liuganghuggingface/moldata-vipea

VIPEA polymer ensemble electronic properties

Aldeghi and Coley polymer ensemble electronic-property data, preserving copolymer architecture and monomer components.

Processed copy of vipea from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.

Where the data comes from

• Original data: https://github.com/coleygroup/polymer-chemprop-data
• Original study: A graph representation of molecular ensembles for polymer property prediction

Data quality

Grade: ready (rough; rules on the hub page).

• info: computed. Label origin from the source's tags.
• good: valid structures. Rows RDKit cannot parse (kept in quarantine).
• good: 100% label coverage. Median share of molecules labelled per task; missing labels are unmeasured, not negative.
• good: 6,138 molecules per task. Median molecules with a label per task.

Tables

Config	Splits	Rows	Targets
000_dataset	full	42,966	EA (eV) (regression, not_verified), IP (eV) (regression, not_verified), EA vs SHE (eV) (regression, not_verified), IP vs SHE (eV) (regression, not_verified)

data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.

Load

from torch_molecule.datasets import load_dataset
data = load_dataset("vipea")

from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-vipea", "000_dataset")

Known issues

• Ensemble input syntax is not a single molecule SMILES; preserve composition and connectivity weights.
• EA/IP energy references must be retained; values relative to SHE differ from vacuum references.

License

MIT

Citation

Cite the original study and data source:

• A graph representation of molecular ensembles for polymer property prediction