Bayesian optimization for materials design

We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as possible. We focus on the case when materials designs are parameterized by a low-dimensional vector. Bayesian optimization is built on a statistical technique called Gaussian process regression, which allows predicting the performance of a new design based on previously tested designs. After providing a detailed introduction to Gaussian process regression, we introduce two Bayesian optimization methods: expected improvement, for design problems with noise-free evaluations; and the knowledge-gradient method, which generalizes expected improvement and may be used in design problems with noisy evaluations. Both methods are derived using a value-of-information analysis, and enjoy one-step Bayes-optimality

Sequential design of computer experiments for the estimation of a probability of failure

This paper deals with the problem of estimating the volume of the excursion set of a function $f:\mathbb{R}^d \to \mathbb{R}$ above a given threshold, under a probability measure on $\mathbb{R}^d$ that is assumed to be known. In the industrial world, this corresponds to the problem of estimating a probability of failure of a system. When only an expensive-to-simulate model of the system is available, the budget for simulations is usually severely limited and therefore classical Monte Carlo methods ought to be avoided. One of the main contributions of this article is to derive SUR (stepwise uncertainty reduction) strategies from a Bayesian-theoretic formulation of the problem of estimating a probability of failure. These sequential strategies use a Gaussian process model of $f$ and aim at performing evaluations of $f$ as efficiently as possible to infer the value of the probability of failure. We compare these strategies to other strategies also based on a Gaussian process model for estimating a probability of failure.Comment: This is an author-generated postprint version. The published version is available at http://www.springerlink.co

A Rigorous Runtime Analysis for Quasi-Random Restarts and Decreasing Stepsize

International audienceMulti-Modal Optimization (MMO) is ubiquitous in engineer- ing, machine learning and artificial intelligence applications. Many algo- rithms have been proposed for multimodal optimization, and many of them are based on restart strategies. However, only few works address the issue of initialization in restarts. Furthermore, very few comparisons have been done, between different MMO algorithms, and against simple baseline methods. This paper proposes an analysis of restart strategies, and provides a restart strategy for any local search algorithm for which theoretical guarantees are derived. This restart strategy is to decrease some 'step-size', rather than to increase the population size, and it uses quasi-random initialization, that leads to a rigorous proof of improve- ment with respect to random restarts or restarts with constant initial step-size. Furthermore, when this strategy encapsulates a (1+1)-ES with 1/5th adaptation rule, the resulting algorithm outperforms state of the art MMO algorithms while being computationally faster

Prise en charge de la personne âgée dénutrie à domicile.

International audienc

Nutritional assessment and follow-up of residents with and without dementia in nursing homes in the Limousin region of France: a health network initiative.

International audienc

Proposition de structuration des commissions de menus en EHPAD (Etablissements d'Hébergement pour Personnes Agées Dépendantes).

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Differentiating the Multipoint Expected Improvement for Optimal Batch Design

This work deals with parallel optimization of expensive objective functions which are modelled as sample realizations of Gaussian processes. The study is formalized as a Bayesian optimization problem, or continuous multi-armed bandit problem, where a batch of q > 0 arms is pulled in parallel at each iteration. Several algorithms have been developed for choosing batches by trading off exploitation and exploration. As of today, the maximum Expected Improvement (EI) and Upper Confidence Bound (UCB) selection rules appear as the most prominent approaches for batch selection. Here, we build upon recent work on the multipoint Expected Improvement criterion, for which an analytic expansion relying on Tallis’ formula was recently established. The computational burden of this selection rule being still an issue in application, we derive a closed-form expression for the gradient of the multipoint Expected Improvement, which aims at facilitating its maximization using gradient-based ascent algorithms. Substantial computational savings are shown in application. In addition, our algorithms are tested numerically and compared to state-of-the-art UCB-based batchsequential algorithms. Combining starting designs relying on UCB with gradient-based EI local optimization finally appears as a sound option for batch design in distributed Gaussian Process optimization