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Olivier Roustant

Olivier Roustant appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

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Machine Learningmath.STStatistics Theorymath.PRmath.OCMethodologyApplicationsComputationmath.APphysics.flu-dynstat.OT

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Published work

16 published item(s)

preprint2026arXiv

Multifidelity Gaussian process regression for solving nonlinear partial differential equations

Solving nonlinear partial differential equations (PDEs) using kernel methods offers a compelling alternative to traditional numerical solvers. However, the performance of these methods strongly depends on the choice of kernel. In this work, as the available information is inherently multifidelity, we propose a kernel learning approach based on cokriging, leveraging empirical information from multifidelity simulations. In the first step, we fit a differentiable non-stationary kernel to an empirical kernel obtained from low-fidelity simulations. In the second step, we derive a high-fidelity kernel with estimated hyperparameters, and construct a corresponding high-fidelity mean using the multifidelity framework. These components can then be used within a Gaussian process framework for solving PDEs. Finally, we demonstrate the performance of the proposed physics-informed method on the Burgers' equation.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Physics-informed, boundary-constrained Gaussian process regression for the reconstruction of fluid flow fields

Gaussian process regression techniques have been used in fluid mechanics for the reconstruction of flow fields from a reduction-of-dimension perspective. A main ingredient in this setting is the construction of adapted covariance functions, or kernels, to obtain such estimates. In this paper, we present a general method for constraining a prescribed Gaussian process on an arbitrary compact set. The kernel of the pre-defined process must be at least continuous and may include other information about the studied phenomenon. This general boundary-constraining framework can be implemented with high flexibility for a broad range of engineering applications. From this, we derive physics-informed kernels for simulating two-dimensional velocity fields of an incompressible (divergence-free) flow around aerodynamic profiles. These kernels allow to define Gaussian process priors satisfying the incompressibility condition and the prescribed boundary conditions along the profile in a continuous manner. We describe an adapted numerical method for the boundary-constraining procedure parameterized by a measure on the compact set. The relevance of the methodology and performances are illustrated by numerical simulations of flows around a cylinder and a NACA 0412 airfoil profile, for which no observation at the boundary is needed at all.

0 citations0 reviewsNo code linkedOpen access
preprint2023arXiv

Characterization of the second order random fields subject to linear distributional PDE constraints

Let $L$ be a linear differential operator acting on functions defined over an open set $\mathcal{D}\subset \mathbb{R}^d$. In this article, we characterize the measurable second order random fields $U = (U(x))_{x\in\mathcal{D}}$ whose sample paths all verify the partial differential equation (PDE) $L(u) = 0$, solely in terms of their first two moments. When compared to previous similar results, the novelty lies in that the equality $L(u) = 0$ is understood in the sense of distributions, which is a powerful functional analysis framework mostly designed to study linear PDEs. This framework enables to reduce to the minimum the required differentiability assumptions over the first two moments of $(U(x))_{x\in\mathcal{D}}$ as well as over its sample paths in order to make sense of the PDE $L(U_ω)=0$. In view of Gaussian process regression (GPR) applications, we show that when $(U(x))_{x\in\mathcal{D}}$ is a Gaussian process (GP), the sample paths of $(U(x))_{x\in\mathcal{D}}$ conditioned on pointwise observations still verify the constraint $L(u)=0$ in the distributional sense. We finish by deriving a simple but instructive example, a GP model for the 3D linear wave equation, for which our theorem is applicable and where the previous results from the literature do not apply in general.

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preprint2022arXiv

A comparison of mixed-variables Bayesian optimization approaches

Most real optimization problems are defined over a mixed search space where the variables are both discrete and continuous. In engineering applications, the objective function is typically calculated with a numerically costly black-box simulation.General mixed and costly optimization problems are therefore of a great practical interest, yet their resolution remains in a large part an open scientific question. In this article, costly mixed problems are approached through Gaussian processes where the discrete variables are relaxed into continuous latent variables. The continuous space is more easily harvested by classical Bayesian optimization techniques than a mixed space would. Discrete variables are recovered either subsequently to the continuous optimization, or simultaneously with an additional continuous-discrete compatibility constraint that is handled with augmented Lagrangians. Several possible implementations of such Bayesian mixed optimizers are compared. In particular, the reformulation of the problem with continuous latent variables is put in competition with searches working directly in the mixed space. Among the algorithms involving latent variables and an augmented Lagrangian, a particular attention is devoted to the Lagrange multipliers for which a local and a global estimation techniques are studied. The comparisons are based on the repeated optimization of three analytical functions and a beam design problem.

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preprint2022arXiv

Bayesian quadrature for $H^1(μ)$ with Poincaré inequality on a compact interval

Motivated by uncertainty quantification of complex systems, we aim at finding quadrature formulas of the form $\int_a^b f(x) dμ(x) = \sum_{i=1}^n w_i f(x_i)$ where $f$ belongs to $H^1(μ)$. Here, $μ$ belongs to a class of continuous probability distributions on $[a, b] \subset \mathbb{R}$ and $\sum_{i=1}^n w_i δ_{x_i}$ is a discrete probability distribution on $[a, b]$. We show that $H^1(μ)$ is a reproducing kernel Hilbert space with a continuous kernel $K$, which allows to reformulate the quadrature question as a Bayesian (or kernel) quadrature problem. Although $K$ has not an easy closed form in general, we establish a correspondence between its spectral decomposition and the one associated to Poincaré inequalities, whose common eigenfunctions form a $T$-system (Karlin and Studden, 1966). The quadrature problem can then be solved in the finite-dimensional proxy space spanned by the first eigenfunctions. The solution is given by a generalized Gaussian quadrature, which we call Poincaré quadrature. We derive several results for the Poincaré quadrature weights and the associated worst-case error. When $μ$ is the uniform distribution, the results are explicit: the Poincaré quadrature is equivalent to the midpoint (rectangle) quadrature rule. Its nodes coincide with the zeros of an eigenfunction and the worst-case error scales as $\frac{b-a}{2\sqrt{3}}n^{-1}$ for large $n$. By comparison with known results for $H^1(0,1)$, this shows that the Poincaré quadrature is asymptotically optimal. For a general $μ$, we provide an efficient numerical procedure, based on finite elements and linear programming. Numerical experiments provide useful insights: nodes are nearly evenly spaced, weights are close to the probability density at nodes, and the worst-case error is approximately $O(n^{-1})$ for large $n$.

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preprint2022arXiv

High-dimensional additive Gaussian processes under monotonicity constraints

We introduce an additive Gaussian process framework accounting for monotonicity constraints and scalable to high dimensions. Our contributions are threefold. First, we show that our framework enables to satisfy the constraints everywhere in the input space. We also show that more general componentwise linear inequality constraints can be handled similarly, such as componentwise convexity. Second, we propose the additive MaxMod algorithm for sequential dimension reduction. By sequentially maximizing a squared-norm criterion, MaxMod identifies the active input dimensions and refines the most important ones. This criterion can be computed explicitly at a linear cost. Finally, we provide open-source codes for our full framework. We demonstrate the performance and scalability of the methodology in several synthetic examples with hundreds of dimensions under monotonicity constraints as well as on a real-world flood application.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Sequential construction and dimension reduction of Gaussian processes under constraints

Accounting for inequality constraints, such as boundedness, monotonicity or convexity, is challenging when modeling costly-to-evaluate black box functions. In this regard, finite-dimensional Gaussian process (GP) regression models bring a valuable solution, as they guarantee that the inequality constraints are satisfied everywhere. Nevertheless, these models are currently restricted to small dimensional situations (up to dimension 5). Addressing this issue, we introduce the MaxMod algorithm that sequentially inserts one-dimensional knots or adds active variables, thereby performing at the same time dimension reduction and efficient knot allocation. We prove the convergence of this algorithm. In intermediary steps of the proof, we propose the notion of multi-affine extension and study its properties. We also prove the convergence of finite-dimensional GPs, when the knots are not dense in the input space, extending the recent literature. With simulated and real data, we demonstrate that the MaxMod algorithm remains efficient in higher dimension (at least in dimension 20), and needs fewer knots than other constrained GP models from the state-of-the-art, to reach a given approximation error.

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preprint2022arXiv

Stochastic Processes Under Linear Differential Constraints : Application to Gaussian Process Regression for the 3 Dimensional Free Space Wave Equation

Let $P$ be a linear differential operator over $\mathcal{D} \subset \mathbb{R}^d$ and $U = (U_x)_{x \in \mathcal{D}}$ a second order stochastic process. In the first part of this article, we prove a new necessary and sufficient condition for all the trajectories of $U$ to verify the partial differential equation (PDE) $T(U) = 0$. This condition is formulated in terms of the covariance kernel of $U$. When compared to previous similar results, the novelty lies in that the equality $T(U) = 0$ is understood in the \textit{sense of distributions}, which is a relevant framework for PDEs. This theorem provides precious insights during the second part of this article, devoted to performing "physically informed" machine learning for the homogeneous 3 dimensional free space wave equation. We perform Gaussian process regression (GPR) on pointwise observations of a solution of this PDE. To do so, we propagate Gaussian processes (GP) priors over its initial conditions through the wave equation. We obtain explicit formulas for the covariance kernel of the propagated GP, which can then be used for GPR. We then explore the particular cases of radial symmetry and point source. For the former, we derive convolution-free GPR formulas; for the latter, we show a direct link between GPR and the classical triangulation method for point source localization used in GPS systems. Additionally, this Bayesian framework provides a new answer for the ill-posed inverse problem of reconstructing initial conditions for the wave equation with a limited number of sensors, and simultaneously enables the inference of physical parameters from these data. Finally, we illustrate this physically informed GPR on a number of practical examples.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Poincaré inequalities on intervals -- application to sensitivity analysis

The development of global sensitivity analysis of numerical model outputs has recently raised new issues on 1-dimensional Poincaré inequalities. Typically two kind of sensitivity indices are linked by a Poincaré type inequality, which provide upper bounds of the most interpretable index by using the other one, cheaper to compute. This allows performing a low-cost screening of unessential variables. The efficiency of this screening then highly depends on the accuracy of the upper bounds in Poincaré inequalities. The novelty in the questions concern the wide range of probability distributions involved, which are often truncated on intervals. After providing an overview of the existing knowledge and techniques, we add some theory about Poincaré constants on intervals, with improvements for symmetric intervals. Then we exploit the spectral interpretation for computing exact value of Poincaré constants of any admissible distribution on a given interval. We give semi-analytical results for some frequent distributions (truncated exponential, triangular, truncated normal), and present a numerical method in the general case. Finally, an application is made to a hydrological problem, showing the benefits of the new results in Poincaré inequalities to sensitivity analysis.

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preprint2015arXiv

A warped kernel improving robustness in Bayesian optimization via random embeddings

This works extends the Random Embedding Bayesian Optimization approach by integrating a warping of the high dimensional subspace within the covariance kernel. The proposed warping, that relies on elementary geometric considerations, allows mitigating the drawbacks of the high extrinsic dimensionality while avoiding the algorithm to evaluate points giving redundant information. It also alleviates constraints on bound selection for the embedded domain, thus improving the robustness, as illustrated with a test case with 25 variables and intrinsic dimension 6.

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preprint2014arXiv

Computer experiments with functional inputs and scalar outputs by a norm-based approach

A framework for designing and analyzing computer experiments is presented, which is constructed for dealing with functional and real number inputs and real number outputs. For designing experiments with both functional and real number inputs a two stage approach is suggested. The first stage consists of constructing a candidate set for each functional input and during the second stage an optimal combination of the found candidate sets and a Latin hypercube for the real number inputs is searched for. The resulting designs can be considered to be generalizations of Latin hypercubes. GP models are explored as metamodel. The functional inputs are incorporated into the kriging model by applying norms in order to define distances between two functional inputs. In order to make the calculation of these norms computationally feasible, the use of B-splines is promoted.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

On ANOVA decompositions of kernels and Gaussian random field paths

The FANOVA (or "Sobol'-Hoeffding") decomposition of multivariate functions has been used for high-dimensional model representation and global sensitivity analysis. When the objective function f has no simple analytic form and is costly to evaluate, a practical limitation is that computing FANOVA terms may be unaffordable due to numerical integration costs. Several approximate approaches relying on random field models have been proposed to alleviate these costs, where f is substituted by a (kriging) predictor or by conditional simulations. In the present work, we focus on FANOVA decompositions of Gaussian random field sample paths, and we notably introduce an associated kernel decomposition (into 2^{2d} terms) called KANOVA. An interpretation in terms of tensor product projections is obtained, and it is shown that projected kernels control both the sparsity of Gaussian random field sample paths and the dependence structure between FANOVA effects. Applications on simulated data show the relevance of the approach for designing new classes of covariance kernels dedicated to high-dimensional kriging.

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preprint2013arXiv

Invariances of random fields paths, with applications in Gaussian Process Regression

We study pathwise invariances of centred random fields that can be controlled through the covariance. A result involving composition operators is obtained in second-order settings, and we show that various path properties including additivity boil down to invariances of the covariance kernel. These results are extended to a broader class of operators in the Gaussian case, via the Loève isometry. Several covariance-driven pathwise invariances are illustrated, including fields with symmetric paths, centred paths, harmonic paths, or sparse paths. The proposed approach delivers a number of promising results and perspectives in Gaussian process regression.

0 citations0 reviewsNo code linkedOpen access
preprint2012arXiv

ANOVA kernels and RKHS of zero mean functions for model-based sensitivity analysis

Given a reproducing kernel Hilbert space H of real-valued functions and a suitable measure mu over the source space D (subset of R), we decompose H as the sum of a subspace of centered functions for mu and its orthogonal in H. This decomposition leads to a special case of ANOVA kernels, for which the functional ANOVA representation of the best predictor can be elegantly derived, either in an interpolation or regularization framework. The proposed kernels appear to be particularly convenient for analyzing the e ffect of each (group of) variable(s) and computing sensitivity indices without recursivity.

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preprint2011arXiv

Additive Covariance Kernels for High-Dimensional Gaussian Process Modeling

Gaussian process models -also called Kriging models- are often used as mathematical approximations of expensive experiments. However, the number of observation required for building an emulator becomes unrealistic when using classical covariance kernels when the dimension of input increases. In oder to get round the curse of dimensionality, a popular approach is to consider simplified models such as additive models. The ambition of the present work is to give an insight into covariance kernels that are well suited for building additive Kriging models and to describe some properties of the resulting models.

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preprint2011arXiv

Additive Kernels for Gaussian Process Modeling

Gaussian Process (GP) models are often used as mathematical approximations of computationally expensive experiments. Provided that its kernel is suitably chosen and that enough data is available to obtain a reasonable fit of the simulator, a GP model can beneficially be used for tasks such as prediction, optimization, or Monte-Carlo-based quantification of uncertainty. However, the former conditions become unrealistic when using classical GPs as the dimension of input increases. One popular alternative is then to turn to Generalized Additive Models (GAMs), relying on the assumption that the simulator's response can approximately be decomposed as a sum of univariate functions. If such an approach has been successfully applied in approximation, it is nevertheless not completely compatible with the GP framework and its versatile applications. The ambition of the present work is to give an insight into the use of GPs for additive models by integrating additivity within the kernel, and proposing a parsimonious numerical method for data-driven parameter estimation. The first part of this article deals with the kernels naturally associated to additive processes and the properties of the GP models based on such kernels. The second part is dedicated to a numerical procedure based on relaxation for additive kernel parameter estimation. Finally, the efficiency of the proposed method is illustrated and compared to other approaches on Sobol's g-function.

0 citations0 reviewsNo code linkedOpen access