Add dataset card: metadata, paper link, schema, usage (supersedes PR)

README.md

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+---
+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}
+}
+```