Compositionally-Restricted Attention-Based Network (CrabNet)
This software package implements the Compositionally-Restricted Attention-Based Network (CrabNet
) that takes only composition information to predict material properties.
Additionally, it demonstrates several model interpretability techniques that are possible with CrabNet
.
Table of Contents
- Publications / How to cite
- Installation and basic use of
CrabNet
- Model interpretability with
CrabNet
- Maintainers
Publications / How to cite
This repository contains the code accompanying two CrabNet
publications. Please consider citing them if you want to use CrabNet
or the techniques discussed within the works:
- The "CrabNet publication": A. Y.-T. Wang, S. K. Kauwe, R. J. Murdock, T. D. Sparks, Compositionally restricted attention-based network for materials property predictions, npj Comput. Mater., 2021, 7: 77. DOI: 10.1038/s41524-021-00545-1.
- The "ExplainableGap publication": A. Y.-T. Wang, M. S. Mahmoud, M. Czasny, A. Gurlo, CrabNet for Explainable Deep Learning in Materials Science: Bridging the Gap Between Academia and Industry, Integr. Mater. Manuf. Innov., 2022, 11 (1): 41-56. DOI: 10.1007/s40192-021-00247-y.
The references in bibtex form:
@article{Wang2021crabnet,
author = {Wang, Anthony Yu-Tung and Kauwe, Steven K. and Murdock, Ryan J. and Sparks, Taylor D.},
year = {2021},
title = {Compositionally restricted attention-based network for materials property predictions},
pages = {77},
volume = {7},
number = {1},
doi = {10.1038/s41524-021-00545-1},
publisher = {{Nature Publishing Group}},
shortjournal = {npj Comput. Mater.},
journal = {npj Computational Materials}
}
@article{Wang2022explainablegap,
author = {Wang, Anthony Yu-Tung and Mahmoud, Mahamad Salah and Czasny, Mathias and Gurlo, Aleksander},
year = {2022},
title = {CrabNet for Explainable Deep Learning in Materials Science: Bridging the Gap Between Academia and Industry},
url = {https://doi.org/10.1007/s40192-021-00247-y},
pages = {41--56},
volume = {11},
number = {1},
shortjournal = {Integr. Mater. Manuf. Innov.},
journal = {Integrating Materials and Manufacturing Innovation},
doi = {10.1007/s40192-021-00247-y},
publisher = {{Springer International Publishing AG}}
}
CrabNet
Installation and basic use of For the steps, please see the readme located at README_CrabNet.md.
CrabNet
Model interpretability with For the steps, please see the readme located at README_ExplainableGap.md.
Maintainers
sgbaird
, Sterling Baird (main maintainer)anthony-wang
, Anthony Wang