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Poster
in
Workshop: AI4Mat-2024: NeurIPS 2024 Workshop on AI for Accelerated Materials Design

Graph Representation of Local Environments for Learning High-Entropy Alloy Properties

Hengrui Zhang · Ruishu Huang · Jie Chen · James Rondinelli · Wei Chen

Keywords: [ local chemical environment ] [ high-entropy alloy ] [ graph representation ] [ graph neural network ]


Abstract:

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.

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