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.

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.

Approximating Gaussian Process Emulators with Linear Inequality Constraints and Noisy Observations via MC and MCMC

Adding inequality constraints (e.g. boundedness, monotonicity, convexity) into Gaussian processes (GPs) can lead to more realistic stochastic emulators. Due to the truncated Gaussianity of the posterior, its distribution has to be approximated. In this work, we consider Monte Carlo (MC) and Markov chain Monte Carlo (MCMC). However, strictly interpolating the observations may entail expensive computations due to highly restrictive sample spaces. Having (constrained) GP emulators when data are actually noisy is also of interest. We introduce a noise term for the relaxation of the interpolation conditions, and we develop the corresponding approximation of GP emulators under linear inequality constraints. We show with various toy examples that the performance of MC and MCMC samplers improves when considering noisy observations. Finally, on a 5D monotonic example, we show that our framework still provides high effective sample rates with reasonable running times.

On the choice of the low-dimensional domain for global optimization via random embeddings

The challenge of taking many variables into account in optimization problems may be overcome under the hypothesis of low effective dimensionality. Then, the search of solutions can be reduced to the random embedding of a low dimensional space into the original one, resulting in a more manageable optimization problem. Specifically, in the case of time consuming black-box functions and when the budget of evaluations is severely limited, global optimization with random embeddings appears as a sound alternative to random search. Yet, in the case of box constraints on the native variables, defining suitable bounds on a low dimensional domain appears to be complex. Indeed, a small search domain does not guarantee to find a solution even under restrictive hypotheses about the function, while a larger one may slow down convergence dramatically. Here we tackle the issue of low-dimensional domain selection based on a detailed study of the properties of the random embedding, giving insight on the aforementioned difficulties. In particular, we describe a minimal low-dimensional set in correspondence with the embedded search space. We additionally show that an alternative equivalent embedding procedure yields simultaneously a simpler definition of the low-dimensional minimal set and better properties in practice. Finally, the performance and robustness gains of the proposed enhancements for Bayesian optimization are illustrated on numerical examples.

Finite-dimensional Gaussian approximation with linear inequality constraints

Introducing inequality constraints in Gaussian process (GP) models can lead to more realistic uncertainties in learning a great variety of real-world problems. We consider the finite-dimensional Gaussian approach from Maatouk and Bay (2017) which can satisfy inequality conditions everywhere (either boundedness, monotonicity or convexity). Our contributions are threefold. First, we extend their approach in order to deal with general sets of linear inequalities. Second, we explore several Markov Chain Monte Carlo (MCMC) techniques to approximate the posterior distribution. Third, we investigate theoretical and numerical properties of the constrained likelihood for covariance parameter estimation. According to experiments on both artificial and real data, our full framework together with a Hamiltonian Monte Carlo-based sampler provides efficient results on both data fitting and uncertainty quantification.

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 Poincar\'e inequalities. Typically two kind of sensitivity indices are linked by a Poincar\'e 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 Poincar\'e 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 Poincar\'e constants on intervals, with improvements for symmetric intervals. Then we exploit the spectral interpretation for computing exact value of Poincar\'e 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 Poincar\'e inequalities to sensitivity analysis.

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.

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 Lo\`eve 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.

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.

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.