English

Equivariant Networks for Crystal Structures

Materials Science 2023-01-18 v2 Machine Learning

Abstract

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials are typically much more structured than molecules, which is a feature that these models do not leverage. In this work, we introduce a class of models that are equivariant with respect to crystalline symmetry groups. We do this by defining a generalization of the message passing operations that can be used with more general permutation groups, or that can alternatively be seen as defining an expressive convolution operation on the crystal graph. Empirically, these models achieve competitive results with state-of-the-art on property prediction tasks.

Keywords

Cite

@article{arxiv.2211.15420,
  title  = {Equivariant Networks for Crystal Structures},
  author = {Sékou-Oumar Kaba and Siamak Ravanbakhsh},
  journal= {arXiv preprint arXiv:2211.15420},
  year   = {2023}
}

Comments

10 pages, 4 figures + appendix

R2 v1 2026-06-28T07:15:04.221Z