Update README.md

README.md

@@ -1,3 +1,42 @@
----
-license: mit
----
+---
+license: mit
+datasets:
+- chaitjo/QM9_ADiT
+- chaitjo/MP20_ADiT
+- chaitjo/QMOF150_ADiT
+tags:
+- chemistry
+- materials
+- molecules
+- crystals
+- diffusion
+- transformer
+- latent-diffusion
+- all-atom
+---
+
+# All-atom Diffusion Transformers
+
+[![arXiv](https://img.shields.io/badge/PDF-arXiv-blue)](https://www.arxiv.org/abs/2503.03965)
+[![Code](https://img.shields.io/badge/Code-GitHub-blue)](https://github.com/facebookresearch/all-atom-diffusion-transformer/)
+[![X](https://img.shields.io/badge/X_thread-@chaitjo-blue)](https://x.com/chaitjo/status/1899114667219304525)
+[![Slides](https://img.shields.io/badge/Slides-chaitjo.com-blue)](https://www.chaitjo.com/publication/joshi-2025-allatom/All_Atom_Diffusion_Transformers_Slides.pdf)
+
+Independent reproduction of the paper [*"All-atom Diffusion Transformers: Unified generative modelling of molecules and materials"*](https://www.arxiv.org/abs/2503.03965), by [Chaitanya K. Joshi](https://www.chaitjo.com/), [Xiang Fu](https://xiangfu.co/), [Yi-Lun Liao](https://www.linkedin.com/in/yilunliao), [Vahe Gharakhanyan](https://gvahe.github.io/), [Benjamin Kurt Miller](https://www.mathben.com/), [Anuroop Sriram*](https://anuroopsriram.com/), and [Zachary W. Ulissi*](https://zulissi.github.io/) from FAIR Chemistry at Meta (* Joint last author).
+
+All-atom Diffusion Transformers (ADiTs) jointly generate both periodic materials and non-periodic molecular systems using a unified latent diffusion framework:
+- An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and
+- A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials.
+
+## Citation
+
+ArXiv link: [*All-atom Diffusion Transformers: Unified generative modelling of molecules and materials*](https://www.arxiv.org/abs/2503.03965)
+
+```
+@article{joshi2025allatom,
+  title={All-atom Diffusion Transformers: Unified generative modelling of molecules and materials},
+  author={Chaitanya K. Joshi and Xiang Fu and Yi-Lun Liao and Vahe Gharakhanyan and Benjamin Kurt Miller and Anuroop Sriram and Zachary W. Ulissi},
+  journal={arXiv preprint},
+  year={2025},
+}
+```