Bertrand Iooss

Sibo Cheng, Cesar Quilodran-Casas, Said Ouala et al.

Data Assimilation (DA) and Uncertainty quantification (UQ) are extensively used in analysing and reducing error propagation in high-dimensional spatial-temporal dynamics. Typical applications span from computational fluid dynamics (CFD) to geoscience and climate systems. Recently, much effort has been given in combining DA, UQ and machine learning (ML) techniques. These research efforts seek to address some critical challenges in high-dimensional dynamical systems, including but not limited to dynamical system identification, reduced order surrogate modelling, error covariance specification and model error correction. A large number of developed techniques and methodologies exhibit a broad applicability across numerous domains, resulting in the necessity for a comprehensive guide. This paper provides the first overview of the state-of-the-art researches in this interdisciplinary field, covering a wide range of applications. This review aims at ML scientists who attempt to apply DA and UQ techniques to improve the accuracy and the interpretability of their models, but also at DA and UQ experts who intend to integrate cutting-edge ML approaches to their systems. Therefore, this article has a special focus on how ML methods can overcome the existing limits of DA and UQ, and vice versa. Some exciting perspectives of this rapidly developing research field are also discussed.

Edgar Jaber, Vincent Blot, Nicolas Brunel et al.

Gaussian processes (GPs) are a Bayesian machine learning approach widely used to construct surrogate models for the uncertainty quantification of computer simulation codes in industrial applications. It provides both a mean predictor and an estimate of the posterior prediction variance, the latter being used to produce Bayesian credibility intervals. Interpreting these intervals relies on the Gaussianity of the simulation model as well as the well-specification of the priors which are not always appropriate. We propose to address this issue with the help of conformal prediction. In the present work, a method for building adaptive cross-conformal prediction intervals is proposed by weighting the non-conformity score with the posterior standard deviation of the GP. The resulting conformal prediction intervals exhibit a level of adaptivity akin to Bayesian credibility sets and display a significant correlation with the surrogate model local approximation error, while being free from the underlying model assumptions and having frequentist coverage guarantees. These estimators can thus be used for evaluating the quality of a GP surrogate model and can assist a decision-maker in the choice of the best prior for the specific application of the GP. The performance of the method is illustrated through a panel of numerical examples based on various reference databases. Moreover, the potential applicability of the method is demonstrated in the context of surrogate modeling of an expensive-to-evaluate simulator of the clogging phenomenon in steam generators of nuclear reactors.

Bertrand Iooss

The selection of a validation basis from a full dataset is often required in industrial use of supervised machine learning algorithm. This validation basis will serve to realize an independent evaluation of the machine learning model. To select this basis, we propose to adopt a "design of experiments" point of view, by using statistical criteria. We show that the "support points" concept, based on Maximum Mean Discrepancy criteria, is particularly relevant. An industrial test case from the company EDF illustrates the practical interest of the methodology.

Olivier Roustant, Franck Barthe, Bertrand Iooss

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.

Bertrand Iooss, Loïc Boussouf, Vincent Feuillard et al.

Complex computer codes, for instance simulating physical phenomena, are often too time expensive to be directly used to perform uncertainty, sensitivity, optimization and robustness analyses. A widely accepted method to circumvent this problem consists in replacing cpu time expensive computer models by cpu inexpensive mathematical functions, called metamodels. In this paper, we focus on the Gaussian process metamodel and two essential steps of its definition phase. First, the initial design of the computer code input variables (which allows to fit the metamodel) has to honor adequate space filling properties. We adopt a numerical approach to compare the performance of different types of space filling designs, in the class of the optimal Latin hypercube samples, in terms of the predictivity of the subsequent fitted metamodel. We conclude that such samples with minimal wrap-around discrepancy are particularly well-suited for the Gaussian process metamodel fitting. Second, the metamodel validation process consists in evaluating the metamodel predictivity with respect to the initial computer code. We propose and test an algorithm which optimizes the distance between the validation points and the metamodel learning points in order to estimate the true metamodel predictivity with a minimum number of validation points. Comparisons with classical validation algorithms and application to a nuclear safety computer code show the relevance of this new sequential validation design.