Mickaël Binois

M. Chung, M. Binois, R. B. Gramacy et al.

Inference on unknown quantities in dynamical systems via observational data is essential for providing meaningful insight, furnishing accurate predictions, enabling robust control, and establishing appropriate designs for future experiments. Merging mathematical theory with empirical measurements in a statistically coherent way is critical and challenges abound, e.g.,: ill-posedness of the parameter estimation problem, proper regularization and incorporation of prior knowledge, and computational limitations on full uncertainty qualification. To address these issues, we propose a new method for learning parameterized dynamical systems from data. In many ways, our proposal turns the canonical framework on its head. We first fit a surrogate stochastic process to observational data, enforcing prior knowledge (e.g., smoothness), and coping with challenging data features like heteroskedasticity, heavy tails and censoring. Then, samples of the stochastic process are used as "surrogate data" and point estimates are computed via ordinary point estimation methods in a modular fashion. An attractive feature of this approach is that it is fully Bayesian and simultaneously parallelizable. We demonstrate the advantages of our new approach on a predator prey simulation study and on a real world application involving within-host influenza virus infection data paired with a viral kinetic model.

Khadija Musayeva, Mickael Binois

This paper proposes several approaches as baselines to compute a shared active subspace for multivariate vector-valued functions. The goal is to minimize the deviation between the function evaluations on the original space and those on the reconstructed one. This is done either by manipulating the gradients or the symmetric positive (semi-)definite (SPD) matrices computed from the gradients of each component function so as to get a single structure common to all component functions. These approaches can be applied to any data irrespective of the underlying distribution unlike the existing vector-valued approach that is constrained to a normal distribution. We test the effectiveness of these methods on five optimization problems. The experiments show that, in general, the SPD-level methods are superior to the gradient-level ones, and are close to the vector-valued approach in the case of a normal distribution. Interestingly, in most cases it suffices to take the sum of the SPD matrices to identify the best shared active subspace.

Anna R. Flowers, Christopher T. Franck, Mickaël Binois et al.

Gaussian processes (GPs) furnish accurate nonlinear predictions with well-calibrated uncertainty. However, the typical GP setup has a built-in stationarity assumption, making it ill-suited for modeling data from processes with sudden changes, or "jumps" in the output variable. The "jump GP" (JGP) was developed for modeling data from such processes, combining local GPs and latent "level" variables under a joint inferential framework. But joint modeling can be fraught with difficulty. We aim to simplify by suggesting a more modular setup, eschewing joint inference but retaining the main JGP themes: (a) learning optimal neighborhood sizes that locally respect manifolds of discontinuity; and (b) a new cluster-based (latent) feature to capture regions of distinct output levels on both sides of the manifold. We show that each of (a) and (b) separately leads to dramatic improvements when modeling processes with jumps. In tandem (but without requiring joint inference) that benefit is compounded, as illustrated on real and synthetic benchmark examples from the recent literature.

Mickael Binois, Nicholson Collier, Jonathan Ozik

One way to reduce the time of conducting optimization studies is to evaluate designs in parallel rather than just one-at-a-time. For expensive-to-evaluate black-boxes, batch versions of Bayesian optimization have been proposed. They work by building a surrogate model of the black-box to simultaneously select multiple designs via an infill criterion. Still, despite the increased availability of computing resources that enable large-scale parallelism, the strategies that work for selecting a few tens of parallel designs for evaluations become limiting due to the complexity of selecting more designs. It is even more crucial when the black-box is noisy, necessitating more evaluations as well as repeating experiments. Here we propose a scalable strategy that can keep up with massive batching natively, focused on the exploration/exploitation trade-off and a portfolio allocation. We compare the approach with related methods on noisy functions, for mono and multi-objective optimization tasks. These experiments show orders of magnitude speed improvements over existing methods with similar or better performance.

Nathan Wycoff, Mickaël Binois, Robert B. Gramacy

In the continual effort to improve product quality and decrease operations costs, computational modeling is increasingly being deployed to determine feasibility of product designs or configurations. Surrogate modeling of these computer experiments via local models, which induce sparsity by only considering short range interactions, can tackle huge analyses of complicated input-output relationships. However, narrowing focus to local scale means that global trends must be re-learned over and over again. In this article, we propose a framework for incorporating information from a global sensitivity analysis into the surrogate model as an input rotation and rescaling preprocessing step. We discuss the relationship between several sensitivity analysis methods based on kernel regression before describing how they give rise to a transformation of the input variables. Specifically, we perform an input warping such that the "warped simulator" is equally sensitive to all input directions, freeing local models to focus on local dynamics. Numerical experiments on observational data and benchmark test functions, including a high-dimensional computer simulator from the automotive industry, provide empirical validation.

Nathan Wycoff, Mickael Binois, Stefan M. Wild

In recent years, active subspace methods (ASMs) have become a popular means of performing subspace sensitivity analysis on black-box functions. Naively applied, however, ASMs require gradient evaluations of the target function. In the event of noisy, expensive, or stochastic simulators, evaluating gradients via finite differencing may be infeasible. In such cases, often a surrogate model is employed, on which finite differencing is performed. When the surrogate model is a Gaussian process, we show that the ASM estimator is available in closed form, rendering the finite-difference approximation unnecessary. We use our closed-form solution to develop acquisition functions focused on sequential learning tailored to sensitivity analysis on top of ASMs. We also show that the traditional ASM estimator may be viewed as a method of moments estimator for a certain class of Gaussian processes. We demonstrate how uncertainty on Gaussian process hyperparameters may be propagated to uncertainty on the sensitivity analysis, allowing model-based confidence intervals on the active subspace. Our methodological developments are illustrated on several examples.

Mickaël Binois, Victor Picheny, Patrick Taillandier et al.

An ongoing aim of research in multiobjective Bayesian optimization is to extend its applicability to a large number of objectives. While coping with a limited budget of evaluations, recovering the set of optimal compromise solutions generally requires numerous observations and is less interpretable since this set tends to grow larger with the number of objectives. We thus propose to focus on a specific solution originating from game theory, the Kalai-Smorodinsky solution, which possesses attractive properties. In particular, it ensures equal marginal gains over all objectives. We further make it insensitive to a monotonic transformation of the objectives by considering the objectives in the copula space. A novel tailored algorithm is proposed to search for the solution, in the form of a Bayesian optimization algorithm: sequential sampling decisions are made based on acquisition functions that derive from an instrumental Gaussian process prior. Our approach is tested on four problems with respectively four, six, eight, and nine objectives. The method is available in the Rpackage GPGame available on CRAN at https://cran.r-project.org/package=GPGame.

Xiong Lyu, Mickael Binois, Michael Ludkovski

We consider the problem of learning the level set for which a noisy black-box function exceeds a given threshold. To efficiently reconstruct the level set, we investigate Gaussian process (GP) metamodels. Our focus is on strongly stochastic samplers, in particular with heavy-tailed simulation noise and low signal-to-noise ratio. To guard against noise misspecification, we assess the performance of three variants: (i) GPs with Student-$t$ observations; (ii) Student-$t$ processes (TPs); and (iii) classification GPs modeling the sign of the response. In conjunction with these metamodels, we analyze several acquisition functions for guiding the sequential experimental designs, extending existing stepwise uncertainty reduction criteria to the stochastic contour-finding context. This also motivates our development of (approximate) updating formulas to efficiently compute such acquisition functions. Our schemes are benchmarked by using a variety of synthetic experiments in 1--6 dimensions. We also consider an application of level set estimation for determining the optimal exercise policy of Bermudan options in finance.

Mickaël Binois, David Ginsbourger, Olivier Roustant

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.

Victor Picheny, Mickael Binois, Abderrahmane Habbal

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.

Mickaël Binois, David Ginsbourger, Olivier Roustant

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.