Reese E. Jones

Jan N. Fuhg, Craig M. Hamel, Kyle Johnson et al.

The development of accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions and from the viewpoint of data availability, verification, and validation. Recently, data-driven modeling approaches have been proposed that aim to establish stress-evolution laws that avoid user-chosen functional forms by relying on machine learning representations and algorithms. However, these approaches not only require a significant amount of data but also need data that probes the full stress space with a variety of complex loading paths. Furthermore, they rarely enforce all necessary thermodynamic principles as hard constraints. Hence, they are in particular not suitable for low-data or limited-data regimes, where the first arises from the cost of obtaining the data and the latter from the experimental limitations of obtaining labeled data, which is commonly the case in engineering applications. In this work, we discuss a hybrid framework that can work on a variable amount of data by relying on the modularity of the elastoplasticity formulation where each component of the model can be chosen to be either a classical phenomenological or a data-driven model depending on the amount of available information and the complexity of the response. The method is tested on synthetic uniaxial data coming from simulations as well as cyclic experimental data for structural materials. The discovered material models are found to not only interpolate well but also allow for accurate extrapolation in a thermodynamically consistent manner far outside the domain of the training data. Training aspects and details of the implementation of these models into Finite Element simulations are discussed and analyzed.

Jan N. Fuhg, Reese E. Jones, Nikolaos Bouklas

Data-driven constitutive modeling with neural networks has received increased interest in recent years due to its ability to easily incorporate physical and mechanistic constraints and to overcome the challenging and time-consuming task of formulating phenomenological constitutive laws that can accurately capture the observed material response. However, even though neural network-based constitutive laws have been shown to generalize proficiently, the generated representations are not easily interpretable due to their high number of trainable parameters. Sparse regression approaches exist that allow to obtaining interpretable expressions, but the user is tasked with creating a library of model forms which by construction limits their expressiveness to the functional forms provided in the libraries. In this work, we propose to train regularized physics-augmented neural network-based constitutive models utilizing a smoothed version of $L^{0}$-regularization. This aims to maintain the trustworthiness inherited by the physical constraints, but also enables interpretability which has not been possible thus far on any type of machine learning-based constitutive model where model forms were not assumed a-priory but were actually discovered. During the training process, the network simultaneously fits the training data and penalizes the number of active parameters, while also ensuring constitutive constraints such as thermodynamic consistency. We show that the method can reliably obtain interpretable and trustworthy constitutive models for compressible and incompressible hyperelasticity, yield functions, and hardening models for elastoplasticity, for synthetic and experimental data.

Ruben Villarreal, Nikolaos N. Vlassis, Nhon N. Phan et al.

Experimental data is costly to obtain, which makes it difficult to calibrate complex models. For many models an experimental design that produces the best calibration given a limited experimental budget is not obvious. This paper introduces a deep reinforcement learning (RL) algorithm for design of experiments that maximizes the information gain measured by Kullback-Leibler (KL) divergence obtained via the Kalman filter (KF). This combination enables experimental design for rapid online experiments where traditional methods are too costly. We formulate possible configurations of experiments as a decision tree and a Markov decision process (MDP), where a finite choice of actions is available at each incremental step. Once an action is taken, a variety of measurements are used to update the state of the experiment. This new data leads to a Bayesian update of the parameters by the KF, which is used to enhance the state representation. In contrast to the Nash-Sutcliffe efficiency (NSE) index, which requires additional sampling to test hypotheses for forward predictions, the KF can lower the cost of experiments by directly estimating the values of new data acquired through additional actions. In this work our applications focus on mechanical testing of materials. Numerical experiments with complex, history-dependent models are used to verify the implementation and benchmark the performance of the RL-designed experiments.

Jan N. Fuhg, Nikolaos Bouklas, Reese E. Jones

Data-driven constitutive modeling frameworks based on neural networks and classical representation theorems have recently gained considerable attention due to their ability to easily incorporate constitutive constraints and their excellent generalization performance. In these models, the stress prediction follows from a linear combination of invariant-dependent coefficient functions and known tensor basis generators. However, thus far the formulations have been limited to stress representations based on the classical Rivlin and Ericksen form, while the performance of alternative representations has yet to be investigated. In this work, we survey a variety of tensor basis neural network models for modeling hyperelastic materials in a finite deformation context, including a number of so far unexplored formulations which use theoretically equivalent invariants and generators to Finger-Rivlin-Ericksen. Furthermore, we compare potential-based and coefficient-based approaches, as well as different calibration techniques. Nine variants are tested against both noisy and noiseless datasets for three different materials. Theoretical and practical insights into the performance of each formulation are given.

Saibal De, Reese E. Jones, Hemanth Kolla

Stochastic collocation (SC) is a well-known non-intrusive method of constructing surrogate models for uncertainty quantification. In dynamical systems, SC is especially suited for full-field uncertainty propagation that characterizes the distributions of the high-dimensional primary solution fields of a model with stochastic input parameters. However, due to the highly nonlinear nature of the parameter-to-solution map in even the simplest dynamical systems, the constructed SC surrogates are often inaccurate. This work presents an alternative approach, where we apply the SC approximation over the dynamics of the model, rather than the solution. By combining the data-driven sparse identification of nonlinear dynamics (SINDy) framework with SC, we construct dynamics surrogates and integrate them through time to construct the surrogate solutions. We demonstrate that the SC-over-dynamics framework leads to smaller errors, both in terms of the approximated system trajectories as well as the model state distributions, when compared against full-field SC applied to the solutions directly. We present numerical evidence of this improvement using three test problems: a chaotic ordinary differential equation, and two partial differential equations from solid mechanics.

Reese Jones, Cosmin Safta, Ari Frankel

Many material response functions depend strongly on microstructure, such as inhomogeneities in phase or orientation. Homogenization presents the task of predicting the mean response of a sample of the microstructure to external loading for use in subgrid models and structure-property explorations. Although many microstructural fields have obvious segmentations, learning directly from the graph induced by the segmentation can be difficult because this representation does not encode all the information of the full field. We develop a means of deep learning of hidden features on the reduced graph given the native discretization and a segmentation of the initial input field. The features are associated with regions represented as nodes on the reduced graph. This reduced representation is then the basis for the subsequent multi-level/scale graph convolutional network model. There are a number of advantages of reducing the graph before fully processing with convolutional layers it, such as interpretable features and efficiency on large meshes. We demonstrate the performance of the proposed network relative to convolutional neural networks operating directly on the native discretization of the data using three physical exemplars.

Asghar A. Jadoon, D. Thomas Seidl, Reese E. Jones et al.

The black-box nature of neural networks limits the ability to encode or impose specific structural relationships between inputs and outputs. While various studies have introduced architectures that ensure the network's output adheres to a particular form in relation to certain inputs, the majority of these approaches impose constraints on only a single set of inputs. This paper introduces a novel neural network architecture, termed the Input Specific Neural Network (ISNN), which extends this concept by allowing scalar-valued outputs to be subject to multiple constraints. Specifically, the ISNN can enforce convexity in some inputs, non-decreasing monotonicity combined with convexity with respect to others, and simple non-decreasing monotonicity or arbitrary relationships with additional inputs. The paper presents two distinct ISNN architectures, along with equations for the first and second derivatives of the output with respect to the inputs. These networks are broadly applicable. In this work, we restrict their usage to solving problems in computational mechanics. In particular, we show how they can be effectively applied to fitting data-driven constitutive models. We then embed our trained data-driven constitutive laws into a finite element solver where significant time savings can be achieved by using explicit manual differentiation using the derived equations as opposed to automatic differentiation. We also show how ISNNs can be used to learn structural relationships between inputs and outputs via a binary gating mechanism. Particularly, ISNNs are employed to model an anisotropic free energy potential to get the homogenized macroscopic response in a decoupled multiscale setting, where the network learns whether or not the potential should be modeled as polyconvex, and retains only the relevant layers while using the minimum number of inputs.

Govinda Anantha Padmanabha, Cosmin Safta, Nikolaos Bouklas et al.

We propose a Stein variational gradient descent method to concurrently sparsify, train, and provide uncertainty quantification of a complexly parameterized model such as a neural network. It employs a graph reconciliation and condensation process to reduce complexity and increase similarity in the Stein ensemble of parameterizations. Therefore, the proposed condensed Stein variational gradient (cSVGD) method provides uncertainty quantification on parameters, not just outputs. Furthermore, the parameter reduction speeds up the convergence of the Stein gradient descent as it reduces the combinatorial complexity by aligning and differentiating the sensitivity to parameters. These properties are demonstrated with an illustrative example and an application to a representation problem in solid mechanics.

Jeremiah Hauth, Cosmin Safta, Xun Huan et al.

The application of neural network models to scientific machine learning tasks has proliferated in recent years. In particular, neural network models have proved to be adept at modeling processes with spatial-temporal complexity. Nevertheless, these highly parameterized models have garnered skepticism in their ability to produce outputs with quantified error bounds over the regimes of interest. Hence there is a need to find uncertainty quantification methods that are suitable for neural networks. In this work we present comparisons of the parametric uncertainty quantification of neural networks modeling complex spatial-temporal processes with Hamiltonian Monte Carlo and Stein variational gradient descent and its projected variant. Specifically we apply these methods to graph convolutional neural network models of evolving systems modeled with recurrent neural network and neural ordinary differential equations architectures. We show that Stein variational inference is a viable alternative to Monte Carlo methods with some clear advantages for complex neural network models. For our exemplars, Stein variational interference gave similar uncertainty profiles through time compared to Hamiltonian Monte Carlo, albeit with generally more generous variance.Projected Stein variational gradient descent also produced similar uncertainty profiles to the non-projected counterpart, but large reductions in the active weight space were confounded by the stability of the neural network predictions and the convoluted likelihood landscape.

Steven Yang, Michal Levin, Govinda Anantha Padmanabha et al.

Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical properties. This work presents an integrated experimental and computational investigation into the composition-dependent mechanical behavior of 3D printed digital materials. We experimentally characterize five formulations, combining soft and rigid UV-cured polymers under uniaxial tension and torsion across three strain and twist rates. The results reveal nonlinear and rate-dependent responses that strongly depend on composition. To model this behavior, we develop a physics-augmented neural network (PANN) that combines a partially input convex neural network (pICNN) for learning the composition-dependent hyperelastic strain energy function with a quasi-linear viscoelastic (QLV) formulation for time-dependent response. The pICNN ensures convexity with respect to strain invariants while allowing non-convex dependence on composition. To enhance interpretability, we apply $L_0$ sparsification. For the time-dependent response, we introduce a multilayer perceptron (MLP) to predict viscoelastic relaxation parameters from composition. The proposed model accurately captures the nonlinear, rate-dependent behavior of 3D printed digital materials in both uniaxial tension and torsion, achieving high predictive accuracy for interpolated material compositions. This approach provides a scalable framework for automated, composition-aware constitutive model discovery for multi-material 3D printing.

Ravi Patel, Cosmin Safta, Reese E. Jones

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

Wyatt Bridgman, Uma Balakrishnan, Reese Jones et al.

In the field of surrogate modeling, polynomial chaos expansion (PCE) allows practitioners to construct inexpensive yet accurate surrogates to be used in place of the expensive forward model simulations. For black-box simulations, non-intrusive PCE allows the construction of these surrogates using a set of simulation response evaluations. In this context, the PCE coefficients can be obtained using linear regression, which is also known as point collocation or stochastic response surfaces. Regression exhibits better scalability and can handle noisy function evaluations in contrast to other non-intrusive approaches, such as projection. However, since over-sampling is generally advisable for the linear regression approach, the simulation requirements become prohibitive for expensive forward models. We propose to leverage transfer learning whereby knowledge gained through similar PCE surrogate construction tasks (source domains) is transferred to a new surrogate-construction task (target domain) which has a limited number of forward model simulations (training data). The proposed transfer learning strategy determines how much, if any, information to transfer using new techniques inspired by Bayesian modeling and data assimilation. The strategy is scrutinized using numerical investigations and applied to an engineering problem from the oil and gas industry.

Govinda Anantha Padmanabha, Jan Niklas Fuhg, Cosmin Safta et al.

Most scientific machine learning (SciML) applications of neural networks involve hundreds to thousands of parameters, and hence, uncertainty quantification for such models is plagued by the curse of dimensionality. Using physical applications, we show that $L_0$ sparsification prior to Stein variational gradient descent ($L_0$+SVGD) is a more robust and efficient means of uncertainty quantification, in terms of computational cost and performance than the direct application of SGVD or projected SGVD methods. Specifically, $L_0$+SVGD demonstrates superior resilience to noise, the ability to perform well in extrapolated regions, and a faster convergence rate to an optimal solution.

Ari Frankel, Cosmin Safta, Coleman Alleman et al.

Predicting the evolution of a representative sample of a material with microstructure is a fundamental problem in homogenization. In this work we propose a graph convolutional neural network that utilizes the discretized representation of the initial microstructure directly, without segmentation or clustering. Compared to feature-based and pixel-based convolutional neural network models, the proposed method has a number of advantages: (a) it is deep in that it does not require featurization but can benefit from it, (b) it has a simple implementation with standard convolutional filters and layers, (c) it works natively on unstructured and structured grid data without interpolation (unlike pixel-based convolutional neural networks), and (d) it preserves rotational invariance like other graph-based convolutional neural networks. We demonstrate the performance of the proposed network and compare it to traditional pixel-based convolution neural network models and feature-based graph convolutional neural networks on multiple large datasets.

Ari Frankel, Reese Jones, Laura Swiler

In this work, we develop Gaussian process regression (GPR) models of hyperelastic material behavior. First, we consider the direct approach of modeling the components of the Cauchy stress tensor as a function of the components of the Finger stretch tensor in a Gaussian process. We then consider an improvement on this approach that embeds rotational invariance of the stress-stretch constitutive relation in the GPR representation. This approach requires fewer training examples and achieves higher accuracy while maintaining invariance to rotations exactly. Finally, we consider an approach that recovers the strain-energy density function and derives the stress tensor from this potential. Although the error of this model for predicting the stress tensor is higher, the strain-energy density is recovered with high accuracy from limited training data. The approaches presented here are examples of physics-informed machine learning. They go beyond purely data-driven approaches by embedding the physical system constraints directly into the Gaussian process representation of materials models.