Update README.md

README.md

@@ -9,7 +9,7 @@ The overlap with version 1 is approximately 8k structures (negligible), so it's
 ## Spectra generators 
 For generating this dataset, we used custom-trained NEIMS and RASSP models. We did this step because RASSP model is not publicly available and we wanted to 
 have more control over potential dataleaks in the context of further models stemming from this dataset. For better reproducibility we make the NIST splits 
-used for training NEIMS and RASSP models available in our [GitHub repository] (#TODO)
+used for training NEIMS and RASSP models available in our [GitHub repository]
 
 
 ## Dataset creation
@@ -62,11 +62,24 @@ Each line of every file is a `json` comprising three items:
 From the nature of the NEIMS spectra predictor, all NEIMS-generated peak intensities are in 2 decimals precision. RASSP generated intensities are not restricted in this way,
 so to save storage we rounded them up to 6 decimal places which is beyond recognition for our model in the downstream task.
 
-Our [preprint] (TODO) provides more information about the task background, the final finetuned model, and the experiments.
+Our [preprint] provides more information about the task background, the final finetuned model, and the experiments.
 
+How to cite:
 
+```text
+@misc{hájek2025spectusspectraltranslatorunknown,
+      title={SpecTUS: Spectral Translator for Unknown Structures annotation from EI-MS spectra}, 
+      author={Adam Hájek and Helge Hecht and Elliott J. Price and Aleš Křenek},
+      year={2025},
+      eprint={2502.05114},
+      archivePrefix={arXiv},
+      primaryClass={cs.LG},
+      url={https://arxiv.org/abs/2502.05114}, 
+}
+```
 
 [NEIMS]: https://github.com/brain-research/deep-molecular-massspec
 [RASSP]: https://github.com/thejonaslab/rassp-public
 [ZINC 20]: https://zinc20.docking.org/
-[GitHub repository]: TODO
+[GitHub repository]: https://github.com/hejjack/SpecTUS/
+[preprint]: https://arxiv.org/abs/2502.05114