English

Robust inverse material design with physical guarantees using the Voigt-Reuss Net

Machine Learning 2026-02-05 v2

Abstract

We propose a spectrally normalized surrogate for forward and inverse mechanical homogenization with hard physical guarantees. Leveraging the Voigt-Reuss bounds, we factor their difference via a Cholesky-like operator and learn a dimensionless, symmetric positive semi-definite representation with eigenvalues in [0,1][0,1]; the inverse map returns symmetric positive-definite predictions that lie between the bounds in the L\"owner sense. In 3D linear elasticity on an open dataset of stochastic biphasic microstructures, a fully connected Voigt-Reuss net trained on > ⁣7.5×105>\!7.5\times 10^{5} FFT-based labels with 236 isotropy-invariant descriptors and three contrast parameters recovers the isotropic projection with near-perfect fidelity (isotropy-related entries: R20.998R^2 \ge 0.998), while anisotropy-revealing couplings are unidentifiable from SO(3)SO(3)-invariant inputs. Tensor-level relative Frobenius errors have median 1.7%\approx 1.7\% and mean 3.4%\approx 3.4\% across splits. For 2D plane strain on thresholded trigonometric microstructures, coupling spectral normalization with a differentiable renderer and a CNN yields R2>0.99R^2>0.99 on all components, subpercent normalized losses, accurate tracking of percolation-induced eigenvalue jumps, and robust generalization to out-of-distribution images. Treating the parametric microstructure as design variables, batched first-order optimization with a single surrogate matches target tensors within a few percent and returns diverse near-optimal designs. Overall, the Voigt-Reuss net unifies accurate, physically admissible forward prediction with large-batch, constraint-consistent inverse design, and is generic to elliptic operators and coupled-physics settings.

Keywords

Cite

@article{arxiv.2511.11388,
  title  = {Robust inverse material design with physical guarantees using the Voigt-Reuss Net},
  author = {Sanath Keshav and Felix Fritzen},
  journal= {arXiv preprint arXiv:2511.11388},
  year   = {2026}
}