| --- |
| license: cc-by-4.0 |
| task_categories: |
| - image-text-to-text |
| language: |
| - en |
| tags: |
| - chemistry |
| - supramolecular |
| - host-guest |
| - molecular-recognition |
| - visual-question-answering |
| pretty_name: 'SupraBench: Molecular Identification (VQA)' |
| configs: |
| - config_name: default |
| data_files: identification.csv |
| --- |
| |
| # SupraBench: Molecular Identification (VQA) |
|
|
| Auxiliary **vision** task of [SupraBench](https://huggingface.co/SupraBench): given |
| the 2D depiction of a supramolecular host or guest, identify the molecule (its |
| name / alias set, and where available its canonical SMILES). It probes whether |
| multimodal LLMs can ground chemical structure from images alone. |
|
|
| ## Links |
|
|
| - 📄 **Paper:** [`arXiv:2606.13477`](https://arxiv.org/abs/2606.13477) |
| - 💻 **Code:** https://github.com/Tianyi-Billy-Ma/SupraBench |
| - 🤗 **All datasets:** https://huggingface.co/SupraBench |
|
|
| ## Contents |
|
|
| `identification.csv` indexes 1,777 molecule images stored under `images/`. |
|
|
| | column | description | |
| |---|---| |
| | `molecule_id` | integer id; image lives at `images/<molecule_id>.png` | |
| | `image` | relative path to the 2D depiction (`images/<id>.png`) | |
| | `role` | `host` or `guest` | |
| | `names_alias_set` | accepted name / alias set for the molecule | |
| | `cano_smiles` | canonical SMILES (empty where unresolved) | |
|
|
| ## Usage |
|
|
| ```python |
| from huggingface_hub import snapshot_download |
| import pandas as pd, os |
| |
| root = snapshot_download("SupraBench/vqa", repo_type="dataset") |
| df = pd.read_csv(os.path.join(root, "identification.csv")) |
| row = df.iloc[0] |
| print(row["role"], row["names_alias_set"], row["cano_smiles"]) |
| # image path: os.path.join(root, row["image"]) |
| ``` |
|
|
| ## Sources & license |
|
|
| Molecular structures use [PubChem](https://pubchem.ncbi.nlm.nih.gov/) and |
| [OPSIN](https://github.com/dan2097/opsin); binding records derive from |
| [SupraBank](https://suprabank.org/) (CC-BY-4.0). Released under CC-BY-4.0. |
|
|
| ## 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}, |
| eprint = {2606.13477}, |
| archivePrefix = {arXiv}, |
| journal = {arXiv preprint arXiv:2606.13477} |
| } |
| ``` |
|
|
