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Physics > Computational Physics [Submitted on 26 Apr 2026] Title:Crystal Fractional Graph Neural Network for Energy Prediction of High-Entropy Alloys View PDF HTML (experimental)Abstract:High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph ne...
The proposed methodology addresses a critical challenge in materials science by attempting to bridge the gap between complex atomic structure and thermodynamic properties using machine learning. The novelty lies in the explicit, multi-scale integration of crystal structure data—combining fine-grained local geometry (GNN) with coarse-grained compositional data (fractional NN). This approach attempts to capture the synergistic effects of local bonding environments and overall composition that gove...