Table · dataset · 2025
MolPILE dataset
Listed in Hugging Face Datasets
Description
MolPILE dataset ArXiv preprint: "MolPILE - large-scale, diverse dataset for molecular representation learning" J. Adamczyk, J. Poziemski, F. Job, M. Król, M. Makowski GitHub repository: github.com/scikit-fingerprints/MolPILE_dataset Description MolPILE is a large-scale molecular dataset designed for pretraining and evaluating machine learning models in cheminformatics. It is compiled from several major chemical databases: UniChem, PubChem, Mcule, ChemSpace… See the full description on the dataset page: huggingface.co/datasets/scikit-fingerprints/MolPILE.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/scikit-fingerprints/MolPILE ↗
landing page · from Hugging Face
Documentation and papers
- arXiv:2509.18353 arxiv.org/abs/2509.18353 ↗
publication · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/scikit-fingerprints/MolPILE ↗
metadata API · from Hugging Face
Topics
- Stated by source
- text
- From keywords
- Chemistry · Computer Science & AI · Life Sciences
- Inferred from text
- Medicinal and biomolecular chemistry 70%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | scikit-fingerprints/MolPILE | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].anzsrc:group:3404 | enrichment · Hugging Face | taxonomy-embedding@1.1.0 | title+keywords+description (70%) |
| concepts[field].local:field:chemistry | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['chemistry'] |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['biology'] |
| concepts[modality].hf_modality:text | source · Hugging Face | connector:huggingface@1.0.0 | |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |