Add citation

README.md

@@ -42,14 +42,14 @@ THEMol is an open-source collection of quantum mechanical properties tailored fo
 
 The dataset contains five tailored subsets and over three billion DFT calculations for molecules with up to 50 non-hydrogen atoms. Its chemical space spans twelve essential elements and diverse molecular architectures relevant to drug discovery, electrolytes, ionic liquids, and broader molecular modeling applications.
 
-See the [paper](https://arxiv.org/abs/XXXX.XXXXX) and [GitHub repository](https://github.com/ByteDance-Seed/THEMol) for more details. The GitHub repository provides data readers, validation utilities, and statistical scripts.
+See the [paper](https://arxiv.org/abs/2605.14973) and [GitHub repository](https://github.com/ByteDance-Seed/THEMol) for more details. The GitHub repository provides data readers, validation utilities, and statistical scripts.
 
 ## Dataset Details
 
 ### Dataset Description
 
 - **Repository** [https://github.com/ByteDance-Seed/THEMol](https://github.com/ByteDance-Seed/THEMol)
-- **Paper** [https://arxiv.org/abs/XXXX.XXXXX](https://arxiv.org/abs/XXXX.XXXXX)
+- **Paper** [https://arxiv.org/abs/2605.14973](https://arxiv.org/abs/2605.14973)
 - **Data format** CSV index files plus HDF5 data files.
 - **Computation scale** more than three billion DFT calculations across five subsets.
 - **Molecular scope** organic molecules with up to 50 non-hydrogen atoms.
@@ -216,12 +216,13 @@ For `parameters`, each row contains the 0-based parent atom index, the Slater-fu
 If you use THEMol in your research or applications, please cite:
 
 ```bibtex
-@article{THEMol,
-      title={THEMol: Torsion, Hessian, Energy of Molecules},
-      author={Author1 and Author2},
+@misc{THEMol,
+      title={THEMol dataset: Torsion, Hessian, and Energy of Molecules}, 
+      author={Jiashu Liang and Tianze Zheng and Yu Xia and Xingyuan Xu and Xu Han and Zhi Wang and Siyuan Liu and Ailun Wang and Yu Liu and Shiqian Tan and Dongfei Liu and Zhichen Pu and Yuanheng Wang and Qiming Sun and Xiaojie Wu and Wen Yan},
       year={2026},
-      eprint={XXXX.XXXXX},
+      eprint={2605.14973},
       archivePrefix={arXiv},
-      primaryClass={cs.XX}
+      primaryClass={physics.chem-ph},
+      url={https://arxiv.org/abs/2605.14973}, 
 }
 ```