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Sébastien Da Veiga

Publications and source records attributed to Sébastien Da Veiga.

11 recordsLinked to original sources

Asymmetric conformal prediction with penalized kernel sum-of-squares

Conformal prediction (CP) is a distribution-free method to construct reliable prediction intervals that has gained significant attention in recent years. Despite its success and various proposed extensions, a significant practical feature which has been overlooked in previous research is the potential skewed nature of the noise, or of the residuals when the predictive model exhibits bias. In this work, we leverage recent developments in CP to propose a new asymmetric procedure that bridges the gap between skewed and non-skewed noise distributions, while still maintaining adaptivity of the prediction intervals. We introduce a new statistical learning problem to construct adaptive and asymmetric prediction bands, with a unique feature based on a penalty which promotes symmetry: when its intensity varies, the intervals smoothly change from symmetric to asymmetric ones. This learning problem is based on reproducing kernel Hilbert spaces and the recently introduced kernel sum-of-squares framework. First, we establish representer theorems to make our problem tractable in practice, and derive dual formulations which are essential for scalability to larger datasets. Second, the intensity of the penalty is chosen using a novel data-driven method which automatically identifies the symmetric nature of the noise. We show that consenting to some asymmetry can let the learned prediction bands better adapt to small sample regimes or biased predictive models.

math.ST↗

Sensitivity analysis from a single input/output sample

The main objective of this paper is to estimate optimally Sobol' indices at any order when a unique input/output i.i.d.\ sample is available. Our approach stands on three main ingredients: semi-parametric estimation theory, high-order kernel estimation (inspired by the paper of Doksum in 1995), and mirror-type transformations as introduced in Bertin 2020 and Pujol 2022. We propose two different estimators. We prove that these estimators are asymptotically normal and efficient. Furthermore, we illustrate their numerical properties on standard examples.

math.ST↗

A reproducible comparative study of categorical kernels for Gaussian process regression, with new clustering-based nested kernels

Designing categorical kernels is a major challenge for Gaussian process regression with continuous and categorical inputs. Despite previous studies, it is difficult to identify a preferred method, either because the evaluation metrics, the optimization procedure, or the datasets change depending on the study. In particular, reproducible code is rarely available. The aim of this paper is to provide a reproducible comparative study of all existing categorical kernels on many of the test cases investigated so far. We also propose new evaluation metrics inspired by the optimization community, which provide quantitative rankings of the methods across several tasks. From our results on datasets which exhibit a group structure on the levels of categorical inputs, it appears that nested kernels methods clearly outperform all competitors. When the group structure is unknown or when there is no prior knowledge of such a structure, we propose a new clustering-based strategy using target encodings of categorical variables. We show that on a large panel of datasets, which do not necessarily have a known group structure, this estimation strategy still outperforms other approaches while maintaining low computational cost.

stat.ML↗

Distributional encoding for Gaussian process regression with qualitative inputs

Gaussian Process (GP) regression is a popular and sample-efficient approach for many engineering applications, where observations are expensive to acquire, and is also a central ingredient of Bayesian optimization (BO), a highly prevailing method for the optimization of black-box functions. However, when all or some input variables are categorical, building a predictive and computationally efficient GP remains challenging. Starting from the naive target encoding idea, where the original categorical values are replaced with the mean of the target variable for that category, we propose a generalization based on distributional encoding (DE) which makes use of all samples of the target variable for a category. To handle this type of encoding inside the GP, we build upon recent results on characteristic kernels for probability distributions, based on the maximum mean discrepancy and the Wasserstein distance. We also discuss several extensions for classification, multi-task learning and incorporation or auxiliary information. Our approach is validated empirically, and we demonstrate state-of-the-art predictive performance on a variety of synthetic and real-world datasets. DE is naturally complementary to recent advances in BO over discrete and mixed-spaces.

stat.ML↗

A sampling criterion for constrained Bayesian optimization with uncertainties

We consider the problem of chance constrained optimization where it is sought to optimize a function and satisfy constraints, both of which are affected by uncertainties. The real world declinations of this problem are particularly challenging because of their inherent computational cost. To tackle such problems, we propose a new Bayesian optimization method. It applies to the situation where the uncertainty comes from some of the inputs, so that it becomes possible to define an acquisition criterion in the joint controlled-uncontrolled input space. The main contribution of this work is an acquisition criterion that accounts for both the average improvement in objective function and the constraint reliability. The criterion is derived following the Stepwise Uncertainty Reduction logic and its maximization provides both optimal controlled and uncontrolled parameters. Analytical expressions are given to efficiently calculate the criterion. Numerical studies on test functions are presented. It is found through experimental comparisons with alternative sampling criteria that the adequation between the sampling criterion and the problem contributes to the efficiency of the overall optimization. As a side result, an expression for the variance of the improvement is given.

stat.ML↗

Kernel Stein Discrepancy thinning: a theoretical perspective of pathologies and a practical fix with regularization

Stein thinning is a promising algorithm proposed by (Riabiz et al., 2022) for post-processing outputs of Markov chain Monte Carlo (MCMC). The main principle is to greedily minimize the kernelized Stein discrepancy (KSD), which only requires the gradient of the log-target distribution, and is thus well-suited for Bayesian inference. The main advantages of Stein thinning are the automatic remove of the burn-in period, the correction of the bias introduced by recent MCMC algorithms, and the asymptotic properties of convergence towards the target distribution. Nevertheless, Stein thinning suffers from several empirical pathologies, which may result in poor approximations, as observed in the literature. In this article, we conduct a theoretical analysis of these pathologies, to clearly identify the mechanisms at stake, and suggest improved strategies. Then, we introduce the regularized Stein thinning algorithm to alleviate the identified pathologies. Finally, theoretical guarantees and extensive experiments show the high efficiency of the proposed algorithm. An implementation of regularized Stein thinning as the kernax library in python and JAX is available at https://gitlab.com/drti/kernax.

math.ST↗

Benchmarking Bayesian neural networks and evaluation metrics for regression tasks

Due to the growing adoption of deep neural networks in many fields of science and engineering, modeling and estimating their uncertainties has become of primary importance. Despite the growing literature about uncertainty quantification in deep learning, the quality of the uncertainty estimates remains an open question. In this work, we assess for the first time the performance of several approximation methods for Bayesian neural networks on regression tasks by evaluating the quality of the confidence regions with several coverage metrics. The selected algorithms are also compared in terms of predictivity, kernelized Stein discrepancy and maximum mean discrepancy with respect to a reference posterior in both weight and function space. Our findings show that (i) some algorithms have excellent predictive performance but tend to largely over or underestimate uncertainties (ii) it is possible to achieve good accuracy and a given target coverage with finely tuned hyperparameters and (iii) the promising kernel Stein discrepancy cannot be exclusively relied on to assess the posterior approximation. As a by-product of this benchmark, we also compute and visualize the similarity of all algorithms and corresponding hyperparameters: interestingly we identify a few clusters of algorithms with similar behavior in weight space, giving new insights on how they explore the posterior distribution.

cs.LG↗

Efficient estimation of conditional covariance matrices for dimension reduction

Let $\boldsymbol{X}\in \mathbb{R}^p$ and $Y\in \mathbb{R}$. In this paper we propose an estimator of the conditional covariance matrix, $\mathrm{Cov}(\mathbb{E}[\boldsymbol{X}\vert Y])$, in an inverse regression setting. Based on the estimation of a quadratic functional, this methodology provides an efficient estimator from a semi parametric point of view. We consider a functional Taylor expansion of $\mathrm{Cov}(\mathbb{E}[\boldsymbol{X}\vert Y])$ under some mild conditions and the effect of using an estimate of the unknown joint distribution. The asymptotic properties of this estimator are also provided.

math.ST↗

Global Sensitivity Analysis with Dependence Measures

Global sensitivity analysis with variance-based measures suffers from several theoretical and practical limitations, since they focus only on the variance of the output and handle multivariate variables in a limited way. In this paper, we introduce a new class of sensitivity indices based on dependence measures which overcomes these insufficiencies. Our approach originates from the idea to compare the output distribution with its conditional counterpart when one of the input variables is fixed. We establish that this comparison yields previously proposed indices when it is performed with Csiszar f-divergences, as well as sensitivity indices which are well-known dependence measures between random variables. This leads us to investigate completely new sensitivity indices based on recent state-of-the-art dependence measures, such as distance correlation and the Hilbert-Schmidt independence criterion. We also emphasize the potential of feature selection techniques relying on such dependence measures as alternatives to screening in high dimension.

math.ST↗

Efficient Estimation of Sensitivity Indices

In this paper we address the problem of efficient estimation of Sobol sensitivy indices. First, we focus on general functional integrals of conditional moments of the form $\E(ψ(\E(φ(Y)|X)))$ where $(X,Y)$ is a random vector with joint density $f$ and $ψ$ and $φ$ are functions that are differentiable enough. In particular, we show that asymptotical efficient estimation of this functional boils down to the estimation of crossed quadratic functionals. An efficient estimate of first-order sensitivity indices is then derived as a special case. We investigate its properties on several analytical functions and illustrate its interest on a reservoir engineering case.

math.ST↗

Local Polynomial Estimation for Sensitivity Analysis on Models With Correlated Inputs

Sensitivity indices when the inputs of a model are not independent are estimated by local polynomial techniques. Two original estimators based on local polynomial smoothers are proposed. Both have good theoretical properties which are exhibited and also illustrated through analytical examples. They are used to carry out a sensitivity analysis on a real case of a kinetic model with correlated parameters.

stat.ME↗