arXiv:2608.24386cs.LGcs.AI2026-08中稿 · ICML

让张量预测具备可保证的不确定性,且保持旋转对称性。

Equivariant Covariance Tensors: Guaranteed SPD Uncertainty for Tensor-Valued Geometric Learning

论文配图:Equivariant Covariance Tensors: Guaranteed SPD Uncertainty for Tensor-Valued Geometric Learning
图 1 · 摘自论文原文
  • 用可分解的张量表示法建模旋转对称下的协方差结构。
  • 通过矩阵指数映射确保协方差恒为正定,精度优于基线方法。
  • 适合需要可靠置信度的物理模拟与材料科学领域应用。

张量值预测是几何深度学习的基础,但其不确定性量化(UQ)仍是开放挑战。尽管E(3)-等变神经网络在点估计上表现优异,却缺乏严格的置信度衡量。本文聚焦对称秩-2张量预测,目标具有6个凯尔文-曼德尔坐标,完整不确定性由6×6协方差矩阵表征。我们提出一种E(3)-等变的不确定性量化框架,建模同时保持旋转对称性的均值与协方差分布。通过将协方差分解为不可约表示:Sym²(ρₐ) ≅ 2×(l=0) ⊕ 2×(l=2) ⊕ 1×(l=4),并利用矩阵指数从平坦李代数𝔰𝔶𝕞(6)映射至曲面正定(SPD)流形,严格保证协方差正定性并维持精确等变性。此外,提出基于多变量拉普拉斯分布的对数欧氏等变评分目标(LE-ESO),增强对重尾误差的鲁棒性与优化稳定性。在ModelNet40惯性张量和Materials Project介电张量上的验证表明,该方法性能具竞争力,提供物理解释性强、对称性保持的不确定性估计,并具备良好的风险识别与分布外检测能力。

原文摘要 · Abstract (English)

Tensor-valued prediction is fundamental to geometric deep learning, yet uncertainty quantification (UQ) for such outputs remains an open challenge. While E(3)-equivariant neural networks excel at point estimates, they lack rigorous confidence measures. We focus on symmetric rank-2 tensor prediction, where the target has six Kelvin--Mandel coordinates and full uncertainty is represented by a $6\times6$ covariance matrix. We introduce a framework for E(3)-equivariant UQ, modeling the full predictive distribution where both mean and covariance preserve rotational symmetry. Our approach decomposes the covariance into irreducible representations $\mathrm{Sym}^2(ρ_c) \cong 2\times(l=0) \oplus 2\times(l=2) \oplus 1\times(l=4)$. By mapping from the flat Lie algebra $\mathfrak{sym}(6)$ to the curved SPD manifold via matrix exponentiation, we strictly ensure positive-definite covariances while maintaining exact equivariance. Furthermore, we formulate a Log-Euclidean Equivariant Scoring Objective (LE-ESO)---a robust surrogate loss based on the Multivariate Laplace distribution---providing robustness to heavy-tailed errors and stable optimization. Validation on ModelNet40 inertia tensors and Materials Project dielectric tensors demonstrates that our method achieves competitive performance and provides physically consistent, symmetry-preserving uncertainty estimates with useful risk and OOD sensitivity.

几何学习不确定性量化等变模型正定张量

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