Tangent-plane evidential uncertainty in active learning for magnetic interatomic potentials

Magnetic interatomic potentials need to account for coupled lattice and spin degrees of freedom, yet constructing reliable training sets remains costly because noncollinear first-principles labels are expensive. Active learning can mitigate this cost, provided that the uncertainty estimate is physically meaningful for the magnetic-response targets that drive spin reorientation. Here we extend the $\mathrm{e}^2\mathrm{IP}$ evidential framework to magnetic machine-learning interatomic potentials by formulating the projected spin-force likelihood and the corresponding epistemic uncertainty in the tangent plane orthogonal to the local spin direction. This construction prevents the uncertainty model from allocating probability mass to a radial spin component that is absent from the constrained-moment supervision. Using bulk BiFeO$_3$ and monolayer CrTe$_2$ as benchmark systems, we show that the resulting tangent-plane epistemic uncertainty indicator $U_{\mathrm{epi}}^{\mathrm{sf}}$ correlates strongly with prediction error and selects more informative configurations than random sampling, simultaneously improving energy, force, and projected spin-force accuracy. These results demonstrate a physically interpretable and data-efficient route for constructing uncertainty-aware magnetic machine-learning interatomic potentials.

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Publication Details

Journal
Physical Review Materials
Published
2026-10-27
DOI
https://doi.org/10.1103/9hcx-wmmm
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.00

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Tangent-plane evidential uncertainty in active learning for magnetic interatomic potentials

Hongyu Yu, Hongjun Xiang, Yang Cheng
2 links
Physical Review Materials
Machine Learning in Materials Science
article

Tangent-plane evidential uncertainty in active learning for magnetic interatomic potentials

Hongyu Yu, Hongjun Xiang, Yang Cheng
article en

Abstract

Magnetic interatomic potentials need to account for coupled lattice and spin degrees of freedom, yet constructing reliable training sets remains costly because noncollinear first-principles labels are expensive. Active learning can mitigate this cost, provided that the uncertainty estimate is physically meaningful for the magnetic-response targets that drive spin reorientation. Here we extend the $\mathrm{e}^2\mathrm{IP}$ evidential framework to magnetic machine-learning interatomic potentials by formulating the projected spin-force likelihood and the corresponding epistemic uncertainty in the tangent plane orthogonal to the local spin direction. This construction prevents the uncertainty model from allocating probability mass to a radial spin component that is absent from the constrained-moment supervision. Using bulk BiFeO$_3$ and monolayer CrTe$_2$ as benchmark systems, we show that the resulting tangent-plane epistemic uncertainty indicator $U_{\mathrm{epi}}^{\mathrm{sf}}$ correlates strongly with prediction error and selects more informative configurations than random sampling, simultaneously improving energy, force, and projected spin-force accuracy. These results demonstrate a physically interpretable and data-efficient route for constructing uncertainty-aware magnetic machine-learning interatomic potentials.

Physical Review MaterialsVol. 10(10)
Fudan University (CN)
National Natural Science Foundation of China, Chinese Academy of Sciences, Fudan University, National Key Research and Development Program of China
Openalex Percentile: Top 79%
Machine Learning in Materials Science
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