Spectral Normalization and Voigt-Reuss net: A universal approach to microstructure-property forecasting with physical guarantees

Heterogeneous materials are crucial to producing lightweight components, functional components, and structures composed of them. A crucial step in the design process is the rapid evaluation of their effective mechanical, thermal, or, in general, constitutive properties. The established procedure is to use forward models that accept microstructure geometry and local constitutive properties as inputs. The classical simulation-based approach, which uses, e.g., finite elements and FFT-based solvers, can require substantial computational resources. At the same time, simulation-based models struggle to provide gradients with respect to the microstructure and the constitutive parameters. Such gradients are, however, of paramount importance for microstructure design and for inverting the microstructure-property mapping. Machine learning surrogates can excel in these situations. However, they can lead to unphysical predictions that violate essential bounds on the constitutive response, such as the upper (Voigt-like) or the lower (Reuss-like) bound in linear elasticity. Therefore, we propose a novel spectral normalization scheme that a priori enforces these bounds. The approach is fully agnostic with respect to the chosen microstructural features and the utilized surrogate model. All of these will automatically and strictly predict outputs that obey the upper and lower bounds by construction. The technique can be used for any constitutive tensor that is symmetric and where upper and lower bounds (in the L\"owner sense) exist, i.e., for permeability, thermal conductivity, linear elasticity, and many more. We demonstrate the use of spectral normalization in the Voigt-Reuss net using a simple neural network. Numerical examples on truly extensive datasets illustrate the improved accuracy, robustness, and independence of the type of input features in comparison to much-used neural networks.

Data-driven identification of latent port-Hamiltonian systems

Conventional physics-based modeling techniques involve high effort, e.g., time and expert knowledge, while data-driven methods often lack interpretability, structure, and sometimes reliability. To mitigate this, we present a data-driven system identification framework that derives models in the port-Hamiltonian (pH) formulation. This formulation is suitable for multi-physical systems while guaranteeing the useful system theoretical properties of passivity and stability. Our framework combines linear and nonlinear reduction with structured, physics-motivated system identification. In this process, high-dimensional state data obtained from possibly nonlinear systems serves as input for an autoencoder, which then performs two tasks: (i) nonlinearly transforming and (ii) reducing this data onto a low-dimensional latent space. In this space, a linear pH system, that satisfies the pH properties per construction, is parameterized by the weights of a neural network. The mathematical requirements are met by defining the pH matrices through Cholesky factorizations. The neural networks that define the coordinate transformation and the pH system are identified in a joint optimization process to match the dynamics observed in the data while defining a linear pH system in the latent space. The learned, low-dimensional pH system can describe even nonlinear systems and is rapidly computable due to its small size. The method is exemplified by a parametric mass-spring-damper and a nonlinear pendulum example, as well as the high-dimensional model of a disc brake with linear thermoelastic behavior.