arXiv subjects

Margaret Trautner

Publications and source records attributed to Margaret Trautner.

11 recordsLinked to original sources

arXiv2026

Enforcing Dirichlet Boundary Conditions in Operator Learning

Operator learning in scientific machine learning is concerned with approximation of maps between infinite-dimensional function spaces; such maps frequently arise as the solution operators of partial differential equations (PDEs). Neural operators have demonstrated broad empirical success at approximating such maps from data. However, most existing neural operator architectures enforce boundary conditions indirectly through training from data even though the boundary condition is often known exactly. Furthermore, existing modifications and approaches that do enforce boundary conditions explicitly suffer from impractical restrictions, including boundary smoothness, uniform grids, and separable, box-like domains. In this work, we propose an architecture which, independently of training, satisfies homogeneous Dirichlet boundary conditions, whilst simultaneously retaining the expressivity of existing kernel-integral neural operator architectures. This is achieved by enforcing the property that the output of each layer is contained in the span of a subset of the homogeneous Dirichlet eigenfunctions of the Laplacian on the output domain. The method requires only that the output domain be bounded with Lipschitz boundary and places no restriction on the choice of discretization, making it applicable to arbitrary mesh data and general geometries. We prove universal approximation for the resulting architecture; furthermore the approach we adopt in the analysis proves universality for a broad class of kernel-integral neural operators thereby uniting existing theory for a variety of operator learning methods. We validate the proposed method on maps defined by the coefficient to solution map in 2D PDEs: Darcy flow on a square domain and the Helmholtz equation on a circular domain. Comparisons are made with alternative methods.

math.NA↗

arXiv2025

Discretization Error of Fourier Neural Operators

Operator learning is a variant of machine learning that is designed to approximate maps between function spaces from data. The Fourier Neural Operator (FNO) is one of the main model architectures used for operator learning. The FNO combines linear and nonlinear operations in physical space with linear operations in Fourier space, leading to a parameterized map acting between function spaces. Although in definition, FNOs are objects in continuous space and perform convolutions on a continuum, their implementation is a discretized object performing computations on a grid, allowing efficient implementation via the FFT. Thus, there is a discretization error between the continuum FNO definition and the discretized object used in practice that is separate from other previously analyzed sources of model error. We examine this discretization error here and obtain algebraic rates of convergence in terms of the grid resolution as a function of the input regularity. Numerical experiments that validate the theory and describe model stability are performed. In addition, an algorithm is presented that leverages the discretization error and model error decomposition to optimize computational training time.

math.NA↗

arXiv2025

Learning Memory and Material Dependent Constitutive Laws

We propose and study a neural operator framework for learning memory- and material microstructure-dependent constitutive laws for heterogeneous materials. We work in the two-scale setting where homogenization theory provides a systematic approach to deriving macroscale constitutive laws, obviating the need to resolve complex microstructure repeatedly. However, the unit cell problems defining these constitutive models are typically not amenable to explicit evaluation. It is therefore of interest to learn constitutive models from data generated by the unit cell problem. Our proposed framework models homogenized constitutive laws with both memory- and microstructure-dependence through the use of Markovian recurrent and Fourier neural operators. The homogenization problem for Kelvin-Voigt viscoelastic materials is studied to provide firm theoretical foundations for our model. The theoretical properties of the cell problem in this Kelvin-Voigt setting motivate the proposed learning framework; and are also used to prove a universal approximation theorem for the learned macroscale constitutive model. Numerical experiments show that the proposed learning framework accurately learns memory- and microstructure-dependent viscoelastic and elasto-viscoplastic constitutive models, beyond the setting of the theory. Furthermore, we show that the learned constitutive models can be successfully deployed in macroscale simulation of material deformation for different microstructures without retraining.

math.NA↗

arXiv2025

Theory-to-Practice Gap for Neural Networks and Neural Operators

This work studies the sampling complexity of learning with ReLU neural networks and neural operators. For mappings belonging to relevant approximation spaces, we derive upper bounds on the best-possible convergence rate of any learning algorithm, with respect to the number of samples. In the finite-dimensional case, these bounds imply a gap between the parametric and sampling complexities of learning, known as the \emph{theory-to-practice gap}. In this work, a unified treatment of the theory-to-practice gap is achieved in a general $L^p$-setting, while at the same time improving available bounds in the literature. Furthermore, based on these results the theory-to-practice gap is extended to the infinite-dimensional setting of operator learning. Our results apply to Deep Operator Networks and integral kernel-based neural operators, including the Fourier neural operator. We show that the best-possible convergence rate in a Bochner $L^p$-norm is bounded by rates of order $1/p$.

cs.LG↗

arXiv2024

An operator learning perspective on parameter-to-observable maps

Computationally efficient surrogates for parametrized physical models play a crucial role in science and engineering. Operator learning provides data-driven surrogates that map between function spaces. However, instead of full-field measurements, often the available data are only finite-dimensional parametrizations of model inputs or finite observables of model outputs. Building on Fourier Neural Operators, this paper introduces the Fourier Neural Mappings (FNMs) framework that is able to accommodate such finite-dimensional vector inputs or outputs. The paper develops universal approximation theorems for the method. Moreover, in many applications the underlying parameter-to-observable (PtO) map is defined implicitly through an infinite-dimensional operator, such as the solution operator of a partial differential equation. A natural question is whether it is more data-efficient to learn the PtO map end-to-end or first learn the solution operator and subsequently compute the observable from the full-field solution. A theoretical analysis of Bayesian nonparametric regression of linear functionals, which is of independent interest, suggests that the end-to-end approach can actually have worse sample complexity. Extending beyond the theory, numerical results for the FNM approximation of three nonlinear PtO maps demonstrate the benefits of the operator learning perspective that this paper adopts.

cs.LG↗

arXiv2024

Learning Homogenization for Elliptic Operators

Multiscale partial differential equations (PDEs) arise in various applications, and several schemes have been developed to solve them efficiently. Homogenization theory is a powerful methodology that eliminates the small-scale dependence, resulting in simplified equations that are computationally tractable while accurately predicting the macroscopic response. In the field of continuum mechanics, homogenization is crucial for deriving constitutive laws that incorporate microscale physics in order to formulate balance laws for the macroscopic quantities of interest. However, obtaining homogenized constitutive laws is often challenging as they do not in general have an analytic form and can exhibit phenomena not present on the microscale. In response, data-driven learning of the constitutive law has been proposed as appropriate for this task. However, a major challenge in data-driven learning approaches for this problem has remained unexplored: the impact of discontinuities and corner interfaces in the underlying material. These discontinuities in the coefficients affect the smoothness of the solutions of the underlying equations. Given the prevalence of discontinuous materials in continuum mechanics applications, it is important to address the challenge of learning in this context; in particular, to develop underpinning theory that establishes the reliability of data-driven methods in this scientific domain. The paper addresses this unexplored challenge by investigating the learnability of homogenized constitutive laws for elliptic operators in the presence of such complexities. Approximation theory is presented, and numerical experiments are performed which validate the theory in the context of learning the solution operator defined by the cell problem arising in homogenization for elliptic PDEs.

math.NA↗

arXiv2023

Learning macroscopic internal variables and history dependence from microscopic models

This paper concerns the study of history dependent phenomena in heterogeneous materials in a two-scale setting where the material is specified at a fine microscopic scale of heterogeneities that is much smaller than the coarse macroscopic scale of application. We specifically study a polycrystalline medium where each grain is governed by crystal plasticity while the solid is subjected to macroscopic dynamic loads. The theory of homogenization allows us to solve the macroscale problem directly with a constitutive relation that is defined implicitly by the solution of the microscale problem. However, the homogenization leads to a highly complex history dependence at the macroscale, one that can be quite different from that at the microscale. In this paper, we examine the use of machine-learning, and especially deep neural networks, to harness data generated by repeatedly solving the finer scale model to: (i) gain insights into the history dependence and the macroscopic internal variables that govern the overall response; and (ii) to create a computationally efficient surrogate of its solution operator, that can directly be used at the coarser scale with no further modeling. We do so by introducing a recurrent neural operator (RNO), and show that: (i) the architecture and the learned internal variables can provide insight into the physics of the macroscopic problem; and (ii) that the RNO can provide multiscale, specifically FE2, accuracy at a cost comparable to a conventional empirical constitutive relation.

cond-mat.mtrl-sci↗

arXiv2022

Learning Markovian Homogenized Models in Viscoelasticity

Fully resolving dynamics of materials with rapidly-varying features involves expensive fine-scale computations which need to be conducted on macroscopic scales. The theory of homogenization provides an approach to derive effective macroscopic equations which eliminates the small scales by exploiting scale separation. An accurate homogenized model avoids the computationally-expensive task of numerically solving the underlying balance laws at a fine scale, thereby rendering a numerical solution of the balance laws more computationally tractable. In complex settings, homogenization only defines the constitutive model implicitly, and machine learning can be used to learn the constitutive model explicitly from localized fine-scale simulations. In the case of one-dimensional viscoelasticity, the linearity of the model allows for a complete analysis. We establish that the homogenized constitutive model may be approximated by a recurrent neural network (RNN) that captures the memory. The memory is encapsulated in the evolution of an appropriate finite set of internal variables, discovered through the learning process and dependent on the history of the strain. Simulations are presented which validate the theory. Guidance for the learning of more complex models, such as arise in plasticity, by similar techniques, is given.

math.NA↗

arXiv2021

Learn Like The Pro: Norms from Theory to Size Neural Computation

The optimal design of neural networks is a critical problem in many applications. Here, we investigate how dynamical systems with polynomial nonlinearities can inform the design of neural systems that seek to emulate them. We propose a Learnability metric and its associated features to quantify the near-equilibrium behavior of learning dynamics. Equating the Learnability of neural systems with equivalent parameter estimation metric of the reference system establishes bounds on network structure. In this way, norms from theory provide a good first guess for neural structure, which may then further adapt with data. The proposed approach neither requires training nor training data. It reveals exact sizing for a class of neural networks with multiplicative nodes that mimic continuous- or discrete-time polynomial dynamics. It also provides relatively tight lower size bounds for classical feed-forward networks that is consistent with simulated assessments.

cs.LG↗

arXiv2020

Informative Neural Ensemble Kalman Learning

In stochastic systems, informative approaches select key measurement or decision variables that maximize information gain to enhance the efficacy of model-related inferences. Neural Learning also embodies stochastic dynamics, but informative Learning is less developed. Here, we propose Informative Ensemble Kalman Learning, which replaces backpropagation with an adaptive Ensemble Kalman Filter to quantify uncertainty and enables maximizing information gain during Learning. After demonstrating Ensemble Kalman Learning's competitive performance on standard datasets, we apply the informative approach to neural structure learning. In particular, we show that when trained from the Lorenz-63 system's simulations, the efficaciously learned structure recovers the dynamical equations. To the best of our knowledge, Informative Ensemble Kalman Learning is new. Results suggest that this approach to optimized Learning is promising.

cs.LG↗

arXiv2019

Neural Integration of Continuous Dynamics

Neural dynamical systems are dynamical systems that are described at least in part by neural networks. The class of continuous-time neural dynamical systems must, however, be numerically integrated for simulation and learning. Here, we present a compact neural circuit for two common numerical integrators: the explicit fixed-step Runge-Kutta method of any order and the semi-implicit/predictor-corrector Adams-Bashforth-Moulton method. Modeled as constant-sized recurrent networks embedding a continuous neural differential equation, they achieve fully neural temporal output. Using the polynomial class of dynamical systems, we demonstrate the equivalence of neural and numerical integration.

cs.LG↗