Analysis-of-marginal-Tail-Means (ATM): a robust method for discrete black-box optimization

We present a new method, called Analysis-of-marginal-Tail-Means (ATM), for effective robust optimization of discrete black-box problems. ATM has important applications to many real-world engineering problems (e.g., manufacturing optimization, product design, molecular engineering), where the objective to optimize is black-box and expensive, and the design space is inherently discrete. One weakness of existing methods is that they are not robust: these methods perform well under certain assumptions, but yield poor results when such assumptions (which are difficult to verify in black-box problems) are violated. ATM addresses this via the use of marginal tail means for optimization, which combines both rank-based and model-based methods. The trade-off between rank- and model-based optimization is tuned by first identifying important main effects and interactions, then finding a good compromise which best exploits additive structure. By adaptively tuning this trade-off from data, ATM provides improved robust optimization over existing methods, particularly in problems with (i) a large number of factors, (ii) unordered factors, or (iii) experimental noise. We demonstrate the effectiveness of ATM in simulations and in two real-world engineering problems: the first on robust parameter design of a circular piston, and the second on product family design of a thermistor network

G\mathcal{G}-SELC: Optimization by sequential elimination of level combinations using genetic algorithms and Gaussian processes

Identifying promising compounds from a vast collection of feasible compounds is an important and yet challenging problem in the pharmaceutical industry. An efficient solution to this problem will help reduce the expenditure at the early stages of drug discovery. In an attempt to solve this problem, Mandal, Wu and Johnson [Technometrics 48 (2006) 273--283] proposed the SELC algorithm. Although powerful, it fails to extract substantial information from the data to guide the search efficiently, as this methodology is not based on any statistical modeling. The proposed approach uses Gaussian Process (GP) modeling to improve upon SELC, and hence named $\mathcal{G}$-SELC. The performance of the proposed methodology is illustrated using four and five dimensional test functions. Finally, we implement the new algorithm on a real pharmaceutical data set for finding a group of chemical compounds with optimal properties.Comment: Published in at http://dx.doi.org/10.1214/08-AOAS199 the Annals of Applied Statistics (http://www.imstat.org/aoas/) by the Institute of Mathematical Statistics (http://www.imstat.org

On Prediction Properties of Kriging: Uniform Error Bounds and Robustness

Kriging based on Gaussian random fields is widely used in reconstructing unknown functions. The kriging method has pointwise predictive distributions which are computationally simple. However, in many applications one would like to predict for a range of untried points simultaneously. In this work we obtain some error bounds for the (simple) kriging predictor under the uniform metric. It works for a scattered set of input points in an arbitrary dimension, and also covers the case where the covariance function of the Gaussian process is misspecified. These results lead to a better understanding of the rate of convergence of kriging under the Gaussian or the Mat\'ern correlation functions, the relationship between space-filling designs and kriging models, and the robustness of the Mat\'ern correlation functions

Construction of nested space-filling designs

New types of designs called nested space-filling designs have been proposed for conducting multiple computer experiments with different levels of accuracy. In this article, we develop several approaches to constructing such designs. The development of these methods also leads to the introduction of several new discrete mathematics concepts, including nested orthogonal arrays and nested difference matrices.Comment: Published in at http://dx.doi.org/10.1214/09-AOS690 the Annals of Statistics (http://www.imstat.org/aos/) by the Institute of Mathematical Statistics (http://www.imstat.org

A generalized Gaussian process model for computer experiments with binary time series

Non-Gaussian observations such as binary responses are common in some computer experiments. Motivated by the analysis of a class of cell adhesion experiments, we introduce a generalized Gaussian process model for binary responses, which shares some common features with standard GP models. In addition, the proposed model incorporates a flexible mean function that can capture different types of time series structures. Asymptotic properties of the estimators are derived, and an optimal predictor as well as its predictive distribution are constructed. Their performance is examined via two simulation studies. The methodology is applied to study computer simulations for cell adhesion experiments. The fitted model reveals important biological information in repeated cell bindings, which is not directly observable in lab experiments.Comment: 49 pages, 4 figure

Dispersion Measures and Analysis for Factorial Directional Data with Replicates

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/147059/1/rssc02643.pd