InterState

This repository contains the implementation of our paper "Simultaneous Discovery of Reaction Coordinates and Committor Functions Using Equivariant Graph Neural Networks", presented at NeurIPS AI4Mat 2024 Workshop.

Instalation

# To install the latest git commit 
git clone https://github.com/TRI-AMDD/interstate
cd interstate
pip install -e .

Example of usage

The scripts and data necessary to reproduce the figures of the paper can be found in the examples/ folder.

Citing

If you use this repository in your work, please cite:

@inproceedings{
sheriff2024simultaneous,
title={Simultaneous Discovery of Reaction Coordinates and Committor Functions Using Equivariant Graph Neural Networks},
author={Killian Sheriff and Rodrigo Freitas and Amalie Trewartha and Steven Torrisi},
booktitle={AI for Accelerated Materials Design - NeurIPS 2024},
year={2024},
url={https://openreview.net/forum?id=NX2ROvVb2Y}
}

Acknowledgements

We acknowledge Steven Torrisi and Amalie Trewartha for support and mentorship as intern advisors at TRI.

Contact

If any questions, feel free to contact me (ksheriff at mit dot edu).