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# All-atom Diffusion Transformers
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[](https://www.arxiv.org/abs/2503.03965)
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[](https://x.com/chaitjo/status/1899114667219304525)
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[
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```
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@
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title={All-atom Diffusion Transformers: Unified generative modelling of molecules and materials},
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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},
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year={2025},
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}
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```
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# All-atom Diffusion Transformers
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[](https://www.arxiv.org/abs/2503.03965)
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[](https://github.com/facebookresearch/all-atom-diffusion-transformer/)
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[](https://huggingface.co/chaitjo/all-atom-diffusion-transformer)
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[](https://x.com/chaitjo/status/1899114667219304525)
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[](https://www.youtube.com/watch?v=NiY4NLzemnU)
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[](https://www.chaitjo.com/publication/joshi-2025-allatom/All_Atom_Diffusion_Transformers_Slides.pdf)
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<a target="_blank" href="https://colab.research.google.com/drive/1wHXsP0SHZ-Lx6Brgg-osuvTFrWw3M7oW?usp=sharing">
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<img src="https://colab.research.google.com/assets/colab-badge.svg" alt="Open In Colab"/>
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</a>
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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, published at ICML 2025 (* Joint last author).
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All-atom Diffusion Transformers (ADiTs) jointly generate both periodic materials and non-periodic molecular systems using a unified latent diffusion framework:
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- An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and
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## Citation
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Accepted as a conference paper at ICML 2025.
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Also presented as a [Spotlight talk](https://www.youtube.com/watch?v=NiY4NLzemnU) at ICLR 2025 AI for Accelerated Materials Design Workshop.
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ArXiv link: [*All-atom Diffusion Transformers: Unified generative modelling of molecules and materials*](https://www.arxiv.org/abs/2503.03965)
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```
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@inproceedings{joshi2025allatom,
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title={All-atom Diffusion Transformers: Unified generative modelling of molecules and materials},
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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},
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booktitle={International Conference on Machine Learning},
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year={2025},
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}
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```
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