# Do Graph Neural Networks Work for High Entropy Alloys?

arXiv: https://arxiv.org/abs/2408.16337 · HTML: https://mlsanity.com/paper/2408.16337/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 10 of its 44 references that are in the map.
- First posted on arXiv 29 Aug 2024.

## Builds on (most cited first, 10 of 10)

- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Deep Sets](https://mlsanity.com/paper/1703.06114/) (2017)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://mlsanity.com/paper/1810.02244/) (2018)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Graph neural networks for materials science and chemistry](https://mlsanity.com/paper/2208.09481/) (2022)
- [Periodic Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2209.11807/) (2022)
- [Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction](https://mlsanity.com/paper/2306.10045/) (2023)
- [Spin-Dependent Graph Neural Network Potential for Magnetic Materials](https://mlsanity.com/paper/2203.02853/) (2022)

## Abstract (arXiv)

Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the applicability of current graph representations. To overcome this challenge, we propose a representation of HEAs as a collection of local environment (LE) graphs. Based on this representation, we introduce the LESets machine learning model, an accurate, interpretable GNN for HEA property prediction. We demonstrate the accuracy of LESets in modeling the mechanical properties of quaternary HEAs. Through analyses and interpretation, we further extract insights into the modeling and design of HEAs. In a broader sense, LESets extends the potential applicability of GNNs to disordered materials with combinatorial complexity formed by diverse constituents and their flexible configurations.