified)
atomization polyVERSE atomization enthalpy ready full 390 value Atomization enthalpy (regression; eV/atom)
bandgap_chain polyVERSE chain band gap ready full 4,209 bandgap_chain Band gap (single chain) (regression; units not specified)
bandgap_crystal polyVERSE crystalline band gap ready full 236 bandgap_crystal Band gap (crystal) (regression; units not specified)
charge_injection Polymer charge injection barriers ready full 1,826 eib Electron injection barrier (regression; units not specified)
chi Flory–Huggins interaction parameters care full 1,586 chi Flory–Huggins interaction parameter (χ) (regression; dimensionless)
cohesive polyVERSE cohesive energy density care full 294 value_COE Cohesive energy density (regression; cal/cm^3)
electrical polyVERSE electrical conductivity ready full 398 log10 of electrical_conductivity (S/cm) Electrical conductivity (regression; units not specified)
electron_affinity polyVERSE electron affinity ready full 368 value Electron affinity (regression; units not specified)
gas_transport polyVERSE gas transport and expanded polymer–solvent transport care full 7,826 value (regression; units not specified)
gas_transport_long polyVERSE gas transport and expanded polymer–solvent transport care full 6,788 value (log) (regression; units not specified)
ionization polyVERSE ionization energy ready full 370 value Ionization energy (regression; units not specified)
melt_viscosity Polymer melt viscosity care full 1,959 Melt_Viscosity Melt Viscosity (regression; Poise)
rop_enthalpy Ring-opening polymerization enthalpy care full 459 roe_kj/mol Ring-opening polymerization enthalpy (regression; kJ/mol)
solar Polymer organic solar cells care full 422 PCE Power conversion efficiency (regression; %), Jsc Short-circuit current density (regression; mA/cm^2), Voc Open-circuit voltage (regression; V), FF Fill factor (regression; fraction)
solvent_diffusion Solvent diffusivity in polymers care full 3,044 Target Diffusivity Value(log10) Solvent diffusivity (regression; units not specified)
solvent_sorption Solvent uptake and sorption in polymers care full 2,277 Uptake Sorption(log10) Solvent uptake (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.

Files and modalities

Modality Where Content
source files files/thermosets/LICENSE (0 MB) Original source file in its native format.
source files files/thermosets/README.md (0 MB) Original source file in its native format.
source files files/thermosets/data.csv (0 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-polyverse", "files/thermosets/LICENSE", repo_type="dataset")

Data quality

Each config is graded on its own (Grade column above); metadata.json lists each config's quality tags.

Dataset notes

  • Repeated structures at different conditions or compositions are not duplicate measurements.
  • Repository code license does not supersede the GTRC data terms.
  • The expanded transport release includes solvents and nonstandard polymer pseudoatoms ([g], [t], [d], [e]); this collection reads them as attachment points ([*]).
  • gas_transport_long.csv and the expanded data.csv share some measurements.
  • property identifies gas/solvent, transport endpoint, and experimental versus simulated origin.
  • Aug=0 identifies original measurements; Aug=1 identifies fitted augmentation.
  • Sample_Type and Weight 1/Weight 2 describe blends and copolymers.
  • Literature records were extracted with LLM assistance and include original DOI and device-processing context.
  • Experimental Selector and Simulated Selector identify measured and MD-derived labels.

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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