Add paper citation to main README

README.md

@@ -206,8 +206,23 @@ CupOFMoCA/
     src/                     DeFoG, target builders, and classifiers
 ```
 
-## Citation and license
+## Citation
 
-Citation metadata is available in [`CITATION.cff`](CITATION.cff). The CupOFMoCA code is
-released under Apache-2.0. Third-party code and downloaded model artifacts retain their
-respective terms, which are recorded in the modality-specific `NOTICE` files.
+Please cite the CupOFMoCA paper when using this code or the released model artifacts.
+
+```bibtex
+@inproceedings{zhang2026cupofmoca,
+  title     = {CupOFMoCA: Coupled Objective-Guided Discrete Flows for Molecular Conjugate Assembly},
+  author    = {Zhang, Ruoxi Rosie and Li, Ziang and Gu, Jiatao and Chatterjee, Pranam},
+  booktitle = {Advances in Neural Information Processing Systems},
+  year      = {2026}
+}
+```
+
+Machine-readable citation metadata is available in [`CITATION.cff`](CITATION.cff).
+
+## License
+
+The CupOFMoCA code is released under Apache-2.0. Third-party code and downloaded model
+artifacts retain their respective terms, which are recorded in the modality-specific
+`NOTICE` files.