SupraBench/vqa
SupraBench: Molecular Identification (VQA) Auxiliary vision task of 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 💻 Code: https://github.com/Tianyi-Billy-Ma/SupraBench 🤗 All datasets: https://huggingface.co/SupraBench… See the full description on the dataset page: https://huggingface.co/datasets/SupraBench/vqa.
SupraBench: Molecular Identification (VQA)
Auxiliary vision task of 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`
- 💻 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/.
Usage
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 and OPSIN; binding records derive from SupraBank (CC-BY-4.0). Released under CC-BY-4.0.
Citation
@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}
}