A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
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A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements
A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements. Comput. Phys. Commun., 310:109533, 2025.
A Framework for a Generalisation Analysis of Machine-learned Interatomic Potentials
A Framework for a Generalisation Analysis of Machine-learned Interatomic Potentials. Multiscale Model. Simul., 21:1053–1080, 2023.
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A Foundation Model for Atomistic Materials Chemistry
A Foundation Model for Atomistic Materials Chemistry. J. Chem. Phys., 163:184110, 2025.
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A Conformal Prediction Framework for Uncertainty Quantification in Physics-Informed Neural Networks
A Conformal Prediction Framework for Uncertainty Quantification in Physics-Informed Neural Networks. J. Comput. Phys., 114979, 2026.
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