Equivariant Covariance Tensors: Guaranteed SPD Uncertainty for Tensor-Valued Geometric Learning
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Abstract (arXiv)
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 6×6 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 Sym2(ρc) cong 2×(l=0) oplus 2×(l=2) oplus 1×(l=4). By mapping from the flat Lie algebra mathfraksym(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.
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References · 21
- 2022MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fieldscited by 474
- 2018Accurate Uncertainties for Deep Learning Using Calibrated Regressioncited by 422
- 2022Graph neural networks for materials science and chemistrycited by 182
- 2022e3nn: Euclidean Neural Networkscited by 174
- 2022Better Uncertainty Calibration via Proper Scores for Classification and Beyondcited by 65
- 2024Open Materials 2024 (OMat24) Inorganic Materials Dataset and Modelscited by 52
- 2023Tractable Function-Space Variational Inference in Bayesian Neural Networkscited by 41
- 2024Emergent Equivariance in Deep Ensemblescited by 18
- 2025DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and moleculescited by 13
- 2023Multi-Scale Message Passing Neural PDE Solverscited by 12
- 2023Modeling Graphs Beyond Hyperbolic: Graph Neural Networks in Symmetric Positive Definite Matricescited by 10
- 2024A Structured Review of Literature on Uncertainty in Machine Learning & Deep Learningcited by 10
9 more
- 2024BI-EqNO: Generalized Approximate Bayesian Inference with an Equivariant Neural Operator Frameworkcited by 6
- 2024High-Rank Irreducible Cartesian Tensor Decomposition and Bases of Equivariant Spacescited by 6
- 2025Koopman-Equivariant Gaussian Processescited by 6
- 2022Neural Network Layers for Prediction of Positive Definite Elastic Stiffness Tensorscited by 3
- 2024Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potentialcited by 3
- 2024Schur's Positive-Definite Network: Deep Learning in the SPD cone with structurecited by 3
- 2024Revisiting the Canonicalization for Fast and Accurate Crystal Tensor Property Predictioncited by 3
- 2023High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural Networkscited by 2
- 2025On Uncertainty Calibration for Equivariant Functionscited by 1
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