README.md

---
license: cc-by-4.0
task_categories:
- image-text-to-text
---

# SupraBench: A Benchmark for Supramolecular Chemistry

**SupraBench** is the first benchmark for evaluating large language models on **supramolecular host–guest chemistry** reasoning. It comprises four fundamental tasks plus an auxiliary vision task, and provides a domain text corpus (SupraPMC) for domain-adaptive pretraining (DAPT).

- 📄 **Paper:** [SupraBench: A Benchmark for Supramolecular Chemistry](https://huggingface.co/papers/2606.13477)
- 💻 **Code:** [GitHub Repository](https://github.com/Tianyi-Billy-Ma/SupraBench)

## Tasks & Datasets

| Dataset | Task | Description |
|---|---|---|
| `bap` | Binding Affinity Prediction | Regress log $K_a$ for a host–guest pair |
| `tbs` | Top-Binder Selection | Pick the strongest binder among 4 candidate guests |
| `sid` | Solvent Identification | 6-way solvent classification from structure |
| `hgd` | Host-Guest Description | Open-ended QA on host/guest property profiles |
| `vqa` | Molecular Identification | Auxiliary vision task: identify a molecule from its image |
| `EU-PMC` | Text corpus | ~16M-token supramolecular corpus for DAPT |
| `Binding-Affinity` | Comprehensive anchor | Per-record binding data + host/guest SMILES, 2D, 3D, environment |

## Sample Usage

The benchmark uses [uv](https://docs.astral.sh/uv/) for dependency management. You can run a task against a model using the following command found in the repository:

```bash
uv run python src/main.py \
    --task-config  configs/tasks/bap_base.yaml \
    --model-config configs/models/openrouter_qwen35_27b.yaml \
    --output-dir   outputs/
```

## Citation

```bibtex
@article{ma2026suprabench,
  title   = {SupraBench: A Benchmark for Supramolecular Host--Guest Chemistry Reasoning in Large Language Models},
  author  = {Ma, Tianyi and Ma, Yijun and Wang, Zehong and Sun, Weixiang and Li, Ziming and Schmidt, Connor R. and Zhang, Chuxu and Webber, Matthew J. and Ye, Yanfang},
  year    = {2026},
  note    = {arXiv preprint, link coming soon}
}
```