Modelling magnetic material properties with uncertainty-aware neural networks

Abstract

Machine learning is increasingly used to accelerate materials discovery across large compositional and structural design spaces, but limited and heterogeneous data make reliable uncertainty estimation essential. In this work, we investigate uncertainty quantification for permanent magnet modeling across three complementary studies. First, on a public Curie temperature surrogate dataset, we benchmark Gaussian process regression, random forest bagging, and dropout-based Bayesian neural networks and show that calibration, sharpness, and confidence curve diagnostics reveal differences in uncertainty quality that are not visible from point-prediction metrics alone. Second, we transfer this framework to the prediction of intrinsic magnetic properties in Nd2 Fe14 B-based magnets. Third, we extend the same uncertainty-aware perspective to coercivity prediction from microstructural information using a graph neural network. Together, these studies show that uncertainty quantification improves the trustworthiness of magnetic material property predictions and can be transferred from composition-based surrogate models to more complex structure-sensitive learning tasks.