Explore the vast range of titles available.

It is commonly believed that Bayesian optimization (BO) algorithms are highly efficient for optimizing numerically costly functions. However, BO is not often compared to widely different alternatives, and is mostly tested on narrow sets of problems (multimodal, low-dimensional functions), which makes it difficult to assess where (or if) they actually achieve state-of-the-art performance. Moreover, several aspects in the design of these algorithms vary across implementations without a clear recommendation emerging from current practices, and many of these design choices are not substantiated by authoritative test campaigns. This article reports a large investigation about the effects on the performance of (Gaussian process based) BO of common and less common design choices. The following features are considered: the size of the initial design of experiments, the functional form of the trend, the choice of the kernel, the internal optimization strategy, input or output warping, and the use of the Gaussian process (GP) mean in conjunction with the classical Expected Improvement. The experiments are carried out with the established COCO (COmparing Continuous Optimizers) software. It is found that a small initial budget, a quadratic trend, high-quality optimization of the acquisition criterion bring consistent progress. Using the GP mean as an occasional acquisition contributes to a negligible additional improvement. Warping degrades performance. The Matérn 5/2 kernel is a good default but it may be surpassed by the exponential kernel on irregular functions. Overall, the best EGO variants are competitive or improve over state-of-the-art algorithms in dimensions less or equal to 5 for multimodal functions. The code developed for this study makes the new version (v2.1.1) of the R package DiceOptim available on CRAN. The structure of the experiments by function groups allows to define priorities for future research on Bayesian optimization.

We consider the optimization of a computer model where each simulation either fails or returns a valid output performance. We first propose a new joint Gaussian process model for classification of the inputs (computation failure or success) and for regression of the performance function. We provide results that allow for a computationally efficient maximum likelihood estimation of the covariance parameters, with a stochastic approximation of the likelihood gradient. We then extend the classical improvement criterion to our setting of joint classification and regression. We provide an efficient computation procedure for the extended criterion and its gradient. We prove the almost sure convergence of the global optimization algorithm following from this extended criterion. We also study the practical performances of this algorithm, both on simulated data and on a real computer model in the context of automotive fan design.

Game theory finds nowadays a broad range of applications in engineering and machine learning. However, in a derivative-free, expensive black-box context, very few algorithmic solutions are available to find game equilibria. Here, we propose a novel Gaussian-process based approach for solving games in this context. We follow a classical Bayesian optimization framework, with sequential sampling decisions based on acquisition functions. Two strategies are proposed, based either on the probability of achieving equilibrium or on the stepwise uncertainty reduction paradigm. Practical and numerical aspects are discussed in order to enhance the scalability and reduce computation time. Our approach is evaluated on several synthetic game problems with varying number of players and decision space dimensions. We show that equilibria can be found reliably for a fraction of the cost (in terms of black-box evaluations) compared to classical, derivative-based algorithms. The method is available in the R package GPGame available on CRAN at https://cran.r-project.org/package=GPGame.

Parametric shape optimization aims at minimizing an objective function f ( x ) where x are CAD parameters. This task is difficult when f (⋅) is the output of an expensive-to-evaluate numerical simulator and the number of CAD parameters is large. Most often, the set of all considered CAD shapes resides in a manifold of lower effective dimension in which it is preferable to build the surrogate model and perform the optimization. In this work, we uncover the manifold through a high-dimensional shape mapping and build a new coordinate system made of eigenshapes. The surrogate model is learned in the space of eigenshapes: a regularized likelihood maximization provides the most relevant dimensions for the output. The final surrogate model is detailed (anisotropic) with respect to the most sensitive eigenshapes and rough (isotropic) in the remaining dimensions. Last, the optimization is carried out with a focus on the critical dimensions, the remaining ones being coarsely optimized through a random embedding and the manifold being accounted for through a replication strategy. At low budgets, the methodology leads to a more accurate model and a faster optimization than the classical approach of directly working with the CAD parameters.

Accounting for the interannual climatic variations is a well-known issue for simulation-based studies of environmental systems. It often requires intensive sampling (e.g., averaging the simulation outputs over many climatic series), which hinders many sequential processes, in particular optimization algorithms. We propose here an approach based on a subset selection in a large basis of climatic series, using an ad-hoc similarity function and clustering. A non-parametric reconstruction technique is introduced to estimate accurately the distribution of the output of interest using only the subset sampling. The proposed strategy is non-intrusive and generic (i.e. transposable to most models with climatic data inputs), and can be combined to most \"off-the-shelf\" optimization solvers. We apply our approach to sunflower ideotype design using the crop model SUNFLO. The underlying optimization problem is formulated as a multi-objective one to account for risk-aversion. Our approach achieves good performances even for limited computational budgets, outperforming significantly standard strategies.

Multi-objective optimization aims at finding trade-off solutions to conflicting objectives. These constitute the Pareto optimal set. In the context of expensive-to-evaluate functions, it is impossible and often non-informative to look for the entire set. As an end-user would typically prefer a certain part of the objective space, we modify the Bayesian multi-objective optimization algorithm which uses Gaussian Processes and works by maximizing the Expected Hypervolume Improvement, to focus the search in the preferred region. The cumulated effects of the Gaussian Processes and the targeting strategy lead to a particularly efficient convergence to the desired part of the Pareto set. To take advantage of parallel computing, a multi-point extension of the targeting criterion is proposed and analyzed.

Responses of many real-world problems can only be evaluated perturbed by noise. In order to make an efficient optimization of these problems possible, intelligent optimization strategies successfully coping with noisy evaluations are required. In this article, a comprehensive review of existing kriging-based methods for the optimization of noisy functions is provided. In summary, ten methods for choosing the sequential samples are described using a unified formalism. They are compared on analytical benchmark problems, whereby the usual assumption of homoscedastic Gaussian noise made in the underlying models is meet. Different problem configurations (noise level, maximum number of observations, initial number of observations) and setups (covariance functions, budget, initial sample size) are considered. It is found that the choices of the initial sample size and the covariance function are not critical. The choice of the method, however, can result in significant differences in the performance. In particular, the three most intuitive criteria are found as poor alternatives. Although no criterion is found consistently more efficient than the others, two specialized methods appear more robust on average.

This article addresses the issue of kriging-based optimization of stochastic simulators. Many of these simulators depend on factors that tune the level of precision of the response, the gain in accuracy being at a price of computational time. The contribution of this work is two-fold: first, we propose a quantile-based criterion for the sequential design of experiments, in the fashion of the classical expected improvement criterion, which allows an elegant treatment of heterogeneous response precisions. Second, we present a procedure for the allocation of the computational time given to each measurement, allowing a better distribution of the computational effort and increased efficiency. Finally, the optimization method is applied to an original application in nuclear criticality safety. This article has supplementary material available online. The proposed criterion is available in the R package DiceOptim.

Stepwise uncertainty reduction (SUR) strategies aim at constructing a sequence of points for evaluating a function  f in such a way that the residual uncertainty about a quantity of interest progressively decreases to zero. Using such strategies in the framework of Gaussian process modeling has been shown to be efficient for estimating the volume of excursion of f above a fixed threshold. However, SUR strategies remain cumbersome to use in practice because of their high computational complexity, and the fact that they deliver a single point at each iteration. In this article we introduce several multipoint sampling criteria, allowing the selection of batches of points at which f can be evaluated in parallel. Such criteria are of particular interest when f is costly to evaluate and several CPUs are simultaneously available. We also manage to drastically reduce the computational cost of these strategies through the use of closed form formulas. We illustrate their performances in various numerical experiments, including a nuclear safety test case. Basic notions about kriging, auxiliary problems, complexity calculations, R code, and data are available online as supplementary materials.

Efficient global optimization (EGO) is the canonical form of Bayesian optimization that has been successfully applied to solve global optimization of expensive-to-evaluate black-box problems. However, EGO struggles to scale with dimension, and offers limited theoretical guarantees. In this work, a trust-region framework for EGO (TREGO) is proposed and analyzed. TREGO alternates between regular EGO steps and local steps within a trust region. By following a classical scheme for the trust region (based on a sufficient decrease condition), the proposed algorithm enjoys global convergence properties, while departing from EGO only for a subset of optimization steps. Using extensive numerical experiments based on the well-known COCO bound constrained problems, we first analyze the sensitivity of TREGO to its own parameters, then show that the resulting algorithm is consistently outperforming EGO and getting competitive with other state-of-the-art black-box optimization methods.