jablonkagroup/ChemFuse

---
license: mit
language:
- en
size_categories:
- 1M<n<10M
---

# ChemFuse Datasets

This repository contains the datasets used for training, evaluation, and downstream tasks in the ChemFuse.

## Unlabelled Polymer Dataset

The [polymer dataset](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/polymer_data) contains unlabelled polymer entries with three different identifiers: PSMILES, BigSMILES, and polymer names.

## Downstream Property Datasets

Each downstream dataset includes property labels along with the corresponding learned embeddings.

### Polymers

- [**Glass transition temperature**](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/polymer_glass_transition_temperature) — with PSMILES and BigSMILES embeddings

### Molecules

- [**Melting point**](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/molecule_melting_point) — with SMILES and HNMR embeddings
- [**Solubility**](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/solubility) ([AqSolDB](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/solubility_aquasoldb)) — with SMILES and HNMR embeddings
- [**Quantitative estimation of drug-likeness**](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/quantitative_estimation_drug_likeliness) — with SMILES and HNMR embeddings

### Metal–Organic Frameworks (MOFs)

- [**Methane deliverable capacity**](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/methane_deliverable_capacity) — with MOFid and pXRD embeddings
- [**Largest cavity diameter**](https://huggingface.co/datasets/jablonkagroup/ChemFuse/tree/main/largest_cavity_diameter) — with MOFid and pXRD embeddings

## Citation

If you use these datasets in your work, please cite:

```bibtex
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```