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license: mit
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# All-atom Diffusion Transformers - GEOM-DRUGS dataset

GEOM-DRUGS dataset from 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). 

Original data source:
- https://github.com/cvignac/MiDi?tab=readme-ov-file#datasets
- https://github.com/learningmatter-mit/geom

GitHub: https://github.com/facebookresearch/all-atom-diffusion-transformer