Update README.md

README.md

@@ -1,3 +1,32 @@
----
-license: mit
----
+---
+license: mit
+tags:
+  - chemistry
+  - molecular-structure
+  - spectroscopy
+  - nmr
+  - infrared
+  - smiles
+  - transformer
+  - pytorch
+pipeline_tag: text-generation
+---
+
+# NMIRacle Model Checkpoints
+
+Model checkpoints for **NMIRacle** (NMr-IR orACLE), a deep learning framework for *de novo* molecular structure elucidation from multi-modal spectroscopic data.
+
+## Citation
+
+```bibtex
+@article{nmiracle2025,
+  title={NMIRacle: Scalable Structure Elucidation from IR and NMR Spectra},
+  author={Your Name et al.},
+  journal={arXiv preprint arXiv:XXXX.XXXXX},
+  year={2025}
+}
+```
+
+## License
+
+MIT License