docs: add GitHub repo link + citation (public release)

README.md

@@ -49,6 +49,12 @@ domain-adaptive pretraining (DAPT).
 > Designing host-guest systems is slow (days of dry-lab verification per pair);
 > SupraBench probes whether LLMs can reason about these systems directly.
 
+## Links
+
+- 📄 **Paper:** arXiv link coming soon
+- 💻 **Code:** https://github.com/Tianyi-Billy-Ma/SupraBench
+- 🤗 **All datasets:** https://huggingface.co/SupraBench
+
 ## The dataset family
 
 | Dataset | Task | Description |
@@ -137,4 +143,15 @@ articles subject to each article's individual license; molecular structures use
 [PubChem](https://pubchem.ncbi.nlm.nih.gov/) and
 [OPSIN](https://github.com/dan2097/opsin).
 
+## Citation
+
 If you use SupraBench, please cite the paper and the upstream data sources.
+
+```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}
+}
+```