Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials
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| Format: | Preprint |
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2026
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| _version_ | 1866918497849704448 |
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| author | Cheng, Yang Yu, Hongyu Xiang, Hongjun |
| author_facet | Cheng, Yang Yu, Hongyu Xiang, Hongjun |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_12353 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials Cheng, Yang Yu, Hongyu Xiang, Hongjun Computational Physics 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. |
| title | Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2605.12353 |