XRayPro is a multimodal model that accepts the powder x-ray diffraction (PXRD) pattern and chemical precursors to make a wide variety of property predictions of metal-organic frameworks (MOFs), while supplementing the most feasible applications per MOF. This is a tool that is motivated by accelerating material discovery. If you are interested in more details, supplementary links have been provided below.
The live Streamlit application is available here: .
If you wish to install this application and run it locally on your machine, please do:
git clone https://github.com/AI4ChemS/xraypro-web.git
cd go/to/xraypro-web
pip install -r requirements.txt
streamlit run app.py
#if your streamlit command is not running, use:
python -m streamlit run app.pyNote: When uploading your PXRD pattern (in the form of a .xy file), please ensure that the first line has the diffractometer configurations (radiation type, wavelength, etc.)
Our web app tool does NOT store any data that is inputted into the entry fields (there is no external database for this).
If our work is used, please cite us with the following BibTeX entry:
@article{khan2025connecting,
title={Connecting metal-organic framework synthesis to applications using multimodal machine learning},
author={Khan, Sartaaj Takrim and Moosavi, Seyed Mohamad},
journal={Nature Communications},
volume={16},
number={1},
pages={5642},
year={2025},
publisher={Nature Publishing Group UK London}
}