arXiv subjects

Ondřej Rokoš

Publications and source records attributed to Ondřej Rokoš.

At least 19 recordsLinked to original sources

arXiv2026

Reduced order modeling for micromorphic computational homogenization of mechanical metamaterials with patterning fluctuation fields

Mechanical metamaterials owe some of their exotic effective properties to microstructural instabilities such as buckling and pattern transformation. Their fine-scale geometry, combined with the interplay of local and nonlocal effects, renders direct numerical simulation (DNS) prohibitively expensive, if not intractable. Micromorphic computational homogenization~\citep{Rokos2019} has been proposed to make macroscopic simulations feasible: a representative volume element (RVE) carrying patterning fluctuation fields resolves the microscale, while an effective micromorphic continuum describes the macroscale. Such simulations nevertheless remain costly, since the RVE problem and its associated tangent problems must be solved at every macroscopic integration point, which becomes prohibitive, especially in three dimensions. We therefore propose a reduced order model for the microscopic problem, combining proper orthogonal decomposition with a hyperreduction method tailored to the micromorphic setting. Two numerical examples quantify the reduced basis and hyperreduction errors and discuss the offline costs and attainable online speed-ups. The results show that this approach can enable engineering-scale large deformation analysis of mechanical metamaterials.

cs.CE↗

arXiv2026

Equivariant Flow Matching for Symmetry-Breaking Bifurcation Problems

Bifurcation phenomena in nonlinear dynamical systems often lead to multiple coexisting stable solutions, particularly in the presence of symmetry breaking. Deterministic machine learning models are unable to capture this multiplicity, averaging over solutions and failing to represent lower-symmetry outcomes. In this work, we formalize the use of generative AI, specifically flow matching, as a principled way to model the full probability distribution over bifurcation outcomes. Our approach builds on existing techniques by combining flow matching with equivariant architectures and an optimal-transport-based coupling mechanism. We generalize equivariant flow matching to a symmetric coupling strategy that aligns predicted and target outputs under group actions, allowing accurate learning in equivariant settings. We validate our approach on a range of systems, from simple conceptual systems to physical problems such as buckling beams and the Allen--Cahn equation. The results demonstrate that the approach accurately captures multimodal distributions and symmetry-breaking bifurcations. Moreover, our results demonstrate that flow matching significantly outperforms non-probabilistic and variational methods. This offers a principled and scalable solution for modeling multistability in high-dimensional systems.

cs.LG↗

arXiv2026

A Quasicontinuum Method with Optimized Local Maximum-Entropy Interpolation and Heaviside Enrichment for Heterogeneous Lattices

Lattice systems are effective for modeling heterogeneous materials, but their computational cost is often prohibitive. The QuasiContinuum (QC) method reduces this cost by interpolating the lattice response over a coarse finite-element mesh, yet material interfaces in heterogeneous systems still require fine discretizations. Enrichment strategies from the eXtended Finite Element Method (XFEM) address this by representing interfaces on nonconforming meshes. In this work, we combine Heaviside enrichment with meshless Local Maximum Entropy (LME) interpolation in the QC framework for heterogeneous lattice systems. We systematically investigate the role of the LME locality parameter and its optimization. The results show that optimized LME interpolation improves displacement accuracy by about one order of magnitude over QC with linear interpolation at the same number of degrees of freedom. In addition, the optimal locality-parameter fields are nonuniform near interfaces and exhibit systematic spatial structure. Based on these observations, we derive simple pattern-based rules that retain much of the benefit of full optimization at a fraction of the computational cost. The approach is demonstrated on three numerical examples.

math.NA↗

arXiv2026

Auto-Regressive U-Net for Full-Field Prediction of Shrinkage-Induced Damage in Concrete

This paper introduces a deep learning approach for predicting time-dependent full-field damage in concrete. The study uses an auto-regressive U-Net model to predict the evolution of the scalar damage field in a unit cell given microstructural geometry and evolution of an imposed shrinkage profile. By sequentially using the predicted damage output as input for subsequent predictions, the model facilitates the continuous assessment of damage progression. Complementarily, a convolutional neural network (CNN) utilises the damage estimations to forecast key mechanical properties, including observed shrinkage and residual stiffness. The proposed dual-network architecture demonstrates high computational efficiency and robust predictive performance on the synthesised datasets. The approach reduces the computational load traditionally associated with full-field damage evaluations and is used to gain insights into the relationship between aggregate properties, such as shape, size, and distribution, and the effective shrinkage and reduction in stiffness. Ultimately, this can help to optimize concrete mix designs, leading to improved durability and reduced internal damage.

cs.LG↗

arXiv2026

Homogenization with Guaranteed Bounds via Primal-Dual Physically Informed Neural Networks

Physics-informed neural networks (PINNs) have shown promise in solving partial differential equations (PDEs) relevant to multiscale modeling, but they often fail when applied to materials with discontinuous coefficients, such as media with piecewise constant properties. This paper introduces a dual formulation for the PINN framework to improve the reliability of the homogenization of periodic thermo-conductive composites, for both strong and variational (weak) formulations. The dual approach facilitates the derivation of guaranteed upper and lower error bounds, enabling more robust detection of PINN failure. We compare standard PINNs applied to smoothed material approximations with variational PINNs (VPINNs) using both spectral and neural network-based test functions. Our results indicate that while strong-form PINNs may outperform VPINNs in controlled settings, they are sensitive to material discontinuities and may fail without clear diagnostics. In contrast, VPINNs accommodate piecewise constant material parameters directly but require careful selection of test functions to avoid instability. Dual formulation serves as a reliable indicator of convergence quality, and its integration into PINN frameworks enhances their applicability to homogenization problems in micromechanics.

cs.LG↗

arXiv2025

Non-uniform pneumatic actuation switches macroscopic properties of elastomeric honeycombs

Honeycomb microstructures with circular voids are well known to undergo pattern transformations under macroscopic strain loading. Depending on the biaxiality of the applied strain, they deform into three different patterns. Here we demonstrate that the same three patterns can be triggered also by pneumatic actuation of the voids, with resulting patterns depending on an applied pressurization scheme, i.e., the ratio of suction pressures introduced in different voids within the microstructure. Our numerically obtained findings are experimentally validated on two finite size samples made of silicone rubber cast in a 3D printed mold. In numerical studies, we first showcase the evolution of homogenized stiffness and its anisotropy during the genesis of pneumatically-induced patterns. Our loading schemes result in macroscopic stiffness varying by a factor of two with loading direction, chosen by a reversible actuation independent of the load itself. Second, we study the effect of the pneumatic actuation on acoustic properties of the microstructure, finding the proposed method viable to trigger different acoustic bandgaps.

physics.app-ph↗

arXiv2025

Wallpaper Group-Based Mechanical Metamaterials: Dataset Including Mechanical Responses

Mechanical metamaterials often exhibit pattern transformations through instabilities, enabling applications in, e.g., soft robotics, sound reduction, and biomedicine. These transformations and their resulting mechanical properties are closely tied to the symmetries in these metamaterials' microstructures, which remain under-explored. Designing such materials is challenging due to the unbounded design space, and while machine learning offers promising tools, they require extensive training data. Here, we present a large dataset of 2D microstructures and their macroscopic mechanical responses in the hyperelastic, finite-strain regime, including buckling. The microstructures are generated using a novel method, which covers all 17 wallpaper symmetry groups and employs Bézier curves for a rich parametric space. Mechanical responses are obtained through finite element-based computational homogenization. The dataset includes 1,020 distinct geometries, each subjected to 12 loading trajectories, totaling 12,240 trajectories. Our dataset supports the development and benchmarking of surrogate models, facilitates the study of symmetry-property relationships, and enables investigations into symmetry-breaking during pattern transformations, potentially revealing emergent behavior in mechanical metamaterials.

cond-mat.soft↗

arXiv2025

Similarity Equivariant Graph Neural Networks for Homogenization of Metamaterials

Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them accurately and quickly, in order to tune their mechanical properties. Since conventional simulations using the finite element method entail a high computational cost, in this article we aim to develop a machine learning-based approach that scales favorably to serve as a surrogate model. To ensure that the model is also able to handle various microstructures, including those not encountered during training, we include the microstructure as part of the network input. Therefore, we introduce a graph neural network that predicts global quantities (energy, stress stiffness) as well as the pattern transformations that occur (the kinematics). To make our model as accurate and data-efficient as possible, various symmetries are incorporated into the model. The starting point is an E(n)-equivariant graph neural network (which respects translation, rotation and reflection) that has periodic boundary conditions (i.e., it is in-/equivariant with respect to the choice of RVE), is scale in-/equivariant, can simulate large deformations, and can predict scalars, vectors as well as second and fourth order tensors (specifically energy, stress and stiffness). The incorporation of scale equivariance makes the model equivariant with respect to the similarities group, of which the Euclidean group E(n) is a subgroup. We show that this network is more accurate and data-efficient than graph neural networks with fewer symmetries. To create an efficient graph representation of the finite element discretization, we use only the internal geometrical hole boundaries from the finite element mesh to achieve a better speed-up and scaling with the mesh size.

cond-mat.soft↗

arXiv2025

Towards active stiffness control in pattern-forming pneumatic metamaterials

Pattern-forming metamaterials feature microstructures specifically designed to change the material's macroscopic properties due to internal instabilities. These can be triggered either by mechanical deformation or, in the case of active materials, by other external stimuli, such as pneumatic actuation. We study a two-dimensional rectangular lattice microstructure which is pneumatically actuated by non-uniform pressure patterns in its voids, and demonstrate that this actuation may lead toifferent instability patterns. The patterns are associated with a significant reduction in the macroscopic stiffness of the material. The magnitude of this reduction can be controlled by different arrangements of the pressure actuation, thus choosing the precise buckled shape of the microstructure. We develop an analytical model and complement it with computational tests on a two-dimensional plane-strain finite element model. We explain the phenomenon and discuss ways of further developing the concept to actively control the stiffness of materials and structures.

physics.app-ph↗

arXiv2024

Third Medium Finite Element Contact Formulation for Pneumatically Actuated Systems

Mechanical metamaterials are artificially engineered microstructures that exhibit novel mechanical behavior on the macroscopic scale. Active metamaterials can be externally controlled. Pneumatically actuated metamaterials can change their mechanical, acoustic, or other types of effective behavior in response to applied pressure with possible applications ranging from soft robotic actuators to phononic crystals. To facilitate the design of such pneumatically actuated metamaterials and structures by topology optimization, a robust way of their computational modeling, capturing both pneumatic actuation of internal voids and internal contact, is needed. Since voids in topology optimization are often modeled using a soft material model, the third medium contact formulation lends itself as a suitable stepping stone. We propose a single hyperelastic material model capable of maintaining a prescribed hydrostatic Cauchy stress within a void in the pre-contact phase while simultaneously acting as a third medium to enforce frictionless contact, contrasting existing third medium approaches focused solely on contact. We split the overall third-medium energy density into contact, regularization, and pneumatic pressure contributions, all of which can be individually controlled and tuned. To prevent distortions of the compliant third medium, we include curvature penalization in our model. This improves on existing formulations in terms of compliant third medium behavior, leading ultimately to better numerical stability of the solution. Since our formulation is energetically consistent, we are able to employ more advanced finite element solvers, such as the modified Cholesky algorithm to detect instabilities. We demonstrate the behavior of the proposed formulation on several examples of traditional contact benchmarks, including a standard patch test, and validate it with experimental measurement.

cs.CE↗

arXiv2023

A reduced order model for geometrically parameterized two-scale simulations of elasto-plastic microstructures under large deformations

In recent years, there has been a growing interest in understanding complex microstructures and their effect on macroscopic properties. In general, it is difficult to derive an effective constitutive law for such microstructures with reasonable accuracy and meaningful parameters. One numerical approach to bridge the scales is computational homogenization, in which a microscopic problem is solved at every macroscopic point, essentially replacing the effective constitutive model. Such approaches are, however, computationally expensive and typically infeasible in multi-query contexts such as optimization and material design. To render these analyses tractable, surrogate models that can accurately approximate and accelerate the microscopic problem over a large design space of shapes, material and loading parameters are required. In this work, we develop a reduced order model based on Proper Orthogonal Decomposition (POD), Empirical Cubature Method (ECM) and a geometrical transformation method with the following key features: (i) large shape variations of the microstructure are captured, (ii) only relatively small amounts of training data are necessary, and (iii) highly non-linear history-dependent behaviors are treated. The proposed framework is tested and examined in two numerical examples, involving two scales and large geometrical variations. In both cases, high speed-ups and accuracies are achieved while observing good extrapolation behavior.

cs.CE↗

arXiv2023

Extended Quasicontinuum Methodology for Highly Heterogeneous Discrete Systems

Lattice networks are indispensable to study heterogeneous materials such as concrete or rock as well as textiles and woven fabrics. Due to the discrete character of lattices, they quickly become computationally intensive. The QuasiContinuum (QC) Method resolves this challenge by interpolating the displacement of the underlying lattice with a coarser finite element mesh and sampling strategies to accelerate the assembly of the resulting system of governing equations. In lattices with complex heterogeneous microstructures with a high number of randomly shaped inclusions the QC leads to an almost fully-resolved system due to the many interfaces. In the present study the QC Method is expanded with enrichment strategies from the eXtended Finite Element Method (XFEM) to resolve material interfaces using nonconforming meshes. The goal of this contribution is to bridge this gap and improve the computational efficiency of the method. To this end, four different enrichment strategies are compared in terms of their accuracy and convergence behavior. These include the Heaviside, absolute value, modified absolute value and the corrected XFEM enrichment. It is shown that the Heaviside enrichment is the most accurate and straightforward to implement. A first-order interaction based summation rule is applied and adapted for the extended QC for elements intersected by a material interface to complement the Heaviside enrichment. The developed methodology is demonstrated by three numerical examples in comparison with the standard QC and the full solution. The extended QC is also able to predict the results with 5 percent error compared to the full solution, while employing almost one order of magnitude fewer degrees of freedom than the standard QC and even more compared to the fully-resolved system.

cond-mat.mtrl-sci↗

arXiv2023

Bayesian Approach to Micromechanical Parameter Identification Using Integrated Digital Image Correlation

Materials with heterogeneous structures exhibit complex physical processes such as delamination, cracks, and plasticity, which require micromechanical parameters for understanding. However, identifying these parameters is challenging due to micro-macro length scale differences, ambiguity in boundary conditions, and required high resolution, among others. While the Integrated Digital Image Correlation (IDIC) method is widely used for this purpose, it suffers from sensitivity to boundary data errors and limited identification of parameters within well-posed problems. To address these issues, a Bayesian approach is proposed for micromechanical parameter identification using the Metropolis--Hastings Algorithm (MHA) to estimate probability distributions of bulk and shear moduli and boundary condition parameters. The proposed approach is compared to two versions of deterministic IDIC method under artificially introduced errors. Although MHA is computationally more expensive and in certain cases less accurate than BE-IDIC, it offers significant advantages, including the ability to optimize a large number of parameters, obtain statistical characterization and insights into individual parameter relationships. The paper highlights the benefits of the non-normalized approach to parameter identification with MHA, which significantly improves the robustness in handling boundary noise, compared to deterministic IDIC. The study considers a fiber-reinforced composite sample under plane strain assumption.

math.AP↗

arXiv2022

Learning constitutive models from microstructural simulations via a non-intrusive reduced basis method: Extension to geometrical parameterizations

Understanding structure-property relations is essential to optimally design materials for specific applications. Two-scale simulations are often employed to analyze the effect of the microstructure on a component's macroscopic properties. However, they are typically computationally expensive and infeasible in multi-query contexts such as optimization and material design. To make such analyses amenable, the microscopic simulations can be replaced by surrogate models that must be able to handle a wide range of microstructural parameters. This work focuses on extending the methodology of a previous work, where an accurate surrogate model was constructed for microstructures under varying loading and material parameters using proper orthogonal decomposition and Gaussian process regression, to treat geometrical parameters. To this end, a method that transforms different geometries onto a parent domain is presented. We propose to solve an auxiliary problem based on linear elasticity to obtain the geometrical transformations. Using these transformations, combined with the nonlinear microscopic problem, we derive a fast-to-evaluate surrogate model with the following key features: (1) the predictions of the effective quantities are independent of the auxiliary problem, (2) the predicted stress fields fulfill the microscopic balance laws and are periodic, (3) the method is non-intrusive, (4) the stress field for all geometries can be recovered, and (5) the sensitivities are available and can be readily used for optimization and material design. The proposed methodology is tested on several composite microstructures, where rotations and large variations in the shape of inclusions are considered. Finally, a two-scale example is shown, where the surrogate model achieves a high accuracy and significant speed up, demonstrating its potential in two-scale shape optimization and material design problems.

cs.CE↗

arXiv2022

Learning constitutive models from microstructural simulations via a non-intrusive reduced basis method

In order to optimally design materials, it is crucial to understand the structure-property relations in the material by analyzing the effect of microstructure parameters on the macroscopic properties. In computational homogenization, the microstructure is thus explicitly modeled inside the macrostructure, leading to a coupled two-scale formulation. Unfortunately, the high computational costs of such multiscale simulations often render the solution of design, optimization, or inverse problems infeasible. To address this issue, we propose in this work a non-intrusive reduced basis method to construct inexpensive surrogates for parametrized microscale problems; the method is specifically well-suited for multiscale simulations since the coupled simulation is decoupled into two independent problems: (1) solving the microscopic problem for different (loading or material) parameters and learning a surrogate model from the data; and (2) solving the macroscopic problem with the learned material model. The proposed method has three key features. First, the microscopic stress field can be fully recovered. Second, the method is able to accurately predict the stress field for a wide range of material parameters; furthermore, the derivatives of the effective stress with respect to the material parameters are available and can be readily utilized in solving optimization problems. Finally, it is more data efficient, i.e. requiring less training data, as compared to directly performing a regression on the effective stress. For the microstructures in the two test problems considered, the mean approximation error of the effective stress is as low as 0.1% despite using a relatively small training dataset. Embedded into the macroscopic problem, the reduced order model leads to an online speed up of approximately three orders of magnitude while maintaining a high accuracy as compared to the FE$^2$ solver.

cs.CE↗

arXiv2020

Reduced integration schemes in micromorphic computational homogenization of elastomeric mechanical metamaterials

Exotic behaviour of mechanical metamaterials often relies on an internal transformation of the underlying microstructure triggered by its local instabilities, rearrangements, and rotations. Depending on the presence and magnitude of such a transformation, effective properties of a metamaterial may change significantly. To capture this phenomenon accurately and efficiently, homogenization schemes are required that reflect microstructural as well as macro-structural instabilities, large deformations, and non-local effects. To this end, a micromorphic computational homogenization scheme has recently been developed, which employs the particular microstructural transformation as a non-local mechanism, magnitude of which is governed by an additional coupled partial differential equation. Upon discretizing the resulting problem it turns out that the macroscopic stiffness matrix requires integration of macro-element basis functions as well as their derivatives, thus calling for a higher-order integration rules. Because evaluation of constitutive law in multiscale schemes involves an expensive solution of a non-linear boundary value problem, computational efficiency can be improved by reducing the number of integration points. Therefore, the goal of this paper is to investigate reduced-order schemes in computational homogenization, with emphasis on the stability of the resulting elements. In particular, arguments for lowering the order of integration from the expensive mass-matrix to a cheaper stiffness-matrix equivalent are first outlined. An efficient one-point integration quadrilateral element is then introduced and proper hourglass stabilization discussed. Performance of the resulting set of elements is finally tested on a benchmark bending example, showing that we achieve accuracy comparable to the full quadrature rules.

cond-mat.soft↗

arXiv2017

An adaptive variational Quasicontinuum methodology for lattice networks with localized damage

Lattice networks with dissipative interactions can be used to describe the mechanics of discrete meso-structures of materials such as 3D-printed structures and foams. This contribution deals with the crack initiation and propagation in such materials and focuses on an adaptive multiscale approach that captures the spatially evolving fracture. Lattice networks naturally incorporate non-locality, large deformations, and dissipative mechanisms taking place inside fracture zones. Because the physically relevant length scales are significantly larger than those of individual interactions, discrete models are computationally expensive. The Quasicontinuum (QC) method is a multiscale approach specifically constructed for discrete models. This method reduces the computational cost by fully resolving the underlying lattice only in regions of interest, while coarsening elsewhere. In this contribution, the (variational) QC is applied to damageable lattices for engineering-scale predictions. To deal with the spatially evolving fracture zone, an adaptive scheme is proposed. Implications induced by the adaptive procedure are discussed from the energy-consistency point of view, and theoretical considerations are demonstrated on two examples. The first one serves as a proof of concept, illustrates the consistency of the adaptive schemes, and presents errors in energies. The second one demonstrates the performance of the adaptive QC scheme for a more complex problem.

cond-mat.mtrl-sci↗

arXiv2017

eXtended Variational Quasicontinuum Methodology for Lattice Networks with Damage and Crack Propagation

Lattice networks with dissipative interactions are often employed to analyze materials with discrete micro- or meso-structures, or for a description of heterogeneous materials which can be modelled discretely. They are, however, computationally prohibitive for engineering-scale applications. The (variational) QuasiContinuum (QC) method is a concurrent multiscale approach that reduces their computational cost by fully resolving the (dissipative) lattice network in small regions of interest while coarsening elsewhere. When applied to damageable lattices, moving crack tips can be captured by adaptive mesh refinement schemes, whereas fully-resolved trails in crack wakes can be removed by mesh coarsening. In order to address crack propagation efficiently and accurately, we develop in this contribution the necessary generalizations of the variational QC methodology. First, a suitable definition of crack paths in discrete systems is introduced, which allows for their geometrical representation in terms of the signed distance function. Second, special function enrichments based on the partition of unity concept are adopted, in order to capture kinematics in the wakes of crack tips. Third, a summation rule that reflects the adopted enrichment functions with sufficient degree of accuracy is developed. Finally, as our standpoint is variational, we discuss implications of the mesh refinement and coarsening from an energy-consistency point of view. All theoretical considerations are demonstrated using two numerical examples for which the resulting reaction forces, energy evolutions, and crack paths are compared to those of the direct numerical simulations.

cond-mat.mtrl-sci↗