Roger Ghanem

Bedřich Sousedík, Roger G. Ghanem, Eric T. Phipps

Use of the stochastic Galerkin finite element methods leads to large systems of linear equations obtained by the discretization of tensor product solution spaces along their spatial and stochastic dimensions. These systems are typically solved iteratively by a Krylov subspace method. We propose a preconditioner which takes an advantage of the recursive hierarchy in the structure of the global matrices. In particular, the matrices posses a recursive hierarchical two-by-two structure, with one of the submatrices block diagonal. Each one of the diagonal blocks in this submatrix is closely related to the deterministic mean-value problem, and the action of its inverse is in the implementation approximated by inner loops of Krylov iterations. Thus our hierarchical Schur complement preconditioner combines, on each level in the approximation of the hierarchical structure of the global matrix, the idea of Schur complement with loops for a number of mutually independent inner Krylov iterations, and several matrix-vector multiplications for the off-diagonal blocks. Neither the global matrix, nor the matrix of the preconditioner need to be formed explicitly. The ingredients include only the number of stiffness matrices from the truncated Karhunen-Loève expansion and a good preconditioned for the mean-value deterministic problem. We provide a condition number bound for a model elliptic problem and the performance of the method is illustrated by numerical experiments.

Christian Soize, Roger Ghanem

PLoM (Probabilistic Learning on Manifolds) is a method introduced in 2016 for handling small training datasets by projecting an Itô equation from a stochastic dissipative Hamiltonian dynamical system, acting as the MCMC generator, for which the KDE-estimated probability measure with the training dataset is the invariant measure. PLoM performs a projection on a reduced-order vector basis related to the training dataset, using the diffusion maps (DMAPS) basis constructed with a time-independent isotropic kernel. In this paper, we propose a new ISDE projection vector basis built from a transient anisotropic kernel, providing an alternative to the DMAPS basis to improve statistical surrogates for stochastic manifolds with heterogeneous data. The construction ensures that for times near the initial time, the DMAPS basis coincides with the transient basis. For larger times, the differences between the two bases are characterized by the angle of their spanned vector subspaces. The optimal instant yielding the optimal transient basis is determined using an estimation of mutual information from Information Theory, which is normalized by the entropy estimation to account for the effects of the number of realizations used in the estimations. Consequently, this new vector basis better represents statistical dependencies in the learned probability measure for any dimension. Three applications with varying levels of statistical complexity and data heterogeneity validate the proposed theory, showing that the transient anisotropic kernel improves the learned probability measure.

Dimitris G. Giovanis, Ellis Crabtree, Roger G. Ghanem et al.

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent) spaces in the high-dimensional data (ambient) space. Two approaches for sampling from the latent data density are described. The first is a score-based diffusion model, which is trained to map a standard normal distribution to the latent data distribution using a neural network. The second one involves solving an Itô stochastic differential equation in the latent space. Additional realizations of the data are generated by lifting the samples back to the ambient space using Double Diffusion Maps, a recently introduced technique typically employed in studying dynamical system reduction; here the focus lies in sampling densities rather than system dynamics. The proposed approaches enable sampling high dimensional data densities restricted to low-dimensional, a priori unknown manifolds. The efficacy of the proposed framework is demonstrated through a benchmark problem and a material with multiscale structure.

Dimitris G Giovanis, Nikolaos Evangelou, Ioannis G Kevrekidis et al.

We present a generative learning framework for probabilistic sampling based on an extension of the Probabilistic Learning on Manifolds (PLoM) approach, which is designed to generate statistically consistent realizations of a random vector in a finite-dimensional Euclidean space, informed by a limited (yet representative) set of observations. In its original form, PLoM constructs a reduced-order probabilistic model by combining three main components: (a) kernel density estimation to approximate the underlying probability measure, (b) Diffusion Maps to uncover the intrinsic low-dimensional manifold structure, and (c) a reduced-order Ito Stochastic Differential Equation (ISDE) to sample from the learned distribution. A key challenge arises, however, when the number of available data points N is small and the dimensionality of the diffusion-map basis approaches N, resulting in overfitting and loss of generalization. To overcome this limitation, we propose an enabling extension that implements a synthesis of Double Diffusion Maps -- a technique capable of capturing multiscale geometric features of the data -- with Geometric Harmonics (GH), a nonparametric reconstruction method that allows smooth nonlinear interpolation in high-dimensional ambient spaces. This approach enables us to solve a full-order ISDE directly in the latent space, preserving the full dynamical complexity of the system, while leveraging its reduced geometric representation. The effectiveness and robustness of the proposed method are illustrated through two numerical studies: one based on data generated from two-dimensional Hermite polynomial functions and another based on high-fidelity simulations of a detonation wave in a reactive flow.

Waad Subber, Piyush Pandita, Sayan Ghosh et al.

Most common mechanistic models are traditionally presented in mathematical forms to explain a given physical phenomenon. Machine learning algorithms, on the other hand, provide a mechanism to map the input data to output without explicitly describing the underlying physical process that generated the data. We propose a Data-based Physics Discovery (DPD) framework for automatic discovery of governing equations from observed data. Without a prior definition of the model structure, first a free-form of the equation is discovered, and then calibrated and validated against the available data. In addition to the observed data, the DPD framework can utilize available prior physical models, and domain expert feedback. When prior models are available, the DPD framework can discover an additive or multiplicative correction term represented symbolically. The correction term can be a function of the existing input variable to the prior model, or a newly introduced variable. In case a prior model is not available, the DPD framework discovers a new data-based standalone model governing the observations. We demonstrate the performance of the proposed framework on a real-world application in the aerospace industry.

Christian Soize, Roger Ghanem

A novel extension of the Probabilistic Learning on Manifolds (PLoM) is presented. It makes it possible to synthesize solutions to a wide range of nonlinear stochastic boundary value problems described by partial differential equations (PDEs) for which a stochastic computational model (SCM) is available and depends on a vector-valued random control parameter. The cost of a single numerical evaluation of this SCM is assumed to be such that only a limited number of points can be computed for constructing the training dataset (small data). Each point of the training dataset is made up realizations from a vector-valued stochastic process (the stochastic solution) and the associated random control parameter on which it depends. The presented PLoM constrained by PDE allows for generating a large number of learned realizations of the stochastic process and its corresponding random control parameter. These learned realizations are generated so as to minimize the vector-valued random residual of the PDE in the mean-square sense. Appropriate novel methods are developed to solve this challenging problem. Three applications are presented. The first one is a simple uncertain nonlinear dynamical system with a nonstationary stochastic excitation. The second one concerns the 2D nonlinear unsteady Navier-Stokes equations for incompressible flows in which the Reynolds number is the random control parameter. The last one deals with the nonlinear dynamics of a 3D elastic structure with uncertainties. The results obtained make it possible to validate the PLoM constrained by stochastic PDE but also provide further validation of the PLoM without constraint.

Ruda Zhang, Roger Ghanem

Probabilistic models of data sets often exhibit salient geometric structure. Such a phenomenon is summed up in the manifold distribution hypothesis, and can be exploited in probabilistic learning. Here we present normal-bundle bootstrap (NBB), a method that generates new data which preserve the geometric structure of a given data set. Inspired by algorithms for manifold learning and concepts in differential geometry, our method decomposes the underlying probability measure into a marginalized measure on a learned data manifold and conditional measures on the normal spaces. The algorithm estimates the data manifold as a density ridge, and constructs new data by bootstrapping projection vectors and adding them to the ridge. We apply our method to the inference of density ridge and related statistics, and data augmentation to reduce overfitting.

Christian Soize, Roger Ghanem

This paper tackles the challenge presented by small-data to the task of Bayesian inference. A novel methodology, based on manifold learning and manifold sampling, is proposed for solving this computational statistics problem under the following assumptions: 1) neither the prior model nor the likelihood function are Gaussian and neither can be approximated by a Gaussian measure; 2) the number of functional input (system parameters) and functional output (quantity of interest) can be large; 3) the number of available realizations of the prior model is small, leading to the small-data challenge typically associated with expensive numerical simulations; the number of experimental realizations is also small; 4) the number of the posterior realizations required for decision is much larger than the available initial dataset. The method and its mathematical aspects are detailed. Three applications are presented for validation: The first two involve mathematical constructions aimed to develop intuition around the method and to explore its performance. The third example aims to demonstrate the operational value of the method using a more complex application related to the statistical inverse identification of the non-Gaussian matrix-valued random elasticity field of a damaged biological tissue (osteoporosis in a cortical bone) using ultrasonic waves.

Steven Atkinson, Waad Subber, Liping Wang et al.

We present a method of discovering governing differential equations from data without the need to specify a priori the terms to appear in the equation. The input to our method is a dataset (or ensemble of datasets) corresponding to a particular solution (or ensemble of particular solutions) of a differential equation. The output is a human-readable differential equation with parameters calibrated to the individual particular solutions provided. The key to our method is to learn differentiable models of the data that subsequently serve as inputs to a genetic programming algorithm in which graphs specify computation over arbitrary compositions of functions, parameters, and (potentially differential) operators on functions. Differential operators are composed and evaluated using recursive application of automatic differentiation, allowing our algorithm to explore arbitrary compositions of operators without the need for human intervention. We also demonstrate an active learning process to identify and remedy deficiencies in the proposed governing equations.

Ramakrishna Tipireddy, Eric T. Phipps, Roger G. Ghanem

In this work, solvers and preconditioners based on Gauss-Seidel and Jacobi algorithms are explored for stochastic Galerkin discretization of partial differential equations (PDEs) with random input data. Gauss-Seidel and Jacobi algorithms are formulated such that the existing software is leveraged in the computational effort. These algorithms are also used as preconditioners to Krylov iterative methods. The solvers and preconditiners are compared with Krylov based iterative methods with the traditional mean-based preconditioner [13] and Kronecker-product preconditioner [17] by solving a steady state state advection-diffusion equation, which upon discretization, results in a non-symmetric positive definite matrix on left-hand-side. Numerical results show that an approximate version of Gauss-Seidel algorithm is a good preconditioner for GMRES to solve non-symmetric Galerkin system of equations.

C. Soizea, R. Ghanem, C. Safta et al.

In a recent paper, the authors proposed a general methodology for probabilistic learning on manifolds. The method was used to generate numerical samples that are statistically consistent with an existing dataset construed as a realization from a non-Gaussian random vector. The manifold structure is learned using diffusion manifolds and the statistical sample generation is accomplished using a projected Ito stochastic differential equation. This probabilistic learning approach has been extended to polynomial chaos representation of databases on manifolds and to probabilistic nonconvex constrained optimization with a fixed budget of function evaluations. The methodology introduces an isotropic-diffusion kernel with hyperparameter ε. Currently, ε is more or less arbitrarily chosen. In this paper, we propose a selection criterion for identifying an optimal value of ε, based on a maximum entropy argument. The result is a comprehensive, closed, probabilistic model for characterizing data sets with hidden constraints. This entropy argument ensures that out of all possible models, this is the one that is the most uncertain beyond any specified constraints, which is selected. Applications are presented for several databases.

Panagiotis Tsilifis, Xun Huan, Cosmin Safta et al.

Basis adaptation in Homogeneous Chaos spaces rely on a suitable rotation of the underlying Gaussian germ. Several rotations have been proposed in the literature resulting in adaptations with different convergence properties. In this paper we present a new adaptation mechanism that builds on compressive sensing algorithms, resulting in a reduced polynomial chaos approximation with optimal sparsity. The developed adaptation algorithm consists of a two-step optimization procedure that computes the optimal coefficients and the input projection matrix of a low dimensional chaos expansion with respect to an optimally rotated basis. We demonstrate the attractive features of our algorithm through several numerical examples including the application on Large-Eddy Simulation (LES) calculations of turbulent combustion in a HIFiRE scramjet engine.

Panagiotis Tsilifis, Roger G. Ghanem, Paris Hajali

Experimental design is crucial for inference where limitations in the data collection procedure are present due to cost or other restrictions. Optimal experimental designs determine parameters that in some appropriate sense make the data the most informative possible. In a Bayesian setting this is translated to updating to the best possible posterior. Information theoretic arguments have led to the formation of the expected information gain as a design criterion. This can be evaluated mainly by Monte Carlo sampling and maximized by using stochastic approximation methods, both known for being computationally expensive tasks. We propose a framework where a lower bound of the expected information gain is used as an alternative design criterion. In addition to alleviating the computational burden, this also addresses issues concerning estimation bias. The problem of permeability inference in a large contaminated area is used to demonstrate the validity of our approach where we employ the massively parallel version of the multiphase multicomponent simulator TOUGH2 to simulate contaminant transport and a Polynomial Chaos approximation of the forward model that further accelerates the objective function evaluations. The proposed methodology is demonstrated to a setting where field measurements are available.