Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
PI1M v2
Approximately one million generated polymer repeat units, with heuristic synthetic accessibility scores in v2; no experimental property labels.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-pi1m", "000_PI1M_v2")
Where the data comes from
- Original data: https://github.com/RUIMINMA1996/PI1M
- Original study: PI1M: A Benchmark Database for Polymer Informatics
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_PI1M_v2 |
full | 988,775 | none |
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
- predicted: Source label origin.
- 0.7% unparseable: Molecular structure parsing results.
Dataset notes
- Generated from a model trained on about 12,000 PoLyInfo polymers; not one million measured polymers.
- SA scores are heuristic computed estimates, not measured synthetic success.
- Repository MIT license and academic-purpose README statement require reconciliation.
License
MIT repository; README additionally says academic purpose only; clarify before nonacademic reuse
Citation
Cite the original study and data source:
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