Molecular Datasets
Collection
Small-molecule and polymer datasets with provenance and quality tags. Start from molecular-datasets-index. • 88 items • Updated
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polyVERSE electron affinity
Original polyVERSE task table; original structure fields, sample conditions and target names retained.
Processed copy of polyverse_electron_affinity 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/Ramprasad-Group/polyVERSE/tree/main/Other/Electron_Affinity
- Original study: polyVERSE electron affinity
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).
- warn: 368 labeled molecules. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_data |
full | 368 | value (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("polyverse_electron_affinity")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-polyverse_electron_affinity", "000_data")
Known issues
- Task-specific provenance and units must be taken from original column names and adjacent README.
- 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
Access is gated on accepting these noncommercial terms. This repository contains modified copies (canonicalized structures, split files) made by the molecular datasets collection; the original license file is included unchanged.
Citation
Cite the original study and data source:
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