Author

Yuto Iwasaki

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Preprint Sep 2026

Cluster-based Structural Similarity for Dataset Visualization and Data Selection for Machine Learning Interatomic Potentials

Machine learning interatomic potentials (MLIPs) are essential components for accelerating simulation-driven materials design. Data-efficient MLIP training relies on data-selection strategies that maximize structural diversity while limiting computationally expensive first-principles calculations. A key challenge in suc...

Yuto Iwasaki, Miguel A. Caro · 0 citations