Batch sequential designs for computer experiments

Computer models simulating a physical process are used in many areas of science. Due to the complex nature of these codes it is often necessary to approximate the code, which is typically done using a Gaussian process. In many situations the number of code runs available to build the Gaussian process approximation is limited. When the initial design is small or the underlying response surface is complicated this can lead to poor approximations of the code output. In order to improve the fit of the model, sequential design strategies must be employed. In this paper we introduce two simple distance based metrics that can be used to augment an initial design in a batch sequential manner. In addition we propose a sequential updating strategy to an orthogonal array based Latin hypercube sample. We show via various real and simulated examples that the distance metrics and the extension of the orthogonal array based Latin hypercubes work well in practice.     

Orthogonal Latin hypercube designs for Fourier-polynomial models

Latin hypercube designs (LHDs) are widely used in computer experiments because of their one-dimensional uniformity and other properties. Recently, a number of methods have been proposed to construct LHDs with properties that all linear effects are mutually orthogonal and orthogonal to all second-order effects, i.e., quadratic effects and bilinear interactions. This paper focuses on the construction of LHDs with the above desirable properties under the Fourier-polynomial model. A convenient and flexible algorithm for constructing such orthogonal LHDs is provided. Most of the resulting designs have different run sizes from that of Butler (2001), and thus are new and very suitable for factor screening and building Fourier-polynomial models in computer experiments as discussed in Butler (2001).     

Construction of nested space-filling designs using difference matrices

Experiments that study complex real world systems in business, engineering and sciences can be conducted at different levels of accuracy or sophistication. Nested space-filling designs are suitable for such multi-fidelity experiments. In this paper, we propose a systematic method to construct nested space-filling designs for experiments with two levels of accuracy. The method that makes use of nested difference matrices can be easily performed, many nested space-filling designs for experiments with two levels of accuracy can thus be constructed, and the resulting designs achieve stratification in low dimensions. In addition, the proposed method can also be used to obtain sliced space-filling designs for conducting computer experiments with both qualitative and quantitative factors.     

Two-dimensional projection uniformity for space-filling designs

We investigate a space-filling criterion based on $L_2$-type discrepancies, namely the uniform projection criterion, aiming at improving designs' two-dimensional projection uniformity. Under a general reproducing kernel, we establish a formula for the uniform projection criterion function, which builds a connection between rows and columns of the design. For the commonly used discrepancies, we further use this formula to represent the two-dimensional projection uniformity in terms of the $L_p$-distances of U-type designs. These results generalize existing works and reveal new links between the two seemingly unrelated criteria of projection uniformity and the maximin $L_p$-distance for U-type designs. We also apply the obtained results to study several families of space-filling designs with appealing projection uniformity. Because of good projected space-filling properties, these designs are well adapted for computer experiments, especially for the case where not all the input factors are active.     

Simplex based space filling designs

Space filling designs are important for deterministic computer experiments. Even a single experiment can be very time consuming and can have many input parameters. Furthermore the underlying function generating the output is often nonlinear. Thus, the computer experiment has to be designed carefully. There exist many design criteria, which can be numerically optimized. Here, a method is developed, which does not need algorithmic optimization. A mesh of nearly regular simplices is constructed and the vertices of the simplices are used as potential design points. The extraction of a design from these meshes is very fast and easy to implement once the underlying mesh has been constructed. The extracted designs are highly competitive regarding the maximin design criterion and it is easy to extract designs for nonstandard design spaces.     

Some new classes of orthogonal Latin hypercube designs

Orthogonal Latin hypercube (OLH) is a good design choice in a polynomial function model for computer experiments, because it ensures uncorrelated estimation of linear effects when a first-order model is fitted. However, when a second-order model is adopted, an OLH also needs to satisfy the additional property that each column is orthogonal to the elementwise square of all columns and orthogonal to the elementwise product of every pair of columns. Such class of OLHs is called OLHs of order two while the former class just possessing two-dimensional orthogonality is called OLHs of order one. In this paper we present a general method for constructing OLHs of orders one and two for n=s^m$n=s^m$ runs, where s and m may be any positive integers greater than one, by rotating a grouped orthogonal array with a column-orthogonal rotation matrix. The Kronecker product and the stacking methods are revisited and combined to construct some new classes of OLHs of orders one and two with other flexible numbers of runs. Some useful OLHs of order one or two with larger factor-to-run ratio and moderate runs are tabulated and discussed.     

Block-circulant matrices for constructing optimal Latin hypercube designs

Computer simulations are usually needed to study a complex physical process. In this paper, we propose new procedures for constructing orthogonal or low-correlation block-circulant Latin hypercube designs. The basic concept of these methods is to use vectors with a constant periodic autocorrelation function to obtain suitable block-circulant Latin hypercube designs. A general procedure for constructing orthogonal Latin hypercube designs with favorable properties and allowing run sizes being different from a power of 2 (or a power of 2 plus 1), is presented here for the first time. In addition, an expansion of the method is given for constructing Latin hypercube designs with low correlation. This expansion is useful when orthogonal Latin hypercube designs do not exist. The properties of the generated designs are further investigated. Some examples of the new designs, as generated by the proposed procedures, are tabulated. In addition, a brief comparison with the designs that appear in the literature is given.     

Using orthogonal array for constructing three-level search designs

We consider the problem of constructing search designs for 3^m factorial designs. By using projection properties of some three-level orthogonal arrays, some search designs are obtained for 3 ? m ? 11. The new obtained orthogonal search designs are capable of searching and identifying up to four two-factor interactions and estimating them along with the general mean and main effects. The resulted designs have very high searching probabilities; it means that besides the well-known orthogonal structure, they have high ability in searching the true effects.     

Nested Latin Hypercube Designs with Sliced Structures

In computer experiments, space-filling designs with a sliced structure or nested structure have received much recent interest and been studied separately. However, it is likely that designs with both structures are needed in some situations, but there are no suitable designs so far. In this paper, we construct a special class of nested Latin hypercube designs with sliced structures, in such a design, a small sliced Latin hypercube design is nested within a large one. The construction method is easy to implement and the number of factors is flexible. Numerical simulations show the usefulness of the newly proposed designs.     

Projection designs for mixture experiments in orthogonal blocks

Mixture experiments are often carried out in the presence of process variables, such as days of the week or different machines in a manufacturing process, or different ovens in bread and cake making. In such experiments it is particularly useful to be able to arrange the design in orthogonal blocks, so that the model in tue mixture vanauies may ue iitteu inucpenuentiy or tne UIOCK enects mtrouuceu to take account of the changes in the process variables. It is possible in some situations that some of the ingredients in the mixture, such as additives or flavourings, are present in soian quantities, pernaps as iuw a.s 5% ur even !%, resulting in the design space being restricted to only part of the mixture simplex. Hau and Box (1990) discussed the construction of experimental designs for situations where constraints are placed on the design variables. They considered projecting standard response surface designs, including factorial designs and central composite designs, into the restricted design space, and showed that the desirable property of block orthogonality is preserved by the projections considered. Here we present a number of examples of projection designs and illustrate their use when some of the ingredients are restricted to small values, such that the design space is restricted to a sub-region within the usual simplex in the mixture variables.     

Combined array approach for optimal designs

Robust parameter design, originally proposed by Taguchi ( 1987 ) is an offline production technique for reducing variation and improving product's quality To achieve this objective Taguchi proposed the use of product arrays. However. the product array approach, results in an exorbitant number of runs To overcome the drawbacks of the product array Welch, Wu, Kang and Sacks ( 1990 ), Shoemaker, Tsui and Wu ( 1991 ) and Montgomery ( 1991a ) proposed the use of combined arrays, where the control factors and noise factors are combined in a single array. In this paper we study the concept of combined array for an intermediate class of designs where n = 1 (mod4), n = 2 (mod4) and n = 3 (mod4). The designs presented in this paper, though not orthogonal, offer a great reduction in the run-size.     

Saturated main-effect designs for factorial experiments

The results of a computer search for saturated designs for 2ⁿ factorial experiments with n runs is reported, (where n = 2 mod 4). A complete search of the design space is avoided by focussing on designs constructed from cyclic generators. A method of searching quickly for the best generators is given. The resulting designs are as good as, and sometimes better than, designs obtained via search algorithms reported in the literature. The addition of a further factor having three levels is also considered. Here, too, a complete search is avoided by restricting attention to the most efficient part of the design space under p-efficiency.     

A sequential split-and-conquer approach for the analysis of big dependent data in computer experiments

Massive correlated data with many inputs are often generated from computer experiments to study complex systems. The Gaussian process (GP) model is a widely used tool for the analysis of computer experiments. Although GPs provide a simple and effective approximation to computer experiments, two critical issues remain unresolved. One is the computational issue in GP estimation and prediction where intensive manipulations of a large correlation matrix are required. For a large sample size and with a large number of variables, this task is often unstable or infeasible. The other issue is how to improve the naive plug-in predictive distribution which is known to underestimate the uncertainty. In this article, we introduce a unified framework that can tackle both issues simultaneously. It consists of a sequential split-and-conquer procedure, an information combining technique using confidence distributions (CD), and a frequentist predictive distribution based on the combined CD. It is shown that the proposed method maintains the same asymptotic efficiency as the conventional likelihood inference under mild conditions, but dramatically reduces the computation in both estimation and prediction. The predictive distribution contains comprehensive information for inference and provides a better quantification of predictive uncertainty as compared with the plug-in approach. Simulations are conducted to compare the estimation and prediction accuracy with some existing methods, and the computational advantage of the proposed method is also illustrated. The proposed method is demonstrated by a real data example based on tens of thousands of computer experiments generated from a computational fluid dynamic simulator.     

Orthogonal arrays and designs for partial triallel crosses

Abstract

Some block designs for Partial triallel crosses (PTC) are constructed in this paper using (a) orthogonal arrays (p², r, p, 2), where p is prime or a power of prime and (b) semi - balanced arrays (p (p???1)/2, p, p, 2), where p is a prime or power of an odd prime. Designs constructed are optimal in the sense of Kiefer (1975 Kiefer, J. 1975. Construction and optimality of generalized Youden designs. In A survey of statistical design and linear models, ed. J. N. Srivastava, 333–353. Amsterdam: North Hollond. [Google Scholar]). Some new designs for PTC experiments are also obtained.     

Exact optimal designs for computer experiments via Kriging metamodelling

Nowadays it is common to reproduce physical systems using mathematical simulation models and, despite the fact that computing resources continue to increase, computer simulations are growing in complexity. This leads to the adoption of surrogate models and one of the most popular methodologies is the well-known Ordinary Kriging, which is a statistical interpolator extensively used to approximate the output of deterministic simulation. This paper deals with the problem of finding suitable experimental plans for the Ordinary Kriging with exponential correlation structure. In particular, we derive exact optimal designs for prediction, estimation and information gain approaches in the one-dimensional case, giving further theoretical justifications for the adoption of the equidistant design. Moreover, we show that in some circumstances several results related to the uncorrelated setup still hold for correlated observations.     

Indicator function and complex coding for mixed fractional factorial designs

In a general fractional factorial design, the n levels of a factor are coded by the nth roots of the unity. This device allows a full generalization to mixed-level designs of the theory of the polynomial indicator function which has already been introduced for two-level designs in a joint paper with Fontana. The properties of orthogonal arrays and regular fractions are discussed.     

Constructing D-optimal symmetric stated preference discrete choice experiments

We give new constructions for DCEs in which all attributes have the same number of levels. These constructions use several combinatorial structures, such as orthogonal arrays, balanced incomplete block designs and Hadamard matrices. If we assume that only the main effects of the attributes are to be used to explain the results and that all attribute level combinations are equally attractive, we show that the constructed DCEs are D-optimal.     

Search designs for 2m factorial experiments

Theorems 5, 6 and 10, and Tables 1–2 in Ghosh (1981) are corrected. These are concerned with search designs which permit the estimation of the general mean and main effects, and allow the search and estimation of one possibly unknown nonzero effect among the two- and three-factor interactions in 2^m factorial experiments. Some new results are presented.     

Optimal designs for experiments with mixtures: a survey

This is a survey article on known results about analytic solutions and numerical solutions of optimal designs for various regression models for experiments with mixtures. The regression models include polynomial models, models containing homogeneous functions, models containing inverse terms and ratios, log contrast models, models with quantitative variables, and mod els containing the amount of mixture, Optimality criteria considered include D-, A-, E-,φ_p- and I_λ-Optimalities. Uniform design and uniform optimal design for mixture components, and efficiencies of the {q,2} simplex-controid design are briefly discussed.     

Creating catalogues of two-level nonregular fractional factorial designs based on the criteria of generalized aberration

We consider the problem of constructing good two-level nonregular fractional factorial designs. The criteria of minimum G and G₂ aberration are used to rank designs. A general design structure is utilized to provide a solution to this practical, yet challenging, problem. With the help of this design structure, we develop an efficient algorithm for obtaining a collection of good designs based on the aforementioned two criteria. Finally, we present some results for designs of 32 and 40 runs obtained from applying this algorithmic approach.