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Latin Hypercubes and Space-filling Designs

C. Devon Lin and Boxin Tang
(Feb 16, 2014)

19.1 Introduction

This chapter discusses a general design approach to planning computer experiments, which seeks design points that fill a bounded design region as uniformly as possible. Such designs are broadly referred to as space-filling designs.

The literature on the design for computer experiments has focused mainly on deterministic computer models; that is, running computer code with the same inputs always produces the same outputs (see Chapter 17). Because of this feature, the three fundamental design principles, randomization, replication and blocking, are irrelevant in computer experiments. The true relationship between the inputs and the responses is unknown and often very complicated. To explore the relationship, one could use traditional regression models. But the most popular are Gaussian process models; see Chapter 17 for details. However, before data are collected, quite often little a priori or background knowledge is available about which model would be appropriate, and designs for computer experiments should facilitate diverse modelling methods. For this purpose, a space-filling design is the best choice. The design region in which to make prediction may be unspecified at the data collection stage. Therefore, it is appropriate to use designs that represent all portions of the design region. When the primary goal of experiments is to make prediction at unsampled points, space-filling designs allow us to build a predictor with better average accuracy.

One most commonly used class of space-filling designs for computer experiments is that of Latin hypercube designs. Such designs, introduced by McKay et al. (1979), do not have repeated runs. Latin hypercube designs have one-dimensional uniformity in that, for each input variable, if its range is divided into the same number of equally-spaced intervals as the number of observations, there is exactly one observation in each interval. However, a random Latin hypercube design may not be a good choice with respect to some optimality criteria such as maximin distance and orthogonality (discussed later). The maximin distance criterion, introduced by Johnson et al. (1990), maximizes the smallest distance between any two design points so that no two design points are too close. Therefore, a maximin distance design spreads out its points evenly over the entire design region. To further enhance the space-filling property for each individual input of a maximin distance design, Morris and Mitchell (1995) proposed the use of maximin Latin hypercube designs.

Many applications involve a large number of input variables. Finding space-filling designs with a limited number of design points that provide a good coverage of the entire high dimensional input space is a very ambitious, if not hopeless, undertaking. A more reasonable approach is to construct designs that are space-filling in the low dimensional projections. Moon et al. (2011) constructed designs that are space-filling in the two-dimensional projections and demonstrated empirically that such designs also perform well in terms of the maximin distance criterion in higher dimensions. Other designs that are space-filling in the low dimensional projections are randomized orthogonal arrays Owen (1992) and orthogonal array-based Latin hypercubes Tang (1993). Another important approach is to construct orthogonal Latin hypercube designs. The basic idea of this approach is that orthogonality can be viewed as a stepping stone to constructing designs that are space-filling in low dimensional projections Bingham et al. (2009).

Originating as popular tools in numerical analysis, low-discrepancy nets, low-discrepancy sequences and uniform designs have also been well recognized as space-filling designs for computer experiments. These designs are chosen to achieve uniformity in the design space based on the discrepancy criteria such as the LpL_{p} discrepancy (see Section 19.3.2).

As an alternative to the use of space-filling designs, one could choose designs that perform well with respect to some model-dependent criteria such as the minimum integrated mean square error and the maximum entropy Sacks et al. (1989); Shewry and Wynn (1987). One drawback of this approach is that such designs require the prior knowledge of the model. For instance, to be able to construct maximum entropy designs and integrated mean square error optimal designs, one would need the values of the parameters in the correlation function when a Gaussian process is used to model responses. One could also consider a Bayesian approach Leatherman et al. (2014). A detailed account of model-dependent designs can be found in Santner et al. (2003), Fang et al. (2006) and the references therein.

This chapter is organized as follows. Section 19.2 gives a detailed review of Latin hypercube designs, and discusses three important types of Latin hypercube designs (Latin hypercube designs based on measures of distance; orthogonal array-based Latin hypercube designs; orthogonal and nearly orthogonal Latin hypercube designs). Section 19.3 describes other space-filling designs that are not Latin hypercube designs. Concluding remarks are provided in Section 19.4.

19.2 Latin Hypercube Designs

19.2.1 Introduction and examples

A Latin hypercube of nn runs for kk factors is represented by an n×kn\times k matrix, each column of which is a permutation of nn equally spaced levels. For convenience, the nn levels are taken to be (n1)/2,(n3)/2,,(n3)/2,(n1)/2-(n-1)/2,-(n-3)/2,\ldots,(n-3)/2,(n-1)/2. For example, design 𝑳L in Table 19.1 is a Latin hypercube of 55 runs for 33 factors. Given an n×kn\times k Latin hypercube 𝑳=(lij)\mbox{\boldmath{$L$}}=(l_{ij}), a Latin hypercube design 𝑫D in the design space [0,1)k[0,1)^{k} can be generated and the design matrix of 𝑫D is an n×kn\times k matrix with the (i,j)(i,j)th entry being

dij=lij+(n1)/2+uijn,i=1,,n,j=1,,k,\displaystyle d_{ij}=\frac{l_{ij}+(n-1)/2+u_{ij}}{n},\ \ \ i=1,\ldots,n,j=1,\ldots,k, (19.1)

where uiju_{ij}’s are independent random numbers from [0,1)[0,1). If each uiju_{ij} in (19.1) is taken to be 0.5, the resulting design 𝑫D is termed “lattice sample” due to Patterson (1954). For each factor, Latin hypercube designs have exactly one point in each of the nn intervals [0,1/n),[1/n,2/n),,[(n1)/n,1)[0,1/n),[1/n,2/n),\ldots,[(n-1)/n,1). This property is referred to as one-dimensional uniformity. For instance, design 𝑫D in Table 19.1 is a Latin hypercube design based on the 𝑳L in the table, and its pairwise plot in Figure 19.1 illustrates the one-dimensional uniformity. When the five points are projected onto each axis, there is exactly one point in each of the five equally-spaced intervals.

Table 19.1: A 5×35\times 3 Latin hypercube 𝑳L and a Latin hypercube design 𝑫D based on 𝑳L
𝑳L 𝑫D
2 0 -2 0.9253 0.5117 0.1610
1 -2 -1 0.7621 0.1117 0.3081
-2 2 0 0.1241 0.9878 0.4473
0 -1 2 0.5744 0.3719 0.8270
-1 1 1 0.3181 0.7514 0.6916
Refer to caption
Figure 19.1: The pairwise plot of the Latin hypercube design 𝑫D in Table 19.1 for the three factors x1,x2,x3x_{1},x_{2},x_{3}

The popularity of Latin hypercube designs was largely attributed to their theoretical justification for the variance reduction in numerical integration. Consider a function y=f(𝒙)y=f(\mbox{\boldmath{$x$}}) where ff is known, 𝒙=(x1,,xk)\mbox{\boldmath{$x$}}=(x_{1},\ldots,x_{k}) has a uniform distribution in the unit hypercube [0,1)k[0,1)^{k}, and yRy\in R. (More generally, when xjx_{j} follows a continuous distribution with a cumulative distribution function FjF_{j}, then the inputs of xjx_{j} can be selected via the quantile transformation Fj1(uj)F_{j}^{-1}(u_{j}) where uju_{j} follows a uniform distribution in [0,1)[0,1)). The expectation of yy,

μ=E(y),\displaystyle\mu=\hbox{E}(y), (19.2)

is of interest. When the expectation μ\mu cannot be computed explicitly or its derivation is unwieldy, one can resort to approximate methods. Let 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n} be a sample of size nn. One estimate of μ\mu in (19.2) is

μ^=1ni=1nf(𝒙i).\displaystyle\hat{\mu}=\frac{1}{n}\sum_{i=1}^{n}f(\mbox{\boldmath{$x$}}_{i}). (19.3)

The approach that takes 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n} independently from the uniform distribution in [0,1)k[0,1)^{k} is simple random sampling. McKay et al. (1979) suggested an approach based on a Latin hypercube sample 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n}. Denote the estimator μ^\hat{\mu} in (19.3) of μ\mu under simple random sampling and Latin hypercube sampling by μ^srs\hat{\mu}_{srs} and μ^lhs\hat{\mu}_{lhs}, respectively. Note that μ^srs\hat{\mu}_{srs} and μ^lhs\hat{\mu}_{lhs} have the same form but μ^srs\hat{\mu}_{srs} uses a simple random sample and μ^lhs\hat{\mu}_{lhs} a Latin hypercube sample. Both samples are denoted by 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n}, for convenience. McKay et al. (1979) established the following theorem.

Theorem 19.2.1.

If y=f(𝐱)y=f(\mbox{\boldmath{$x$}}) is monotonic in each of its input variables, then Var(μ^lhs)Var(μ^srs).\hbox{Var}(\hat{\mu}_{lhs})\leq\hbox{Var}(\hat{\mu}_{srs}).

Theorem 19.2.1 says that when the monotonicity condition holds, Latin hypercube sampling yields a smaller variance of the sample mean than simple random sampling. Theorem 19.2.2 below Stein (1987) provides some insights into the two methods of sampling.

Theorem 19.2.2.

We have that for 𝐱[0,1)k\mbox{\boldmath{$x$}}\in[0,1)^{k},

Var(μ^srs)=1nVar[f(𝒙)]\hbox{Var}(\hat{\mu}_{srs})=\frac{1}{n}\hbox{Var}[f(\mbox{\boldmath{$x$}})]

and

Var(μ^lhs)=1nVar[f(𝒙)]1nj=1kVar[fj(xj)]+o(1n),\hbox{Var}(\hat{\mu}_{lhs})=\frac{1}{n}\hbox{Var}[f(\mbox{\boldmath{$x$}})]-\frac{1}{n}\sum_{j=1}^{k}\hbox{Var}[f_{j}(x_{j})]+o(\frac{1}{n}),

where xjx_{j} is the jjth input of 𝐱x, fj(xj)=E[f(𝐱)|xj]μf_{j}(x_{j})=\hbox{E}[f(\mbox{\boldmath{$x$}})|x_{j}]-\mu and o()o(\cdot) is little o notation.

The term fj(xj)f_{j}(x_{j}) in Theorem 19.2.2 is the main effect of the jjth input variable. Theorem 19.2.2 tells us that the variance of the sample mean under Latin hypercube sampling is smaller than the counterpart under simple random sampling by an amount contributed by main effects. The extent of the variance reduction depends on the extent to which the function ff is additive in the inputs. Asymptotic normality and a central limit theorem of Latin hypercube sampling were established in Stein (1987) and Owen (1992), respectively. A related approach is that of quasi-Monte Carlo methods, which selects design points in a deterministic fashion (see Niederreiter 1992, and Section 19.3.2).

A randomly generated Latin hypercube design does not necessarily perform well with respect to criteria such as those of “space-filling” or “orthogonality”, alluded to in Section 19.1. For example, when projected onto two factors, design points in a random Latin hypercube design may roughly lie on the diagonal as in the plot of x1x_{1} versus x2x_{2} in Figure 19.1, leaving a large area in the design space unexplored. In this case, the corresponding two columns in the design matrix are highly correlated. Examples of Latin hypercube designs with desirable properties are maximin Latin hypercube designs, orthogonal-array based Latin hypercube designs, and orthogonal or nearly orthogonal Latin hypercube designs; these will be discussed throughout the chapter.

19.2.2 Latin hypercube designs based on measures of distance

To construct space-filling Latin hypercube designs, one natural approach is to make use of distance criteria. In what follows, we review several measures of distance.

Let 𝒖=(u1,,uk)\mbox{\boldmath{$u$}}=(u_{1},\ldots,u_{k}) and 𝒗=(v1,,vk)\mbox{\boldmath{$v$}}=(v_{1},\ldots,v_{k}) be two design points in the design space  𝝌=[0,1]k\mbox{ \boldmath${\chi}$}=[0,1]^{k} . For t>0t>0, define the inter-point distance between 𝒖u and 𝒗v to be

d(𝒖,𝒗)=(j=1k|ujvj|t)1/t.d(\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}})=\big{(}\sum_{j=1}^{k}|u_{j}-v_{j}|^{t}\big{)}^{1/t}. (19.4)

When t=1t=1 and t=2t=2, the measure in (19.4) becomes the rectangular and Euclidean distances, respectively. The maximin distance criterion seeks a design 𝑫D of nn points in the design space 𝝌{\chi} that maximizes the smallest inter-point distance; that is, it maximizes

min𝒖,𝒗𝑫𝒖𝒗d(𝒖,𝒗),\min_{\begin{subarray}{c}\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}}\in\mbox{\boldmath{$D$}}\\ {\mbox{\boldmath{$u$}}\neq\mbox{\boldmath{$v$}}}\end{subarray}}d(\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}}), (19.5)

where d(𝒖,𝒗)d(\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}}) is defined as in (19.4) for any given tt. This criterion attempts to place the design points such that no two points are too close to each other.

A slightly different idea is to spread out the design points of a design 𝑫D in such a way that every point in the design space 𝝌{\chi} is close to some point in 𝑫D. This is the minimax distance criterion which seeks a design 𝑫D of nn points in 𝝌{\chi} that minimizes the maximum distance between an arbitrary point 𝒙 𝝌\mbox{\boldmath{$x$}}\in\mbox{ \boldmath${\chi}$} and the design 𝑫D; that is, it minimizes

max𝒙 𝝌d(𝒙,𝑫),\max_{\mbox{\boldmath{$x$}}\in\mbox{ \boldmath${\chi}$}}d(\mbox{\boldmath{$x$}},\mbox{\boldmath{$D$}}),

where d(𝒙,𝑫)d(\mbox{\boldmath{$x$}},\mbox{\boldmath{$D$}}), representing the distance between 𝒙x and the closest point in 𝑫D, is defined as d(𝒙,𝑫)=min𝒙i𝑫d(𝒙,𝒙i)d(\mbox{\boldmath{$x$}},\mbox{\boldmath{$D$}})=\min_{\mbox{\boldmath{$x$}}_{i}\in\mbox{\boldmath{$D$}}}d(\mbox{\boldmath{$x$}},\mbox{\boldmath{$x$}}_{i}) and d(𝒙,𝒙i)d(\mbox{\boldmath{$x$}},\mbox{\boldmath{$x$}}_{i}) is given in (19.4) for any given tt.

Audze and Eglais (1977) introduced a distance criterion similar in spirit to the maximin distance criterion by using

1i<jnd(𝒙i,𝒙j)2,\displaystyle\sum_{1\leq i<j\leq n}d(\mbox{\boldmath{$x$}}_{i},\mbox{\boldmath{$x$}}_{j})^{-2}, (19.6)

where 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n} are the design points. This criterion of minimizing (19.6) was used by Liefvendahl and Stocki (2006).

Moon et al. (2011) defined a two-dimensional maximin distance criterion. Let the inter-point distance between two design points 𝒖=(u1,,uk)\mbox{\boldmath{$u$}}=(u_{1},\ldots,u_{k}) and 𝒗=(v1,,vk)\mbox{\boldmath{$v$}}=(v_{1},\ldots,v_{k}) projected onto dimensions hh and ll be

dh,l(2)(𝒖,𝒗)=(|uhvh|t+|ulvl|t)1/t,t>0.d^{(2)}_{h,l}(\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}})=\big{(}|u_{h}-v_{h}|^{t}+|u_{l}-v_{l}|^{t}\big{)}^{1/t},\ \ t>0.

Then the minimum inter-point distance of a design 𝑫D over all two-dimensional subspaces is

dmin(2)=min𝒖,𝒗𝑫𝒖𝒗,hldh,l(2)(𝒖,𝒗).d_{min}^{(2)}=\min_{\begin{subarray}{c}\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}}\in\mbox{\boldmath{$D$}}\\ {\mbox{\boldmath{$u$}}\neq\mbox{\boldmath{$v$}}},h\neq l\end{subarray}}d^{(2)}_{h,l}(\mbox{\boldmath{$u$}},\mbox{\boldmath{$v$}}). (19.7)

The two-dimensional maximin distance criterion selects a design that maximizes dmin(2)d_{min}^{(2)} in (19.7). Moon et al. (2011) showed by examples that optimal Latin hypercube designs based on this criterion also perform well under the maximin distance criterion (19.5).

Maximin Latin hypercube designs

We now focus on maximin distance criterion. Recall the Gaussian process model in Section 17.4.1,

Y(x)=μ+Z(x),\displaystyle Y(x)=\mu+Z(x), (19.8)

where μ\mu is the unknown but constant mean function, Z(x)Z(x) is a stationary Gaussian process with mean 0, variance σ2\sigma^{2}, and correlation function R(|θ)R(\cdot|\theta). A popular choice for the correlation function is the power exponential correlation

R(𝒉|θ)=exp(θj=1k|hj|p), 0<p2,\displaystyle R(\mbox{\boldmath{$h$}}|\theta)=\hbox{exp}\big{(}-\theta\sum_{j=1}^{k}|h_{j}|^{p}\big{)},\ \ 0<p\leq 2,

where hjh_{j} is the jjth element of 𝒉h. Johnson et al. (1990) showed that as the correlation parameter θ\theta goes to infinity, a maximin design maximizes the determinant of the correlation matrix, where the correlation matrix refers to that of the outputs from running the computer model at the design points. That is, a maximin design is asymptotically D-optimal under the model in (19.8) as the correlations become weak. Thus, a maximin design is also asymptotically optimal with respect to the maximum entropy criterion Shewry and Wynn (1987).

The problem of finding maximin designs is referred to as the maximum facility dispersion problem Erkut (1990) in location theory. It is closely related to the sphere packing problem in the field of discrete and computational geometry Melissen (1997); Conway et al. (1999). The two problems are, however, different as explained in Johnson et al. (1990).

An extended definition of a maximin design was given by Morris and Mitchell (1995). Define a distance list (d1,,dm)(d_{1},\ldots,d_{m}) and an index list (J1,,Jm)(J_{1},\ldots,J_{m}) respectively in the following way. The distance list contains the distinct values of inter-point distances, sorted from the smallest to the largest, and JiJ_{i} in the index list is the number of pairs of design points in the design separated by the distance did_{i}, i=1,,mi=1,\ldots,m. Note that 1m(n2)1\leq m\leq{n\choose 2}. In Morris and Mitchell (1995), a design is called a maximin design if it sequentially maximizes did_{i}’s and minimizes JiJ_{i}’s in the order d1,J1,d2,J2,,dm,Jmd_{1},J_{1},d_{2},J_{2},\ldots,d_{m},J_{m}. They further introduced a computationally efficient scalar-value criterion

ϕq=(i=1mJidiq)1/q,\displaystyle\phi_{q}=\big{(}\sum_{i=1}^{m}\frac{J_{i}}{d_{i}^{q}}\big{)}^{1/q}, (19.9)

where qq is a positive integer. Minimizing ϕq\phi_{q} with a large qq results in a maximin design. Values of qq are chosen depending on the size of the design searched for, ranging from 5 for small designs to 20 for moderate-sized designs to 50 for large designs.

Refer to caption
Refer to caption
Figure 19.2: Maximin designs with n=7n=7 points on [0,1]2[0,1]^{2}: (a) Euclidean distance; (b) rectangular distance
Table 19.2: Algorithms for generating maximin Latin hypercube designs
Article Algorithm Criterion
Morris and Mitchell (1995) simulated annealing ϕq(a)\phi_{q}^{(a)}
Ye et al. (2000) columnwise-pairwise ϕq\phi_{q} and entropy
Jin et al. (2005) enhanced stochastic ϕq\phi_{q}, entropy and L2L_{2} discrepancy
     evolutionary algorithm
Liefvendahl and Stocki (2006) columnwise-pairwise and maximin and the Audze-Eglais
      genetic algorithm       function(b)
van Dam et al. (2007) branch-and-bound maximin with Euclidean distance
Forrester et al. (2008) evolutionary operation ϕq\phi_{q}
Grosso et al. (2009) iterated local search heuristics ϕq\phi_{q}
Viana et al. (2010) translational propagation ϕq\phi_{q}
Zhu et al. (2011) successive local enumeration maximin
Moon et al. (2011) smart swap algorithm dmin(2)(c){d_{min}^{(2)}}^{(c)}, ϕq\phi_{q}
Chen et al. (2013) particle swarm algorithm ϕq\phi_{q}
(a): ϕq\phi_{q} is given as in (19.9); (b): the Audze-Eglais function in (19.6); (c) dmin(2)d_{min}^{(2)} is given in (19.7).

Maximin designs tend to place design points toward or on the boundary. For example, Figure 19.2 exhibits a maximin Euclidean distance design and a maximin rectangular distance design, both of seven points. Maximin designs are likely to have clumped projections onto one-dimension. Thus, such designs may not possess desirable one-dimensional uniformity which is guaranteed by Latin hypercube designs. To strike the balance, Morris and Mitchell (1995) examined maximin designs within Latin hypercube designs. Although this idea sounds simple, generating maximin Latin hypercube designs is a challenging task particularly for large designs. The primary approach for obtaining maximin Latin hypercube designs is using the algorithms summarized in Table 19.2. These algorithms search for maximin Latin hypercube designs that have uiju_{ij} in (19.1) being a constant. For example, Moon et al. (2011) used uij=0.5u_{ij}=0.5, which corresponds to the midpoint of the interval [(i1)/n,i/n][(i-1)/n,i/n] for i=1,,ni=1,\ldots,n. For detailed descriptions of these algorithms, see the respective references.

Some available implementations of the algorithms in Table 19.2 include the Matlab code provided in Viana et al. (2010), the function maximinLHS in the R package lhs Carnell (2009), and the function lhsdesign in the Matlab statistics toolbox. The function in R uses random uiju_{ij}’s in (19.1) while the function in Matlab allows both random uiju_{ij}’s and uij=0.5u_{ij}=0.5. It should be noted, however, that these designs are approximate maximin Latin hypercube designs. No theoretical method is available to construct exact maximin Latin hypercube designs of flexible run sizes except Tang (1994) and van Dam et al. (2007). These two articles provided methods for constructing exact maximin Latin hypercube designs of certain run sizes and numbers of input variables. Tang (1994) constructed a Latin hypercube based on a single replicate full factorial design (see Chapter 1 and also Wu and Hamada 2011, Chapter 4) and showed that the constructed Latin hypercube has the same rectangular distance as the single replicate full factorial design, where the rectangular distance of a design is given by (19.5) with t=1t=1. van Dam et al. (2007) constructed two-dimensional maximin Latin hypercubes with the distance measures with t=1t=1 and t=t=\infty in (19.4). For the Euclidean distance measure with t=2t=2, van Dam et al. (2007) used the branch-and-bound algorithm to find maximin Latin hypercube designs with n70n\leq 70.

19.2.3 Orthogonal array-based Latin hypercube designs

Tang (1993) proposed orthogonal array-based Latin hypercube designs, also known as U designs, which guarantee multi-dimensional space-filling. Recall the definition of an ss-level orthogonal array (OA) of nn runs, kk factors and strength rr, denoted by OA(n,sk,r){\mbox{OA}}(n,s^{k},r) in Chapter 9. The ss levels are taken to be 1,2,,s1,2,\ldots,s in this chapter. By the definition of orthogonal arrays, a Latin hypercube of nn runs for kk factors is an OA(n,nk,1){\mbox{OA}}(n,n^{k},1).

Table 19.3: An OA(9,34,2){\mbox{OA}}(9,3^{4},2) and a corresponding OA-based Latin hypercube
OA(9,34,2){\mbox{OA}}(9,3^{4},2) 𝑳L
1 1 1 1 -2 -2 -4 -2
1 2 2 3 -4 0 1 2
1 3 3 2 -3 4 2 1
2 1 2 2 -1 -4 -1 -1
2 2 3 1 1 -1 4 -3
2 3 1 3 0 2 -3 4
3 1 3 3 3 -3 3 3
3 2 1 2 2 1 -2 0
3 3 2 1 4 3 0 -4

The construction of OA-based Latin hypercubes in Tang (1993) works as follows. Let 𝑨A be an OA(n,sk,r){\mbox{OA}}(n,s^{k},r). For each column of 𝑨A and m=1,,sm=1,\ldots,s, replace the n/sn/s positions with entry mm by a random permutation of (m1)n/s+1,(m1)n/s+2,,mn/s(m-1)n/s+1,(m-1)n/s+2,\ldots,mn/s. Denote the design after the above replacement procedure by 𝑨\mbox{\boldmath{$A$}}^{\prime}. In our notation, an OA-based Latin hypercube is given by 𝑳=𝑨(n+1)𝑱/2\mbox{\boldmath{$L$}}=\mbox{\boldmath{$A$}}^{\prime}-(n+1)\mbox{\boldmath{$J$}}/2, where 𝑱J is an n×kn\times k matrix of all 1’s. An OA-based Latin hypercube design in the design space [0,1)k[0,1)^{k} can be generated via (19.1). In addition to the one-dimensional uniformity, an OA(n,sk,r){\mbox{OA}}(n,s^{k},r)-based Latin hypercube has the rr-dimensional projection property that when projected onto any rr columns, it has exactly λ=n/sr\lambda=n/s^{r} points in each of the srs^{r} cells 𝒫r\mathcal{P}^{r} where 𝒫={[0,1/s],[1/s,2/s),,[11/s,1)}\mathcal{P}=\{[0,1/s],[1/s,2/s),\ldots,[1-1/s,1)\}. Example 19.2.1 illustrates this feature of an OA(9,34,2){\mbox{OA}}(9,3^{4},2)-based Latin hypercube.

Example 19.2.1.

Table 19.3 displays an OA-based Latin hypercube 𝐋L based on the orthogonal array OA(9,34,2){\mbox{OA}}(9,3^{4},2) in the table. Figure 19.3 depicts the pairwise plot of this Latin hypercube. In each subplot, there is exactly one point in each of nine dot-dash line boxes.

Refer to caption
Figure 19.3: The pairwise plot of an OA-based Latin hypercube design based on the Latin hypercube in Table 19.3 for the four factors x1,,x4x_{1},\ldots,x_{4}

A generalization of OA-based Latin hypercubes using asymmetrical orthogonal arrays (see Chapter 9) can be readily made. For example, Figure 19.4 displays a Latin hypercube design based on an asymmetrical orthogonal array of six runs for two factors with three levels in the first factor and two levels in the second factor. Note that each of the six cells separated by dot-dash lines contains exactly one point. By contrast, in the six-point randomly generated Latin hypercube design displayed in Figure 19.4, two out of six such cells do not contain any point.

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Figure 19.4: Plots of six-point Latin hypercube designs: (a) a Latin hypercube design based on an asymmetrical orthogonal array; (b) a random Latin hypercube design

Orthogonal arrays have been used directly to carry out computer experiments; see, for example, Joseph et al. (2008). Compared with orthogonal arrays, OA-based Latin hypercubes are more favorable for computer experiments. When projected onto lower dimensions, the design points in orthogonal arrays often have replicates. This is undesirable at the early stages of experimentation when relatively few factors are likely to be important.

The construction of OA-based Latin hypercubes depends on the existence of orthogonal arrays. For the existence results of orthogonal arrays, see, for example, Hedayat et al. (1999) and Mukerjee and Wu (2006). A library of orthogonal arrays is freely available on the N.J.A. Sloane website and the MktEx macro using the software SAS Kuhfeld (2009). It should be noted that, for certain given run sizes and numbers of factors, orthogonal arrays of different numbers of levels and different strengths may be available. For instance, an OA(16,45,2){\mbox{OA}}(16,4^{5},2), an OA(16,25,4){\mbox{OA}}(16,2^{5},4) and an OA(16,25,2){\mbox{OA}}(16,2^{5},2) all produce OA-based Latin hypercubes of 16 runs for 5 factors. However, orthogonal arrays with more levels and/or higher strength are preferred because they lead to designs with better projection space-filling properties.

Given an orthogonal array, the construction of Tang (1993) can produce many OA-based Latin hypercubes. There arises the problem of choosing a preferable OA-based Latin hypercube. Leary et al. (2003) presented an algorithm for finding optimal OA-based Latin hypercubes that minimize (19.6) using the Euclidean distance between design points. The optimization was performed via the simulated annealing algorithm Morris and Mitchell (1995) and the columnwise-pairwise algorithm Li and Wu (1997).

Recall the problem of estimating the mean μ\mu in (19.2) of a known function y=f(𝒙)y=f(\mbox{\boldmath{$x$}}) using a design with nn points 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n} in Section 19.2.1. Latin hypercube sampling stratifies all univariate margins simultaneously and thus achieves a variance reduction compared with simple random sampling, as quantified in Theorem 19.2.2. Theorem 19.2.3 below from Tang (1993) shows that a further variance reduction is achieved by OA-based Latin hypercube sampling.

Theorem 19.2.3.

Suppose that ff is continuous on [0,1]k[0,1]^{k}. Let μ^oalhs\hat{\mu}_{oalhs} denote the μ^\hat{\mu} in (19.3) with a randomly selected OA-based Latin hypercube design of nn points. Then we have that

Var(μ^oalhs)=1nVar[f(𝒙)]1nj=1kVar[fj(xj)]1ni<jkVar[fij(xi,xj)]+o(1n),\hbox{Var}(\hat{\mu}_{oalhs})=\frac{1}{n}\hbox{Var}[f(\mbox{\boldmath{$x$}})]-\frac{1}{n}\sum_{j=1}^{k}\hbox{Var}[f_{j}(x_{j})]-\frac{1}{n}\sum_{i<j}^{k}\hbox{Var}[f_{ij}(x_{i},x_{j})]+o(\frac{1}{n}),

where xjx_{j} is the jjth input of 𝐱x, fj(xj)=E[f(𝐱)|xj]μf_{j}(x_{j})=\hbox{E}[f(\mbox{\boldmath{$x$}})|x_{j}]-\mu, and fij(xi,xj)=E[f(𝐱)|xi,xj]μfi(xi)fj(xj)f_{ij}(x_{i},x_{j})=\hbox{E}[f(\mbox{\boldmath{$x$}})|x_{i},x_{j}]-\mu-f_{i}(x_{i})-f_{j}(x_{j}).

To better understand this result, we write

f(𝒙)=μ+j=1kfj(xj)+i<jkfij(xi,xj)+r(𝒙),f(\mbox{\boldmath{$x$}})=\mu+\sum_{j=1}^{k}f_{j}(x_{j})+\sum_{i<j}^{k}f_{ij}(x_{i},x_{j})+r(\mbox{\boldmath{$x$}}),

where the terms on the right side of the equation are uncorrelated with each other. Thus, the variance decomposition of the function ff is

Var[f(𝒙)]=j=1kVar[fj(xj)]+i<jkVar[fij(xi,xj)]+Var[r(𝒙)].\hbox{Var}[f(\mbox{\boldmath{$x$}})]=\sum_{j=1}^{k}\hbox{Var}[f_{j}(x_{j})]+\sum_{i<j}^{k}\hbox{Var}[f_{ij}(x_{i},x_{j})]+\hbox{Var}[r(\mbox{\boldmath{$x$}})].

We see that Latin hypercube sampling achieves a variance reduction by removing the variances of the main effects fj(xj)f_{j}(x_{j}) from Var[f(𝒙)]\hbox{Var}[f(\mbox{\boldmath{$x$}})], and OA-based Latin hypercube sampling further removes the variances of the interactions fij(xi,xj)f_{ij}(x_{i},x_{j}).

We conclude this section by mentioning that randomized orthogonal arrays proposed by Owen (1992) also enjoy good space-filling properties in the low-dimensional projections. Results similar to Theorem 19.2.3 are given in Owen (1992).

19.2.4 Orthogonal and nearly orthogonal Latin hypercube designs

This section discusses the properties and constructions of Latin hypercube designs that have zero or small column-wise correlations in all two-dimensional projections. Such designs are called orthogonal and nearly orthogonal Latin hypercube designs. Orthogonal Latin hypercube designs are directly useful in fitting data using main effects models because they allow uncorrelated estimates of linear main effects. Another rationale of obtaining orthogonal or nearly orthogonal Latin hypercube designs is that they may not be space-filling, but space-filling designs should be orthogonal or nearly orthogonal. Thus we can search for space-filling designs within the class of orthogonal or nearly orthogonal Latin hypercube designs. Other justifications are given in Iman and Conover (1982), Owen (1994), Tang (1998), Joseph and Hung (2008), among others.

Extensive research has been carried out on the construction of orthogonal or nearly orthogonal Latin hypercube designs. Ye (1998) initiated this line of research and constructed orthogonal Latin hypercubes with n=2mn=2^{m} or 2m+12^{m}+1 runs and k=2m2k=2m-2 factors where m2m\geq 2. Ye’s construction was extended by Cioppa and Lucas (2007) to obtain more columns for given run sizes. Steinberg and Lin (2006) constructed orthogonal Latin hypercubes of the run sizes n=22mn=2^{2^{m}} by rotating groups of factors in two-level 22m2^{2^{m}}-run regular fractional factorial designs. This idea was generalized by Pang et al. (2009) who constructed orthogonal Latin hypercubes of p2mp^{2^{m}} runs and up to (p2m1)/(p1)(p^{2^{m}}-1)/(p-1) factors by rotating groups of factors in pp-level p2mp^{2^{m}}-run regular factorial designs, where pp is a prime. Lin (2008) obtained orthogonal Latin hypercube designs of small run sizes (n20n\leq 20) through an algorithm that adds columns sequentially to an existing design. More recently, various methods have been proposed to construct orthogonal Latin hypercubes of more flexible run sizes and with large factor-to-run-size ratios. Here we review constructions in Lin et al. (2009), Sun et al. (2009), and Lin et al. (2010). These methods are general, simple to implement, and cover the results in Table 19.10. For other methods, see Georgiou (2009), Sun et al. (2010), and Yang and Liu (2012).

We first give some notation and background. A vector 𝒂=(a1,,an)\mbox{\boldmath{$a$}}=(a_{1},\ldots,a_{n}) is said to be balanced if its distinct values have equal frequency. For an n1×k1n_{1}\times k_{1} matrix 𝑨A and an n2×k2n_{2}\times k_{2} matrix 𝑩B, their Kronecker product 𝑨𝑩\mbox{\boldmath{$A$}}\otimes\mbox{\boldmath{$B$}} is the (n1n2)×(k1k2)(n_{1}n_{2})\times(k_{1}k_{2}) matrix

𝑨𝑩=[a11𝑩a12𝑩a1k1𝑩a21𝑩a22𝑩a2k1𝑩an11𝑩an12𝑩an1k1𝑩]\mbox{\boldmath{$A$}}\otimes\mbox{\boldmath{$B$}}=\left[\begin{array}[]{cccc}a_{11}\mbox{\boldmath{$B$}}&a_{12}\mbox{\boldmath{$B$}}&\ldots&a_{1k_{1}}\mbox{\boldmath{$B$}}\\ a_{21}\mbox{\boldmath{$B$}}&a_{22}\mbox{\boldmath{$B$}}&\ldots&a_{2k_{1}}\mbox{\boldmath{$B$}}\\ \vdots&\vdots&\ddots&\vdots\\ a_{n_{1}1}\mbox{\boldmath{$B$}}&a_{n_{1}2}\mbox{\boldmath{$B$}}&\ldots&a_{n_{1}k_{1}}\mbox{\boldmath{$B$}}\end{array}\right]

with aij𝑩a_{ij}\mbox{\boldmath{$B$}} itself being an n2×k2n_{2}\times k_{2} matrix. For an n×kn\times k design or matrix 𝑫=(dij)\mbox{\boldmath{$D$}}=(d_{ij}), define its correlation matrix to be a k×kk\times k matrix 𝑹(𝑫)=(rij)\mbox{\boldmath{$R$}}(\mbox{\boldmath{$D$}})=(r_{ij}) with

rij=m=1n(dmid¯i)(dmjd¯j)m(dmid¯i)2m(dmjd¯j)2r_{ij}=\frac{\sum_{m=1}^{n}(d_{mi}-\bar{d}_{i})(d_{mj}-\bar{d}_{j})}{\sqrt{\sum_{m}(d_{mi}-\bar{d}_{i})^{2}\sum_{m}(d_{mj}-\bar{d}_{j})^{2}}} (19.10)

representing the correlation between the iith and jjth columns of 𝑫D, where d¯i=n1m=1ndmi\bar{d}_{i}=n^{-1}\sum_{m=1}^{n}d_{mi} and d¯j=n1m=1ndmj\bar{d}_{j}=n^{-1}\sum_{m=1}^{n}d_{mj}. A design or matrix 𝑫D is column-orthogonal if 𝑹(𝑫)\mbox{\boldmath{$R$}}(\mbox{\boldmath{$D$}}) is an identity matrix. A design or matrix 𝑫=(dij)\mbox{\boldmath{$D$}}=(d_{ij}) is orthogonal if it is balanced and column-orthogonal.

To assess near orthogonality of design 𝑫D, Bingham et al. (2009) introduced two measures, the maximum correlation ρM(𝑫)=maxi<j|rij|\rho_{M}(\mbox{\boldmath{$D$}})=\hbox{max}_{i<j}|r_{ij}| and the average squared correlation ρave2(𝑫)=i<jrij2/[(k(k1)/2]\rho^{2}_{ave}(\mbox{\boldmath{$D$}})=\sum_{i<j}r^{2}_{ij}/[(k(k-1)/2], where rijr_{ij} is defined as in (19.10). Smaller values of ρM(𝑫)\rho_{M}(\mbox{\boldmath{$D$}}) and ρave2(𝑫)\rho^{2}_{ave}(\mbox{\boldmath{$D$}}) imply near orthogonality. Obviously, if ρM(𝑫)=0\rho_{M}(\mbox{\boldmath{$D$}})=0 or ρave2(𝑫)=0\rho^{2}_{ave}(\mbox{\boldmath{$D$}})=0, then an orthogonal design is obtained. For a concise presentation, we use OLH(n,k){\mbox{OLH}}(n,k) to denote an orthogonal Latin hypercube of nn runs for kk factors. Lin et al. (2010) established the following theorem on the existence of orthogonal Latin hypercubes.

Theorem 19.2.4.

There exists an orthogonal Latin hypercube of n4n\geq 4 runs with more than one factor if and only if n4m+2n\neq 4m+2 where mm is an integer.

Theorem 19.2.4 says that a Latin hypercube of run size 2, 3, 6, 10, 14, \ldots cannot be orthogonal. For smaller run sizes, this can be readily verified by exhaustive computer search. When orthogonal Latin hypercubes of certain run sizes exist, we want to construct such designs with as many columns as possible. We review three general construction methods. To generate design points in the region [0,1]k[0,1]^{k} from a Latin hypercube, one can use (19.1) with uij=0.5u_{ij}=0.5, which corresponds to the midpoints of the cells.

A construction method based on an orthogonal array and a small orthogonal Latin hypercube

Lin et al. (2009) constructed a large orthogonal, or nearly orthogonal, Latin hypercube by coupling an orthogonal array of index unity with a small orthogonal, or nearly orthogonal, Latin hypercube. Let 𝑩B be an n×qn\times q Latin hypercube, where as in Section 19.2.1, the levels are (n1)/2,(n3)/2,,(n3)/2,(n1)/2-(n-1)/2,-(n-3)/2,\ldots,(n-3)/2,(n-1)/2. Then the elements in every column of 𝑩B add up to zero while the sum of squares of these elements is n(n21)/12n(n^{2}-1)/12. Thus the correlation matrix whose elements are defined as in (19.10) is

𝑹(𝑩)=[112n(n21)]1𝑩𝑩.\mbox{\boldmath{$R$}}(\mbox{\boldmath{$B$}})=\big{[}\frac{1}{12}n(n^{2}-1)\big{]}^{-1}\mbox{\boldmath{$B$}}^{\prime}\mbox{\boldmath{$B$}}. (19.11)

Let 𝑨A be an orthogonal array OA(n2,n2f,2){\mbox{OA}}(n^{2},n^{2f},2). The construction proposed by Lin et al. (2009) proceeds as follows.

  • Step I: Let bijb_{ij} be the (i,j)(i,j)th element of 𝑩B introduced above. For 1jq1\leq j\leq q, obtain an n2×(2f)n^{2}\times(2f) matrix 𝑨j\mbox{\boldmath{$A$}}_{j} from 𝑨A by replacing the symbols 1,2,,n1,2,\ldots,n in the latter by b1j,b2j,,bnjb_{1j},b_{2j},\ldots,b_{nj} respectively, and then partition 𝑨j\mbox{\boldmath{$A$}}_{j} as 𝑨j\mbox{\boldmath{$A$}}_{j} = [𝑨j1,,𝑨jf\mbox{\boldmath{$A$}}_{j1},\ldots,\mbox{\boldmath{$A$}}_{jf}], where each of 𝑨j1,,𝑨jf\mbox{\boldmath{$A$}}_{j1},\ldots,\mbox{\boldmath{$A$}}_{jf} has two columns.

    Step II: For 1jq1\leq j\leq q, obtain the n2×(2f)n^{2}\times(2f) matrix 𝑳j\mbox{\boldmath{$L$}}_{j} = [𝑨j1𝑽,,𝑨jf𝑽\mbox{\boldmath{$A$}}_{j1}\mbox{\boldmath{$V$}},\ldots,\mbox{\boldmath{$A$}}_{jf}\mbox{\boldmath{$V$}}] , where

    𝑽=[1nn1].{\mbox{\boldmath{$V$}}=\left[\begin{array}[]{rr}1&-n\\ n&1\\ \end{array}\right].}

    Step III: Obtain the matrix 𝑳L = [𝑳1,,𝑳q\mbox{\boldmath{$L$}}_{1},\ldots,\mbox{\boldmath{$L$}}_{q}], of order N×kN\times k, where N=n2N=n^{2} and k=2qfk=2qf.

For q=1q=1, the above construction is equivalent to that in Pang et al. (2009). However, by Theorem 19.2.4, we have q2q\geq 2 when nn is not equal to 3 or 4m+24m+2 for any non-negative integer mm. Thus, the above method provides orthogonal or nearly orthogonal Latin hypercubes with an appreciably larger number of factors as compared to the method in Pang et al. (2009). For example, Pang et al. (2009) obtained OLH(25,6){\mbox{OLH}}(25,6), OLH(49,8){\mbox{OLH}}(49,8), OLH(81,40){\mbox{OLH}}(81,40), OLH(121,12){\mbox{OLH}}(121,12) and OLH(169,14){\mbox{OLH}}(169,14) while the above construction produces OLH(25,12){\mbox{OLH}}(25,12), OLH(49,24){\mbox{OLH}}(49,24), OLH(81,50){\mbox{OLH}}(81,50), OLH(121,84){\mbox{OLH}}(121,84) and OLH(169,84){\mbox{OLH}}(169,84).

Theorem 19.2.5 below shows how the correlation matrix of the large Latin hypercube 𝑳L depends on that of the small Latin hypercube 𝑩B.

Theorem 19.2.5.

For the matrix 𝐋L constructed from 𝐁B in the above steps I, II and III, we have
(i) the matrix 𝐋L is a Latin hypercube, and
(ii) the correlation matrix of 𝐋L is given by

𝑹(𝑳)=𝑹(𝑩)𝑰2f,\mbox{\boldmath{$R$}}(\mbox{\boldmath{$L$}})=\mbox{\boldmath{$R$}}(\mbox{\boldmath{$B$}})\otimes\mbox{\boldmath{$I$}}_{2f},

where 𝐑(𝐁)\mbox{\boldmath{$R$}}(\mbox{\boldmath{$B$}}), given in (19.11), is the correlation matrix of a Latin hypercube 𝐁B, 𝐈2f\mbox{\boldmath{$I$}}_{2f} is the identity matrix of order 2f2f and \otimes denotes Kronecker product.

Corollary 19.2.1.

If 𝐁B is an orthogonal Latin hypercube, then so is 𝐋L. In general, the maximum correlation and average squared correlation of 𝐋L are given by

ρM(𝑳)=ρM(𝑩) and ρave2(𝑳)=q12qf1ρave2(𝑩).\rho_{M}(\mbox{\boldmath{$L$}})=\rho_{M}(\mbox{\boldmath{$B$}})\ \ \hbox{ and }\ \ \rho_{ave}^{2}(\mbox{\boldmath{$L$}})=\frac{q-1}{2qf-1}\rho_{ave}^{2}(\mbox{\boldmath{$B$}}).

Corollary 19.2.1 reveals that the large Latin hypercube 𝑳L inherits the exact or near orthogonality of the small Latin hypercube 𝑩B. As a result, the effort for searching for large orthogonal or nearly orthogonal Latin hypercubes can be focused on finding small orthogonal or nearly orthogonal Latin hypercubes which are easier to obtain via some general efficient robust optimization algorithms such as simulated annealing and genetic algorithms, by minimizing ρave2\rho_{ave}^{2} or ρM\rho_{M}.

Example 19.2.2 below illustrates the actual construction of some orthogonal Latin hypercubes using the method of Lin et al. (2009). Example 19.2.3 is devoted to the construction of a nearly orthogonal Latin hypercube.

Example 19.2.2.

Let nn be a prime or prime power for which an OA(n2,nn+1,2){\mbox{OA}}(n^{2},n^{n+1},2) exists Hedayat et al. (1999). For instance, consider n=5,7,8,9,11n=5,7,8,9,11. Now if we take 𝐁B to be an OLH(5,2){\mbox{OLH}}(5,2), an OLH(7,3){\mbox{OLH}}(7,3), an OLH(8,4){\mbox{OLH}}(8,4), an OLH(9,5){\mbox{OLH}}(9,5), or an OLH(11,7){\mbox{OLH}}(11,7), as displayed in Table 19.4 and take 𝐀A respectively to be an OA(25,56,2){\mbox{OA}}(25,5^{6},2), an OA(49,78,2){\mbox{OA}}(49,7^{8},2), an OA(64,88,2){\mbox{OA}}(64,8^{8},2), an OA(81,910,2){\mbox{OA}}(81,9^{10},2), or an OA(121,1112,2){\mbox{OA}}(121,11^{12},2), then the construction described in this section provides an OLH(25,12){\mbox{OLH}}(25,12), an OLH(49,24){\mbox{OLH}}(49,24), an OLH(64,32){\mbox{OLH}}(64,32), an OLH(81,50){\mbox{OLH}}(81,50), or an OLH(121,84){\mbox{OLH}}(121,84), respectively.

Table 19.4: Orthogonal Latin hypercubes OLH(5,25,2), OLH(7,37,3), OLH(8,48,4), OLH(9,59,5) and OLH(11,711,7)
OLH(5,2){\mbox{OLH}}(5,2) OLH(7,3){\mbox{OLH}}(7,3) OLH(8,4){\mbox{OLH}}(8,4)
1 -2 -3 3 2 0.5 -1.5 3.5 2.5
2 1 -2 0 -3 1.5 0.5 2.5 -3.5
0 0 -1 -2 -1 2.5 -3.5 -1.5 -0.5
-1 2 0 -3 1 3.5 2.5 -0.5 1.5
-2 -1 1 -1 3 -3.5 -2.5 0.5 -1.5
2 1 -2 -2.5 3.5 1.5 0.5
3 2 0 -1.5 -0.5 -2.5 3.5
-0.5 1.5 -3.5 -2.5
OLH(9,5){\mbox{OLH}}(9,5) OLH(11,7){\mbox{OLH}}(11,7)
-4 -2 0 -3 3 -5 -4 -5 -5 -3 0 0
-3 4 2 1 -2 -4 2 -1 3 4 5 4
-2 -3 -4 -1 -3 -3 -2 4 5 -4 -2 -1
-1 3 -2 3 4 -2 3 -3 4 1 -4 -2
0 -4 4 4 0 -1 4 2 -4 3 2 -4
1 2 -1 0 -4 0 -5 5 -2 5 -3 2
2 0 3 -2 -1 1 5 3 -3 -5 -1 5
3 1 1 -4 2 2 -1 1 1 -2 3 -5
4 -1 -3 2 1 3 0 0 -1 0 1 -3
4 1 -4 0 2 -5 1
5 -3 -2 2 -1 4 3
Example 19.2.3.

Through a computer search, Lin et al. (2009) found a nearly orthogonal Latin hypercube with 13 rows and 12 columns, as given in Table 19.5. This Latin hypercube has ρave=0.0222\rho_{ave}=0.0222 and ρM=0.0495\rho_{M}=0.0495. Together with an OA(132,1314,2){\mbox{OA}}(13^{2},13^{14},2), the above procedure provides a nearly orthogonal Latin hypercube of 169 runs and 168 factors with ρave=0.0057\rho_{ave}=0.0057 and ρM=0.0495\rho_{M}=0.0495, by Corollary 19.2.1.

Table 19.5: A nearly orthogonal Latin hypercube with 13 rows and 12 columns
665452213212553534604131424126556011312461262326226365344330154611040653060346333504103550125645216044521562341212636256445233162443531623411464632105455125\begin{array}[]{rrrrrrrrrrrr}-6&-6&-5&-4&-5&-2&2&1&-3&-2&-1&-2\\ -5&5&3&-5&3&4&-6&0&-4&1&-3&-1\\ -4&2&-4&1&2&6&5&-5&6&0&1&1\\ -3&1&2&4&-6&1&-2&6&2&3&2&6\\ -2&-2&6&-3&6&-5&3&4&4&-3&3&0\\ -1&-5&4&6&1&-1&0&-4&0&6&-5&-3\\ 0&6&0&3&-4&-6&-3&-3&3&-5&0&-4\\ 1&0&-3&5&5&0&1&2&-5&-6&-4&5\\ 2&-1&-6&0&4&-4&-5&-2&-1&5&6&2\\ 3&4&1&2&-1&2&6&3&-6&2&5&-6\\ 4&-4&5&-2&-3&3&-1&-6&-2&-4&4&3\\ 5&3&-1&-6&-2&-3&4&-1&1&4&-6&4\\ 6&-3&-2&-1&0&5&-4&5&5&-1&-2&-5\end{array}

Before ending this section, we comment on the projection space-filling property of Latin hypercubes built above using a Latin hypercube 𝑩B and an orthogonal array 𝑨A. Any pair of columns obtained using different columns of 𝑨A retains the two-dimensional projection property of 𝑨A. When projected to those pairs of columns associated with the same column of 𝑨A, the design points form clusters and these clusters are spread out as the corresponding two columns of 𝑩B.

A recursive construction method

Orthogonal Latin hypercubes allow uncorrelated estimates of main effects in a main-effect regression model. Sun et al. (2009) extended the concept of orthogonal Latin hypercubes for second-order polynomial models.

For a design 𝑫D with columns 𝒅1,,𝒅k\mbox{\boldmath{$d$}}_{1},\ldots,\mbox{\boldmath{$d$}}_{k}, let 𝑫~\tilde{\mbox{\boldmath{$D$}}} be the n×[k(k+1)/2]n\times[k(k+1)/2] matrix whose columns consist of all possible products 𝒅i𝒅j\mbox{\boldmath{$d$}}_{i}\odot\mbox{\boldmath{$d$}}_{j}, where \odot denotes the element-wise product of vectors 𝒅i\mbox{\boldmath{$d$}}_{i} and 𝒅j\mbox{\boldmath{$d$}}_{j}, i=1,,ki=1,\ldots,k, j=1,,kj=1,\ldots,k and iji\leq j. Define the correlation matrix between 𝑫D and 𝑫~\tilde{\mbox{\boldmath{$D$}}} to be

𝑹(𝑫,𝑫~)=(r11r12r1qr21r22r2qrk1rk2rkq),\displaystyle\mbox{\boldmath{$R$}}(\mbox{\boldmath{$D$}},\tilde{\mbox{\boldmath{$D$}}})=\left(\begin{array}[]{rrrr}r_{11}&r_{12}&\ldots&r_{1q}\\ r_{21}&r_{22}&\ldots&r_{2q}\\ \vdots&\vdots&\ddots&\vdots\\ r_{k1}&r_{k2}&\ldots&r_{kq}\\ \end{array}\right), (19.16)

where q=k(k+1)/2q=k(k+1)/2 and rijr_{ij} is the correlation between the iith column of 𝑫D and the jjth column of 𝑫~\tilde{\mbox{\boldmath{$D$}}}. A second-order orthogonal Latin hypercube 𝑫D has the properties: (a) the correlation matrix 𝑹(𝑫)\mbox{\boldmath{$R$}}(\mbox{\boldmath{$D$}}) is an identity matrix, and (b) 𝑹(𝑫,𝑫~)\mbox{\boldmath{$R$}}(\mbox{\boldmath{$D$}},\tilde{\mbox{\boldmath{$D$}}}) in (19.16) is a zero matrix.

Sun et al. (2009) proposed the following procedure for constructing second-order orthogonal Latin hypercubes of 2c+1+12^{c+1}+1 runs in 2c2^{c} factors for any integer c1c\geq 1. Throughout this section, let 𝑿\mbox{\boldmath{$X$}}^{*} represent the matrix obtained by switching the signs in the top half of the matrix 𝑿X with an even number of rows.

  • Step I: For c=1c=1, let

    𝑺1=(1111) and 𝑻1=(1221).\mbox{\boldmath{$S$}}_{1}=\left(\begin{array}[]{rr}1&1\\ 1&-1\end{array}\right)\ \mbox{\ and\ }\ \ \mbox{\boldmath{$T$}}_{1}=\left(\begin{array}[]{rr}1&2\\ 2&-1\end{array}\right).

    Step II: For an integer c2c\geq 2, define

    𝑺c=(𝑺c1𝑺c1𝑺c1𝑺c1) and 𝑻c=(𝑻c1(𝑻c1+2c1𝑺c1)𝑻c1+2c1𝑺c1𝑻c1).\mbox{\boldmath{$S$}}_{c}=\left(\begin{array}[]{cc}\mbox{\boldmath{$S$}}_{c-1}&-\mbox{\boldmath{$S$}}^{*}_{c-1}\\ \mbox{\boldmath{$S$}}_{c-1}&\mbox{\boldmath{$S$}}^{*}_{c-1}\end{array}\right)\ \mbox{\ and\ }\ \mbox{\boldmath{$T$}}_{c}=\left(\begin{array}[]{cc}\mbox{\boldmath{$T$}}_{c-1}&-(\mbox{\boldmath{$T$}}^{*}_{c-1}+2^{c-1}\mbox{\boldmath{$S$}}^{*}_{c-1})\\ \mbox{\boldmath{$T$}}_{c-1}+2^{c-1}\mbox{\boldmath{$S$}}_{c-1}&\mbox{\boldmath{$T$}}^{*}_{c-1}\end{array}\right).

    Step III: Obtain a (2c+1+1)×2c(2^{c+1}+1)\times 2^{c} Latin hypercube 𝑳c\mbox{\boldmath{$L$}}_{c} as

    𝑳c=(𝑻c02c𝑻c),\mbox{\boldmath{$L$}}_{c}=\left(\begin{array}[]{r}\mbox{\boldmath{$T$}}_{c}\\ \textbf{0}_{2^{c}}\\ -\mbox{\boldmath{$T$}}_{c}\\ \end{array}\right),

    where 02c\textbf{0}_{2^{c}} denotes a zero row vector of length 2c2^{c}.

Example 19.2.4.

A second-order orthogonal Latin hypercube of 17 runs for 8 factors constructed using the above procedure is given by

(1234567821436587341278564321876556781234658721437856341287654321000000001234567821436587341278564321876556781234658721437856341287654321).{\left(\begin{array}[]{rrrrrrrr}1&2&3&4&5&6&7&8\\[-6.0pt] 2&-1&-4&3&6&-5&-8&7\\[-6.0pt] 3&4&-1&-2&-7&-8&5&6\\[-6.0pt] 4&-3&2&-1&-8&7&-6&5\\[-6.0pt] 5&6&7&8&-1&-2&-3&-4\\[-6.0pt] 6&-5&-8&7&-2&1&4&-3\\[-6.0pt] 7&8&-5&-6&3&4&-1&-2\\[-6.0pt] 8&-7&6&-5&4&-3&2&-1\\[-6.0pt] 0&0&0&0&0&0&0&0\\[-6.0pt] -1&-2&-3&-4&-5&-6&-7&-8\\[-6.0pt] -2&1&4&-3&-6&5&8&-7\\[-6.0pt] -3&-4&1&2&7&8&-5&-6\\[-6.0pt] -4&3&-2&1&8&-7&6&-5\\[-6.0pt] -5&-6&-7&-8&1&2&3&4\\[-6.0pt] -6&5&8&-7&2&-1&-4&3\\[-6.0pt] -7&-8&5&6&-3&-4&1&2\\[-6.0pt] -8&7&-6&5&-4&3&-2&1\\ \end{array}\right).}

Sun et al. (2010) further constructed second-order orthogonal Latin hypercubes of 2c+12^{c+1} runs in 2c2^{c} factors by modifying Step III in the above procedure. In Step III, let 𝑯c=𝑻c𝑺c/2\mbox{\boldmath{$H$}}_{c}=\mbox{\boldmath{$T$}}_{c}-\mbox{\boldmath{$S$}}_{c}/2 and obtain 𝑳c\mbox{\boldmath{$L$}}_{c} as

𝑳c=(𝑯c𝑯c).\mbox{\boldmath{$L$}}_{c}=\left(\begin{array}[]{r}\mbox{\boldmath{$H$}}_{c}\\ -\mbox{\boldmath{$H$}}_{c}\\ \end{array}\right).

Then 𝑳c\mbox{\boldmath{$L$}}_{c} is a second-order orthogonal Latin hypercube of 2c+12^{c+1} runs in 2c2^{c} factors.

A construction method based on small orthogonal designs and small orthogonal Latin hypercubes

This section reviews the construction from Lin et al. (2010) for constructing orthogonal and nearly orthogonal Latin hypercubes. All the proofs can be found in Lin et al. (2010). Let 𝑨=(aij)\mbox{\boldmath{$A$}}=(a_{ij}) be an n1×k1n_{1}\times k_{1} matrix with entries aij=±1a_{ij}=\pm 1, 𝑩=(bij)\mbox{\boldmath{$B$}}=(b_{ij}) be an n2×k2{n_{2}\times k_{2}} Latin hypercube, 𝑬=(eij)\mbox{\boldmath{$E$}}=(e_{ij}) be an n1×k1{n_{1}\times k_{1}} Latin hypercube, and 𝑭=(fij)\mbox{\boldmath{$F$}}=(f_{ij}) be an n2×k2{n_{2}\times k_{2}} matrix with entries dij=±1d_{ij}=\pm 1. Lin et al. (2010) construct designs via

𝑳=𝑨𝑩+n2𝑬𝑭.\mbox{\boldmath{$L$}}=\mbox{\boldmath{$A$}}\otimes\mbox{\boldmath{$B$}}+n_{2}\mbox{\boldmath{$E$}}\otimes\mbox{\boldmath{$F$}}. (19.17)

The resulting design 𝑳L in (19.17) has n=n1n2n=n_{1}n_{2} runs and k=k1k2k=k_{1}k_{2} factors, and becomes an orthogonal Latin hypercube, if certain conditions on 𝑨,𝑩,𝑬,𝑭\mbox{\boldmath{$A$}},\mbox{\boldmath{$B$}},\mbox{\boldmath{$E$}},\mbox{\boldmath{$F$}} are met.

Theorem 19.2.6.

Design 𝐋L in (19.17) is an orthogonal Latin hypercube if
(i) 𝐀A and 𝐅F are column-orthogonal matrices of ±1\pm 1,
(ii) 𝐁B and 𝐄E are orthogonal Latin hypercubes,
(iii) at least one of the two, 𝐀𝐄=0\mbox{\boldmath{$A$}}^{\prime}\mbox{\boldmath{$E$}}=\textbf{0} and 𝐁𝐅=0\mbox{\boldmath{$B$}}^{\prime}\mbox{\boldmath{$F$}}=\textbf{0}, is true, and
(iv) at least one of the following two conditions is true:
(a) 𝐀A and 𝐄E satisfy that for any ii, if p1p_{1} and p2p_{2} are such that ep1i=ep2ie_{p_{1}i}=-e_{p_{2}i}, then ap1i=ap2ia_{p_{1}i}=a_{p_{2}i};
(b) 𝐁B and 𝐅F satisfy that for any jj, if q1q_{1} and q2q_{2} are such that bq1j=bq2jb_{q_{1}j}=-b_{q_{2}j}, then fq1j=fq2jf_{q_{1}j}=f_{q_{2}j}.

Condition (iv) in Theorem 19.2.6 is needed for 𝑳L to be a Latin hypercube. To make 𝑳L orthogonal, conditions (i), (ii) and (iii) are necessary. Choices for 𝑨A and 𝑭F include Hadamard matrices and orthogonal arrays with levels ±1\pm 1 (see Chapter 9). Because of the orthogonality of 𝑨A and 𝑭F, n1n_{1} and n2n_{2} must be equal to two or multiples of four (Dey and Mukerjee 1999, p. 33). Theorem 19.2.6 requires designs 𝑩B and 𝑬E to be orthogonal Latin hypercubes. All known orthogonal Latin hypercubes of run sizes that are two or multiples of four can be used. As a result, Theorem 19.2.6 can be used to construct a vast number of orthogonal Latin hypercubes of n=8kn=8k runs. Example 19.2.5 illustrates the use of Theorem 19.2.6.

Example 19.2.5.

Consider constructing an orthogonal Latin hypercube of 32 runs. Let 𝐀=(1,1)\mbox{\boldmath{$A$}}=(1,1)^{\prime}, 𝐁B be the 16×1216\times 12 orthogonal Latin hypercube in Table 19.6, 𝐄=(1/2,1/2)\mbox{\boldmath{$E$}}=(1/2,-1/2)^{\prime}, and 𝐅F be a matrix obtained by taking any 12 columns from a Hadamard matrix of order 16. By Theorem 19.2.6, 𝐋L in (19.17) with the chosen 𝐀,𝐁,𝐄,𝐅\mbox{\boldmath{$A$}},\mbox{\boldmath{$B$}},\mbox{\boldmath{$E$}},\mbox{\boldmath{$F$}} constitutes a 32×1232\times 12 orthogonal Latin hypercube.

Table 19.6: A 16×1216\times 12 orthogonal Latin hypercube from Steinberg and Lin (2006)
𝑩=12(155937111179315513111371111711313111771113111393155931551311131131317111171177115153951539117711131113395151131315153911313111313113111311313193155117711395159315539515515393951511771171111739515395159315551539711117117711515391559313111315593711117155931559315593)\mbox{\boldmath{$B$}}=\frac{1}{2}\left(\begin{array}[]{rrrrrrrrrrrrrrrr}-15&5&9&-3&7&11&-11&7&-9&3&-15&5\\ -13&1&1&13&-7&-11&11&-7&-1&-13&-13&1\\ -11&7&-7&-11&13&-1&-1&-13&9&-3&15&-5\\ -9&3&-15&5&-13&1&1&13&1&13&13&-1\\ -7&-11&11&-7&11&-7&7&11&5&15&-3&-9\\ -5&-15&3&9&-11&7&-7&-11&13&-1&-1&-13\\ -3&-9&-5&-15&1&13&13&-1&-5&-15&3&9\\ -1&-13&-13&1&-1&-13&-13&1&-13&1&1&13\\ 1&13&13&-1&-9&3&-15&5&11&-7&7&11\\ 3&9&5&15&9&-3&15&-5&3&9&5&15\\ 5&15&-3&-9&-3&-9&-5&-15&-11&7&-7&-11\\ 7&11&-11&7&3&9&5&15&-3&-9&-5&-15\\ 9&-3&15&-5&-5&-15&3&9&-7&-11&11&-7\\ 11&-7&7&11&5&15&-3&-9&-15&5&9&-3\\ 13&-1&-1&-13&-15&5&9&-3&7&11&-11&7\\ 15&-5&-9&3&15&-5&-9&3&15&-5&-9&3\\ \end{array}\right)

When n1=n2n_{1}=n_{2}, a stronger result than Theorem 19.2.6, as given in Theorem 19.2.7, can be established. It provides orthogonal Latin hypercubes with more columns than those in Theorem 19.2.6.

Theorem 19.2.7.

If n1=n2n_{1}=n_{2} and 𝐀A, 𝐁B, 𝐄E, and 𝐅F are chosen according to Theorem 19.2.6, then design (𝐋,𝐔\mbox{\boldmath{$L$}},\mbox{\boldmath{$U$}}) is an orthogonal Latin hypercube with 2k1k22k_{1}k_{2} factors, where 𝐋L is as in Theorem 19.2.6 and 𝐔=n1𝐀𝐁+𝐄𝐅\mbox{\boldmath{$U$}}=-n_{1}\mbox{\boldmath{$A$}}\otimes\mbox{\boldmath{$B$}}+\mbox{\boldmath{$E$}}\otimes\mbox{\boldmath{$F$}}.

Example 19.2.6.

To construct orthogonal Latin hypercubes of 64 runs, let n1=n2=8n_{1}=n_{2}=8 and take

𝑨=𝑭=(11111111111111111111111111111111), and 𝑩=𝑬=12(13753157573175131375315757317513).{\small\mbox{\boldmath{$A$}}=\mbox{\boldmath{$F$}}=\left(\begin{array}[]{rrrr}1&1&1&1\\[-6.0pt] 1&1&-1&-1\\[-6.0pt] 1&-1&1&-1\\[-6.0pt] 1&-1&-1&1\\[-6.0pt] 1&1&1&1\\[-6.0pt] 1&1&-1&-1\\[-6.0pt] 1&-1&1&-1\\[-6.0pt] 1&-1&-1&1\\ \end{array}\right)},\hbox{ and }\ {\small\mbox{\boldmath{$B$}}=\mbox{\boldmath{$E$}}=\frac{1}{2}\left(\begin{array}[]{rrrr}1&-3&7&5\\[-6.0pt] 3&1&5&-7\\[-6.0pt] 5&-7&-3&-1\\[-6.0pt] 7&5&-1&3\\[-6.0pt] -1&3&-7&-5\\[-6.0pt] -3&-1&-5&7\\[-6.0pt] -5&7&3&1\\[-6.0pt] -7&-5&1&-3\\ \end{array}\right)}.

Then design (𝐋,𝐔)(\mbox{\boldmath{$L$}},\mbox{\boldmath{$U$}}) in Theorem 19.2.7 is a 64×3264\times 32 orthogonal Latin hypercube.

Theorem 19.2.8.

Suppose that an OLH(n,k){\mbox{OLH}}(n,k) is available, where nn is a multiple of 4 such that a Hadamard matrix of order nn exists. Then the following orthogonal Latin hypercubes, an OLH(2n,k2n,k), an OLH(4n,2k4n,2k), an OLH(8n,4k8n,4k) and an OLH(16n,8k16n,8k), can all be constructed.

We give a sketch of the proof for Theorem 19.2.8. The proof provides the actual construction of these orthogonal Latin hypercubes. The theorem results from an application of Theorem 19.2.6 and the use of orthogonal designs in Table 19.7. Note that each of the four matrices in Table 19.7 can be written as (𝑿,𝑿)(\mbox{\boldmath{$X$}}^{\prime},-\mbox{\boldmath{$X$}}^{\prime})^{\prime}. From such an 𝑿X, define 𝑺S to be the matrix obtained by choosing xi=1x_{i}=1 for all ii’s. Let 𝑨=(𝑺,𝑺)\mbox{\boldmath{$A$}}=(\mbox{\boldmath{$S$}}^{\prime},\mbox{\boldmath{$S$}}^{\prime})^{\prime}. Further let 𝑬E be an orthogonal Latin hypercube derived from a matrix in Table 19.7 by letting xi=(2i1)/2x_{i}=(2i-1)/2 for i=1,,n/2i=1,\ldots,n/2. Now we choose 𝑩B to be a given OLH(n,k){\mbox{OLH}}(n,k) and 𝑭F be the matrix obtained by taking any kk columns from a Hadamard matrix order nn. Such matrices 𝑨A, 𝑩B, 𝑬E, and 𝑭F meet conditions (i), (ii), (iii) and (iv) in Theorem 19.2.6, from which Theorem 19.2.8 follows.

Table 19.7: Four orthogonal designs
nn
2 44 88 1616
x1x1\begin{array}[]{r}x_{1}\\ -x_{1}\\ \\ \\ \\ \\ \\ \\ \\ \\ \\ \\ \\ \\ \\ \\ \end{array} x1x2x2x1x1x2x2x1\begin{array}[]{rr}x_{1}&x_{2}\\ x_{2}&-x_{1}\\ -x_{1}&-x_{2}\\ -x_{2}&x_{1}\\ &\\ &\\ &\\ &\\ &\\ &\\ &\\ &\\ &\\ &\\ &\\ &\\ \end{array} x1x2x4x3x2x1x3x4x3x4x2x1x4x3x1x2x1x2x4x3x2x1x3x4x3x4x2x1x4x3x1x2\begin{array}[]{rrrr}x_{1}&-x_{2}&x_{4}&x_{3}\\ x_{2}&x_{1}&x_{3}&-x_{4}\\ x_{3}&-x_{4}&-x_{2}&-x_{1}\\ x_{4}&x_{3}&-x_{1}&x_{2}\\ -x_{1}&x_{2}&-x_{4}&-x_{3}\\ -x_{2}&-x_{1}&-x_{3}&x_{4}\\ -x_{3}&x_{4}&x_{2}&x_{1}\\ -x_{4}&-x_{3}&x_{1}&-x_{2}\\ &&&\\ &&&\\ &&&\\ &&&\\ &&&\\ &&&\\ &&&\\ &&&\\ \end{array} x1x2x4x3x8x7x5x6x2x1x3x4x7x8x6x5x3x4x2x1x6x5x7x8x4x3x1x2x5x6x8x7x5x6x8x7x4x3x1x2x6x5x7x8x3x4x2x1x7x8x6x5x2x1x3x4x8x7x5x6x1x2x4x3x1x2x4x3x8x7x5x6x2x1x3x4x7x8x6x5x3x4x2x1x6x5x7x8x4x3x1x2x5x6x8x7x5x6x8x7x4x3x1x2x6x5x7x8x3x4x2x1x7x8x6x5x2x1x3x4x8x7x5x6x1x2x4x3\begin{array}[]{rrrrrrrr}x_{1}&-x_{2}&-x_{4}&-x_{3}&-x_{8}&x_{7}&x_{5}&x_{6}\\ x_{2}&x_{1}&-x_{3}&x_{4}&-x_{7}&-x_{8}&-x_{6}&x_{5}\\ x_{3}&-x_{4}&x_{2}&x_{1}&-x_{6}&-x_{5}&x_{7}&-x_{8}\\ x_{4}&x_{3}&x_{1}&-x_{2}&-x_{5}&x_{6}&-x_{8}&-x_{7}\\ x_{5}&-x_{6}&-x_{8}&x_{7}&x_{4}&x_{3}&-x_{1}&-x_{2}\\ x_{6}&x_{5}&-x_{7}&-x_{8}&x_{3}&-x_{4}&x_{2}&-x_{1}\\ x_{7}&-x_{8}&x_{6}&-x_{5}&x_{2}&-x_{1}&-x_{3}&x_{4}\\ x_{8}&x_{7}&x_{5}&x_{6}&x_{1}&x_{2}&x_{4}&x_{3}\\ -x_{1}&x_{2}&x_{4}&x_{3}&x_{8}&-x_{7}&-x_{5}&-x_{6}\\ -x_{2}&-x_{1}&x_{3}&-x_{4}&x_{7}&x_{8}&x_{6}&-x_{5}\\ -x_{3}&x_{4}&-x_{2}&-x_{1}&x_{6}&x_{5}&-x_{7}&x_{8}\\ -x_{4}&-x_{3}&-x_{1}&x_{2}&x_{5}&-x_{6}&x_{8}&x_{7}\\ -x_{5}&x_{6}&x_{8}&-x_{7}&-x_{4}&-x_{3}&x_{1}&x_{2}\\ -x_{6}&-x_{5}&x_{7}&x_{8}&-x_{3}&x_{4}&-x_{2}&x_{1}\\ -x_{7}&x_{8}&-x_{6}&x_{5}&-x_{2}&x_{1}&x_{3}&-x_{4}\\ -x_{8}&-x_{7}&-x_{5}&-x_{6}&-x_{1}&-x_{2}&-x_{4}&-x_{3}\\ \end{array}

Theorem 19.2.8 is a very powerful result. By repeatedly applying Theorem 19.2.8, one can obtain many infinite series of orthogonal Latin hypercubes. For example, starting with an OLH(12,6){\mbox{OLH}}(12,6), we can obtain an OLH(192,48){\mbox{OLH}}(192,48), which can be used in turn to construct an OLH(768,96){\mbox{OLH}}(768,96) and so on. For another example, an OLH(256,248){\mbox{OLH}}(256,248) in Steinberg and Lin (2006) can be used to construct an OLH(1024,496){\mbox{OLH}}(1024,496), an OLH(4096,1984){\mbox{OLH}}(4096,1984) and so on.

Another result from Lin et al. (2010) shows how the method in (19.17) can be used to construct nearly orthogonal Latin hypercubes.

Theorem 19.2.9.

Suppose that condition (iv) in Theorem 19.2.6 is satisfied so that design 𝐋L in (19.17) is a Latin hypercube. If conditions (i) and (iii) in Theorem 19.2.6 hold, we then have that
(i) ρave2(𝐋)=w1ρave2(𝐁)+w2ρave2(𝐄)\rho_{ave}^{2}(\mbox{\boldmath{$L$}})=w_{1}\rho_{ave}^{2}(\mbox{\boldmath{$B$}})+w_{2}\rho_{ave}^{2}(\mbox{\boldmath{$E$}}), and
(ii) ρM(𝐋)=max{w3ρM(𝐁),w4ρM(𝐄)}\rho_{M}(\mbox{\boldmath{$L$}})=\hbox{max}\{w_{3}\rho_{M}(\mbox{\boldmath{$B$}}),w_{4}\rho_{M}(\mbox{\boldmath{$E$}})\},
where w1w_{1}, w2w_{2}, w3w_{3} and w4w_{4} are given by w1=(k21)(n221)2/[(k1k21)(n21)2]w_{1}=(k_{2}-1)(n_{2}^{2}-1)^{2}/[(k_{1}k_{2}-1)(n^{2}-1)^{2}], w2=n24(k11)(n121)2/[(k1k21)(n21)2]w_{2}=n_{2}^{4}(k_{1}-1)(n_{1}^{2}-1)^{2}/[(k_{1}k_{2}-1)(n^{2}-1)^{2}], w3=(n221)/(n21)w_{3}=(n_{2}^{2}-1)/(n^{2}-1) and w4=n22(n121)/(n21)w_{4}=n_{2}^{2}(n_{1}^{2}-1)/(n^{2}-1).

Theorem 19.2.9 says that if 𝑩B and 𝑬E are nearly orthogonal Latin hypercubes, the resulting Latin hypercube 𝑳L is also nearly orthogonal. An example, illustrating the use of this result, is given below.

Table 19.8: Design matrix of 𝑩0\mbox{\boldmath{$B$}}_{0} in Example 19.2.7
(151513135135315759951315337315111357137331195111513511999351119191511111351157131571771515139513311713513115973913111393131351315991117915119111113711151315739979513931515111311151551533151139171511333159597151191315155111797711313175973151311139511973731115117131371111551371153115511157137159153153131135113151311311971711115511)\left(\begin{array}[]{rrrrrrrrrrrrrrr}-15&15&-13&13&-5&-13&5&3&-1&5&-7&5&-9&-9&5\\ -13&-15&-3&3&7&3&15&-11&13&-5&7&-13&-7&-3&-3\\ -11&-9&-5&-11&-15&13&-5&11&-9&9&9&3&-5&-1&-11\\ -9&-1&9&-15&-11&1&-1&-13&5&-1&-15&7&1&3&15\\ -7&1&-7&7&15&15&-13&9&-5&-13&-3&-1&-1&7&13\\ -5&13&11&-5&9&-7&-3&-9&-13&11&13&-9&-3&13&1\\ -3&-5&13&15&-9&-9&-11&1&7&-9&15&11&9&1&-1\\ -1&-11&3&-7&11&-15&13&15&-7&-3&-9&9&7&9&-5\\ 1&3&-9&-3&-1&-5&-15&-1&11&3&-11&-15&15&5&-15\\ 3&-3&15&11&3&9&1&-7&-15&1&-13&-3&3&-15&-9\\ 5&9&7&-1&5&11&9&13&15&15&5&1&11&-7&9\\ 7&7&-1&-13&13&-1&-7&-5&9&-7&3&15&-13&-11&-13\\ 9&5&-11&-9&-7&-3&7&-3&-11&-15&11&-7&13&-13&7\\ 11&11&5&5&-13&7&11&5&3&-11&-5&-5&-11&15&-7\\ 13&-7&-15&9&1&5&3&-15&-3&13&1&13&5&11&3\\ 15&-13&1&1&-3&-11&-9&7&1&7&-1&-11&-15&-5&11\end{array}\right)
Example 19.2.7.

Let 𝐀=(1,1)\mbox{\boldmath{$A$}}=(1,1)^{\prime} and 𝐄=(1/2,1/2)\mbox{\boldmath{$E$}}=(1/2,-1/2)^{\prime}. Choose a 16×1516\times 15 nearly orthogonal Latin hypercube 𝐁=𝐁0/2\mbox{\boldmath{$B$}}=\mbox{\boldmath{$B$}}_{0}/2 where 𝐁0\mbox{\boldmath{$B$}}_{0} is displayed in Table 19.8, and 𝐁B has ρave2(𝐁)=0.0003\rho_{ave}^{2}(\mbox{\boldmath{$B$}})=0.0003 and ρM(𝐁)=0.0765\rho_{M}(\mbox{\boldmath{$B$}})=0.0765. Taking any 15 columns of a Hadamard matrix of order 16 to be 𝐅F and then applying (19.17), we obtain a Latin hypercube 𝐋L of 32 runs and 15 factors. As ρave2(𝐄)=ρM(𝐄)=0\rho_{ave}^{2}(\mbox{\boldmath{$E$}})=\rho_{M}(\mbox{\boldmath{$E$}})=0, we have ρave2(𝐋)=(n221)2ρave2(𝐁)/(n21)2=0.00002\rho_{ave}^{2}(\mbox{\boldmath{$L$}})=(n_{2}^{2}-1)^{2}\rho_{ave}^{2}(\mbox{\boldmath{$B$}})/(n^{2}-1)^{2}=0.00002 and ρM(𝐋)=(n221)ρM(𝐁)/(n21)=0.0191\rho_{M}(\mbox{\boldmath{$L$}})=(n_{2}^{2}-1)\rho_{M}(\mbox{\boldmath{$B$}})/(n^{2}-1)=0.0191.

Existence of orthogonal Latin hypercubes

A problem, of at least theoretical importance, in the study of orthogonal Latin hypercubes is to determine the maximum number kk^{*} of columns in an orthogonal Latin hypercube of a given run size nn. Theorem 19.2.4 tells us that k=1k^{*}=1 if nn is 3 or n=4m+2n=4m+2 for any non-negative integer mm and k2k^{*}\geq 2 otherwise. Lin et al. (2010) obtained a stronger result.

Theorem 19.2.10.

The maximum number kk^{*} of factors for an orthogonal Latin hypercube of n=16m+jn=16m+j runs has a lower bound given below:
(i) k6k^{*}\geq 6 for all n=16m+jn=16m+j where m1m\geq 1 and j2,6,10,14j\neq 2,6,10,14;
(ii) k7k^{*}\geq 7 for n=16m+11n=16m+11 where m0m\geq 0;
(iii) k12k^{*}\geq 12 for n=16m,16m+1n=16m,16m+1 where m2m\geq 2;
(iv) k24k^{*}\geq 24 for n=32m,32m+1n=32m,32m+1 where m2m\geq 2;
(v) k48k^{*}\geq 48 for n=64m,64m+1n=64m,64m+1 where m2m\geq 2.

The above theorem provides a general lower bound on the maximum number kk^{*} of factors for an orthogonal Latin hypercube of nn runs. We now summarize the results on the best lower bound on the maximum number kk^{*} in an OLH(n,k){\mbox{OLH}}(n,k^{*}) from all existing approaches for n256n\leq 256. Table 19.9 lists the best lower bound on the maximum number kk^{*} in an OLH(n,k){\mbox{OLH}}(n,k^{*}) for n24n\leq 24. These values except the case n=16n=16 were obtained by Lin (2008) through an algorithm. For n=16n=16, Steinberg and Lin (2006) obtained an orthogonal Latin hypercube with 12 columns. Table 19.10 reports the best lower bound on the maximum number kk^{*} in an OLH(n,k){\mbox{OLH}}(n,k^{*}) for 24<n25624<n\leq 256 as well as the corresponding approach for achieving the best lower bound.

Table 19.9: The best lower bound kk on the maximum number kk^{*} of factors in OLH(n,k){\mbox{OLH}}(n,k^{*}) for n24n\leq 24
nn 4 5 7 8 9 11 12 13 15 16 17 19 20 21 23 24
kk 2 2 3 4 5 7 6 6 6 12 6 6 6 6 6 6
Table 19.10: The best lower bound kk on the maximum number kk^{*} of factors in OLH(n,k){\mbox{OLH}}(n,k^{*}) for n>24n>24
nn kk Reference nn kk Reference
25 12 Lin et al. (2009) 144 24 Lin et al. (2010)
32 16 Sun et al. (2009) 145 12 Lin et al. (2010)
33 16 Sun et al. (2009) 160 24 Lin et al. (2010)
48 12 Lin et al. (2010) 161 24 Lin et al. (2010)
49 24 Lin et al. (2009) 169 84 Lin et al. (2009)
64 32 Sun et al. (2009) 176 12 Lin et al. (2010)
65 32 Sun et al. (2009) 177 12 Lin et al. (2010)
80 12 Lin et al. (2010) 192 48 Lin et al. (2010)
81 50 Lin et al. (2009) 193 48 Lin et al. (2010)
96 24 Lin et al. (2010) 208 12 Lin et al. (2010)
97 24 Lin et al. (2010) 209 12 Lin et al. (2010)
112 12 Lin et al. (2010) 224 24 Lin et al. (2010)
113 12 Lin et al. (2010) 225 24 Lin et al. (2010)
121 84 Lin et al. (2009) 240 12 Lin et al. (2010)
128 64 Sun et al. (2009) 241 12 Lin et al. (2010)
129 64 Sun et al. (2009) 256 248 Steinberg and Lin (2006)

19.3 Other Space-filling Designs

Section 19.2 discussed various Latin hypercube designs that are suitable for computer experiments. A Latin hypercube design does not have repeated runs and each of its factors has as many levels as the run size. Bingham et al. (2009) argued that it is absolutely unnecessary to have the same number of levels as the run size in many practical applications. They proposed the use of orthogonal and nearly orthogonal designs for computer experiments, where each factor is allowed to have repeated levels. This is a rich class of orthogonal designs, including two-level orthogonal designs and orthogonal Latin hypercubes as special cases. This section reviews the concept and constructions of orthogonal designs. We also review another class of orthogonal designs provided by Moon et al. (2011). Other classes of space-filling designs that do not fall under Latin hypercube designs are low-discrepancy sequences and uniform designs. Both types of designs originate from the field of numerical analysis and give rise to attractive space-filling designs. We provide a brief account of low-discrepancy sequences and review various measures of uniformity in uniform designs.

19.3.1 Orthogonal designs with many levels

Consider designs of nn runs for kk factors each of ss levels, where 2sn2\leq s\leq n. For convenience, the ss levels are chosen to be centered and equally spaced; one such choice is (s1)/2,(s3)/2,,(s3)/2,(s1)/2-(s-1)/2,-(s-3)/2,\ldots,(s-3)/2,(s-1)/2. Such a design is denoted by D(n,sk){\mbox{D}}(n,s^{k}) and can be represented by an n×kn\times k design matrix 𝑫=(dij)\mbox{\boldmath{$D$}}=(d_{ij}) with entries from the above set of ss levels. A Latin hypercube of nn runs for kk factors is a D(n,sk){\mbox{D}}(n,s^{k}) with n=sn=s.

Let 𝑨=(aij)\mbox{\boldmath{$A$}}=(a_{ij}) be an n1×k1n_{1}\times k_{1} matrix with entries aij=±1a_{ij}=\pm 1 and 𝑫0\mbox{\boldmath{$D$}}_{0} be a D(n2,sk2){\mbox{D}}(n_{2},s^{k_{2}}). Bingham et al. (2009) constructed the (n1n2)×(k1k2)(n_{1}n_{2})\times(k_{1}k_{2}) design

𝑫=𝑨𝑫0.\mbox{\boldmath{$D$}}=\mbox{\boldmath{$A$}}\otimes\mbox{\boldmath{$D$}}_{0}. (19.18)

If 𝑨A is column-orthogonal, then design 𝑫D in (19.18) is orthogonal if and only if 𝑫0\mbox{\boldmath{$D$}}_{0} is orthogonal. This provides a powerful way to construct a rich class of orthogonal designs for computer experiments, as illustrated by Example 19.3.1.

Example 19.3.1.

Let 𝐃0\mbox{\boldmath{$D$}}_{0} be the orthogonal Latin hypercube OLH(16,12){\mbox{OLH}}(16,12) constructed by Steinberg and Lin (2006). The construction method in (19.18) gives a series of orthogonal designs of 16m16m runs for 12m12m factors by letting 𝐀A be a Hadamard matrix of order mm, where mm is an integer such that a Hadamard matrix of order mm exists.

Higher order orthogonality and near orthogonality of 𝑫D in (19.18) were also discussed in Bingham et al. (2009). They considered two generalizations of the method (19.18). Let 𝑫j\mbox{\boldmath{$D$}}_{j} be a D(n2,sk2){\mbox{D}}(n_{2},s^{k_{2}}), for each j=1,,k1j=1,\ldots,k_{1}. One generalization is

𝑫=(aij𝑫j)=[a11𝑫1a12𝑫2a1k1𝑫k1a21𝑫1a22𝑫2a2k1𝑫k1an11𝑫1an12𝑫2an1k1𝑫k1].\mbox{\boldmath{$D$}}=(a_{ij}\mbox{\boldmath{$D$}}_{j})=\left[\begin{array}[]{cccc}a_{11}\mbox{\boldmath{$D$}}_{1}&a_{12}\mbox{\boldmath{$D$}}_{2}&\ldots&a_{1k_{1}}\mbox{\boldmath{$D$}}_{k_{1}}\\ a_{21}\mbox{\boldmath{$D$}}_{1}&a_{22}\mbox{\boldmath{$D$}}_{2}&\ldots&a_{2k_{1}}\mbox{\boldmath{$D$}}_{k_{1}}\\ \vdots&\vdots&\ddots&\vdots\\ a_{n_{1}1}\mbox{\boldmath{$D$}}_{1}&a_{n_{1}2}\mbox{\boldmath{$D$}}_{2}&\ldots&a_{n_{1}k_{1}}\mbox{\boldmath{$D$}}_{k_{1}}\\ \end{array}\right]. (19.19)

The following results study the orthogonality of design 𝑫D in (19.19).

Theorem 19.3.1.

Let 𝐀A be column-orthogonal. We have that
(i) ρM(𝐃)=max{ρM(𝐃1),,ρM(𝐃k1)}\rho_{M}(\mbox{\boldmath{$D$}})=\hbox{max}\{\rho_{M}(\mbox{\boldmath{$D$}}_{1}),\ldots,\rho_{M}(\mbox{\boldmath{$D$}}_{k_{1}})\},
(ii) ρave2(𝐃)=w[ρave2(𝐃1)++ρave2(𝐃k1)]/k1\rho^{2}_{ave}(\mbox{\boldmath{$D$}})=w[\rho^{2}_{ave}(\mbox{\boldmath{$D$}}_{1})+\ldots+\rho^{2}_{ave}(\mbox{\boldmath{$D$}}_{k_{1}})]/k_{1}, where w=(k21)/(k1k21)w=(k_{2}-1)/(k_{1}k_{2}-1), and
(iii) 𝐃D in (19.19) is orthogonal if and only if 𝐃1,,𝐃k1\mbox{\boldmath{$D$}}_{1},\ldots,\mbox{\boldmath{$D$}}_{k_{1}} are all orthogonal.

The generalization (19.19) constructs designs with improved projection properties Bingham et al. (2009). The research on orthogonal designs was further pursued by Georgiou (2011) who proposed an alternative construction method and obtained many new designs.

Another class of orthogonal designs is Gram-Schmidt designs constructed by Moon et al. (2011). A Gram-Schmidt design for nn observations and kk inputs is generated from an n×kn\times k Latin hypercube design 𝑫=(dij)=(𝒅1,,𝒅k)\mbox{\boldmath{$D$}}=(d_{ij})=(\mbox{\boldmath{$d$}}_{1},\ldots,\mbox{\boldmath{$d$}}_{k}) as follows.

    • Step 1:

      Center the jjth column of 𝑫D to have mean zero:

      𝒗j=𝒅ji=1ndij/n,forj=1,,k.\mbox{\boldmath{$v$}}_{j}=\mbox{\boldmath{$d$}}_{j}-\sum_{i=1}^{n}d_{ij}/n,\hbox{for}\ j=1,\ldots,k.
    • Step 2:

      Apply the Gram-Schimidt algorithm to 𝒗1,,𝒗k\mbox{\boldmath{$v$}}_{1},\ldots,\mbox{\boldmath{$v$}}_{k} from Step 1 to form orthogonal columns

      𝒖j={𝒗1,j=1;𝒗ji=1j1𝒖i𝒗j𝒖i2𝒖i,j=2,,k,\mbox{\boldmath{$u$}}_{j}=\left\{\begin{array}[]{ll}\mbox{\boldmath{$v$}}_{1},&j=1;\\ \mbox{\boldmath{$v$}}_{j}-\sum_{i=1}^{j-1}\frac{\mbox{\boldmath{$u$}}_{i}\mbox{\boldmath{$v$}}_{j}}{||\mbox{\boldmath{$u$}}_{i}||^{2}}\mbox{\boldmath{$u$}}_{i},&j=2,\ldots,k,\end{array}\right.

      where 𝒖i||\mbox{\boldmath{$u$}}_{i}|| represents l2l_{2} norm of 𝒖i\mbox{\boldmath{$u$}}_{i}.

    • Step 3:

      Scale 𝒖j\mbox{\boldmath{$u$}}_{j} from Step 2 to the desired range and denote the resulting column by 𝒙j\mbox{\boldmath{$x$}}_{j}. Set 𝑿=(𝒙1,,𝒙k)\mbox{\boldmath{$X$}}=(\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{k}).

Any two columns of design 𝑿X constructed via the three steps above have zero correlation.

19.3.2 Low-discrepancy sequences and uniform designs

Many problems in various fields such as quantum physics and computational finance require calculating definite integrals of a function over a multi-dimensional unit cube. It is very common that the function may be so complicated that the integral cannot be obtained analytically and precisely, which calls for numerical methods of approximating the integral.

Recall the numerical integration problem discussed in Section 19.2.1. The quantity μ^\hat{\mu} in (19.3) is used to approximate μ\mu in (19.2). Respecting the common notations, we use ss to denote the number of factors and  𝝌=[0,1]s\mbox{ \boldmath${\chi}$}=[0,1]^{s} the design region in this section. Let 𝒫=(𝒙1,,𝒙n)\mathcal{P}=(\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n}) be a set of nn points in 𝝌{\chi}. The bound of the integration error is given by Koksma-Hlawka inequality,

|μμ^|V(f)D(𝒫),\Big{|}\mu-\hat{\mu}\Big{|}\leq V(f)D^{*}(\mathcal{P}), (19.20)

where V(f)V(f) is the variation of ff in the sense of Hardy and Krause and D(𝒫)D^{*}(\mathcal{P}) is the star discrepancy of the nn points 𝒫\mathcal{P} Weyl (1916) and described below. Motivated by the fact that the Koksma-Hlawka bound in (19.20) is proportional to the star discrepancy of the points, different methods for generating points in 𝝌{\chi} with as small a star discrepancy as possible have been proposed. Such methods are referred to as quasi-Monte Carlo methods Niederreiter (1992).

For each 𝒙=(x1,,xs)\mbox{\boldmath{$x$}}=(x_{1},\ldots,x_{s}) in 𝝌{\chi}, let J𝒙=[0,𝒙)J_{\mbox{\boldmath{$x$}}}=[0,\mbox{\boldmath{$x$}}) denote the interval [0,x1)××[0,xs)[0,x_{1})\times\cdots\times[0,x_{s}), N(𝒫,J𝒙)N(\mathcal{P},J_{\mbox{\boldmath{$x$}}}) denote the number of points of 𝒫\mathcal{P} falling in J𝒙J_{\mbox{\boldmath{$x$}}}, and Vol(J𝒙)\hbox{Vol}(J_{\mbox{\boldmath{$x$}}}) be the volume of interval J𝒙J_{\mbox{\boldmath{$x$}}}. The star discrepancy D(𝒫)D^{*}(\mathcal{P}) of 𝒫\mathcal{P} is defined by

D(𝒫)=max𝒙 𝝌|N(𝒫,J𝒙)nVol(J𝒙)|.D^{*}(\mathcal{P})=\max_{\mbox{\boldmath{$x$}}\in\mbox{ \boldmath${\chi}$}}\Big{|}\frac{N(\mathcal{P},J_{\mbox{\boldmath{$x$}}})}{n}-\hbox{Vol}(J_{\mbox{\boldmath{$x$}}})\Big{|}. (19.21)

A sequence SS of points in 𝝌{\chi} is called a low-discrepancy sequence if its first nn points have

D(𝒫)=O(n1(logn)s),D^{*}(\mathcal{P})=O(n^{-1}(\hbox{log}\ n)^{s}),

where O()O(\cdot) is big O notation. As a comparison, if the set 𝒫\mathcal{P} is chosen by the Monte Carlo method, that is, 𝒙1,,𝒙n\mbox{\boldmath{$x$}}_{1},\ldots,\mbox{\boldmath{$x$}}_{n} are independent random samples from the uniform distribution, then D(𝒫)=O(n1/2)D^{*}(\mathcal{P})=O(n^{-1/2}), which is considered too slow in many applications Niederreiter (2012).

Construction of low-discrepancy sequences is a very active research area in the study of quasi-Monte Carlo methods. There are many constructions available; examples are the good lattice point method, the good point method, Halton sequences, Faure sequences and (t,s)(t,s)-sequences. For a comprehensive treatment of low-discrepancy sequences, see Niederreiter (1992). Here we provide a brief account of two popular and most widely studied methods, (t,s)(t,s)-sequences and uniform designs.

(t,m,s)(t,m,s)-nets and (t,s)(t,s)-sequences

The definitions of (t,m,s)(t,m,s)-nets and (t,s)(t,s)-sequences require a concept of elementary intervals. An elementary interval in base bb is an interval EE in [0,1)s[0,1)^{s} of the form

E=i=1s[aibdi,ai+1bdi)E=\prod_{i=1}^{s}\Big{[}\frac{a_{i}}{b^{d_{i}}},\frac{a_{i}+1}{b^{d_{i}}}\Big{)} (19.22)

with integers aia_{i} and did_{i} satisfying di0d_{i}\geq 0 and 0ai<bdi0\leq a_{i}<b^{d_{i}}. For i=1,,si=1,\ldots,s, the iith axis of an elementary interval has length bdib^{-d_{i}} and thus an elementary interval has a volume bi=1sdib^{-\sum_{i=1}^{s}d_{i}}.

For integers b2b\geq 2 and 0tm0\leq t\leq m, a (t,m,s)(t,m,s)-net in base bb is a set of bmb^{m} points in [0,1)s[0,1)^{s} such that every elementary interval in base bb of volume btmb^{t-m} contains exactly btb^{t} points. For given values of bb, mm and ss, a smaller value of tt leads to a smaller elementary interval, and thus a set of points with better uniformity. Consequently, a smaller value of tt in (t,m,s)(t,m,s)-nets in base bb is preferred.

An infinite sequence of points {𝒙n}\{\mbox{\boldmath{$x$}}_{n}\} in [0,1)s[0,1)^{s} is a (t,s)(t,s)-sequence in base bb if for all k0k\geq 0 and m>tm>t, the finite sequence 𝒙kbm+1,,𝒙(k+1)bm\mbox{\boldmath{$x$}}_{kb^{m}+1},\ldots,\mbox{\boldmath{$x$}}_{(k+1)b^{m}} forms a (t,m,s)(t,m,s)-net in base bb. Example 19.3.2 illustrates both concepts.

Example 19.3.2.

Consider a (0,2)(0,2)-sequence in base 22. Its first 8 points form a (0,3,2)(0,3,2)-net in base 22 and are displayed in Figure 19.5 with t=0,m=3,s=2t=0,m=3,s=2. There are four types of elementary intervals in base 22 of volume 232^{-3} with (d1,d2)(d_{1},d_{2})’s in (19.22) being (0,3)(0,3), (3,0)(3,0), (1,2)(1,2), and (2,1)(2,1). Figures 19.5(a) - 19.5(d) show a (0,3,2)(0,3,2)-net in base 22 when elementary intervals are given by (d1,d2)=(0,3)(d_{1},d_{2})=(0,3), (d1,d2)=(3,0)(d_{1},d_{2})=(3,0), (d1,d2)=(1,2)(d_{1},d_{2})=(1,2), and (d1,d2)=(2,1)(d_{1},d_{2})=(2,1), respectively. Note that in every elementary interval of the form

[a12d1,(a1+1)2d1)×[a22d2,(a2+1)2d2), 0ai<2di,i=1,2,\Big{[}\frac{a_{1}}{2^{d_{1}}},\frac{(a_{1}+1)}{2^{d_{1}}}\Big{)}\times\Big{[}\frac{a_{2}}{2^{d_{2}}},\frac{(a_{2}+1)}{2^{d_{2}}}\Big{)},\ 0\leq a_{i}<2^{d_{i}},\ i=1,2,

there is exactly one point. The next 8 points in this (0,2)-sequence in base 2 also form a (0,3,2)(0,3,2)-net in base 2. The totality of all 16 points is a (0,4,2)(0,4,2)-net in base 2. Analogous to Figure 19.5, Figure 19.6 exhibits the (0,4,2)(0,4,2)-net in base 2 when elementary intervals are given by all (d1,d2)(d_{1},d_{2})’s that satisfy d1+d2=m=4d_{1}+d_{2}=m=4.

Refer to caption
(a) d1=0,d2=3d_{1}=0,d_{2}=3
Refer to caption
(b) d1=3,d2=0d_{1}=3,d_{2}=0
Refer to caption
(c) d1=1,d2=2d_{1}=1,d_{2}=2
Refer to caption
(d) d1=2,d2=1d_{1}=2,d_{2}=1
Figure 19.5: A (0,3,2)(0,3,2)-net in base 2 seen using four types of elementary intervals
Refer to caption
(a) d1=2,d2=2d_{1}=2,d_{2}=2
Refer to caption
(b) d1=3,d2=1d_{1}=3,d_{2}=1
Refer to caption
(c) d1=1,d2=3d_{1}=1,d_{2}=3
Refer to caption
(d) d1=4,d2=0d_{1}=4,d_{2}=0
Refer to caption
(e) d1=0,d2=4d_{1}=0,d_{2}=4
Figure 19.6: A (0,4,2)(0,4,2)-net in base 2 seen using five types of elementary intervals, the first and second 8 points are represented by \circ and \bullet

A general theory of (t,m,s)(t,m,s)-nets and (t,s)(t,s)-sequences was developed by Niederreiter (1987). Some special cases of (t,s)(t,s)-sequences are as follows. Sobol’ sequences Sobol’ (1967) are (t,s)(t,s)-sequences in base 2. Faure sequences Faure (1982) are (0,s)(0,s)-sequences in base qq where qq is a prime with sqs\leq q. Niederreiter sequences Niederreiter (1987) are (0,s)(0,s) sequences in base qq where qq is a prime or a prime power with sqs\leq q. Niederreiter-Xing sequences Niederreiter and Xing (1996) are (t,s)(t,s)-sequences in base qq for some certain tt where qq is a prime or a prime power with s>qs>q. For constructions of all these sequences, we refer the readers to Niederreiter (2008). Results on existing (t,s)(t,s)-sequences are available in Schürer and Schmid (2010).

Uniform designs

Motivated by the Koksma-Hlawka inequality in (19.20), Fang and Wang Fang (1980); Wang and Fang (1981) introduced uniform designs, and by their definition, a uniform design is a set of design points with the smallest discrepancy among all possible designs of the same run size. One choice of discrepancy is the star discrepancy in (19.21). More generally, one can use the LpL_{p} discrepancy,

Dp(𝒫)=[ 𝝌|N(𝒫,J𝒙)nVol(J𝒙)|p𝑑𝒙]1/p,D_{p}(\mathcal{P})=\Big{[}\int_{\mbox{ \boldmath${\chi}$}}\big{|}\frac{N(\mathcal{P},J_{\mbox{\boldmath{$x$}}})}{n}-\hbox{Vol}(J_{\mbox{\boldmath{$x$}}})\big{|}^{p}d\mbox{\boldmath{$x$}}\Big{]}^{1/p},

where N(𝒫,J𝒙)N(\mathcal{P},J_{\mbox{\boldmath{$x$}}}) and Vol(J𝒙)\hbox{Vol}(J_{\mbox{\boldmath{$x$}}}) are defined as in (19.21). Two special cases of the LpL_{p} discrepancy are the LL_{\infty} discrepancy, which is the star discrepancy, and the L2L_{2} discrepancy. While the LL_{\infty} discrepancy is difficult to compute, the L2L_{2} discrepancy is much easier to evaluate because of a simple formula given by Warnock (1972),

D2(𝒫)=2s21sni=1nl=1s(1xil2)+1n2i=1nj=1nl=1s[1max(xil,xjl)],D_{2}(\mathcal{P})=2^{-s}-\frac{2^{1-s}}{n}\sum_{i=1}^{n}\prod_{l=1}^{s}(1-x_{il}^{2})+\frac{1}{n^{2}}\sum_{i=1}^{n}\sum_{j=1}^{n}\prod_{l=1}^{s}[1-\hbox{max}(x_{il},x_{jl})],

where xilx_{il} is the setting of the llth factor in the iith run, i=1,,ni=1,\ldots,n and l=1,,sl=1,\ldots,s.

The LpL_{p} discrepancy aims to achieve uniformity in the ss-dimensional design space. Designs with the smallest LpL_{p} discrepancy do not necessarily perform well in terms of projection uniformity in low dimensions. Hickernell (1998) proposed three new measures of uniformity, the symmetric L2L_{2} discrepancy (SL2SL_{2}), the centered L2L_{2} discrepancy (CL2CL_{2}), and the modified L2L_{2} discrepancy (ML2ML_{2}). They are all defined through

Dmod(𝒫)=u 𝝌u|N(𝒫u,J𝒙u)nVol(J𝒙u)|2𝑑u,D_{mod}(\mathcal{P})=\sum_{u\neq\emptyset}\int_{\mbox{ \boldmath${\chi}$}_{u}}\Big{|}\frac{N(\mathcal{P}_{u},J_{\mbox{\boldmath{$x$}}_{u}})}{n}-\hbox{Vol}(J_{\mbox{\boldmath{$x$}}_{u}})\Big{|}^{2}du, (19.23)

where \emptyset represents the empty set, uu is a non-empty subset of the set {1,,s}\{1,\ldots,s\}, |u||u| denotes the cardinality of uu,  𝝌u\mbox{ \boldmath${\chi}$}_{u} is the |u||u|-dimensional unit cube involving the coordinates in uu, 𝒫u\mathcal{P}_{u} is the projection of the set of points 𝒫\mathcal{P} on  𝝌u\mbox{ \boldmath${\chi}$}_{u}, J𝒙uJ_{\mbox{\boldmath{$x$}}_{u}} is the projection of J𝒙J_{\mbox{\boldmath{$x$}}} on  𝝌u\mbox{ \boldmath${\chi}$}_{u}, N(𝒫u,J𝒙u)N(\mathcal{P}_{u},J_{\mbox{\boldmath{$x$}}_{u}}) denotes the number of points of 𝒫u\mathcal{P}_{u} falling in J𝒙uJ_{\mbox{\boldmath{$x$}}_{u}}, and Vol(J𝒙u)\hbox{Vol}(J_{\mbox{\boldmath{$x$}}_{u}}) represents the volume of J𝒙uJ_{\mbox{\boldmath{$x$}}_{u}}. The symmetric L2L_{2} discrepancy chooses J𝒙J_{\mbox{\boldmath{$x$}}} such that it is invariant if xilx_{il} is replaced by 1xil1-x_{il}, i=1,,ni=1,\ldots,n and l=1,,sl=1,\ldots,s, and it has the formula

(SL2(𝒫))2=(43)s2ni=1nl=1s(1+2xil2xil2)+2sn2i=1nj=1nl=1s(1|xilxjl|).(SL_{2}(\mathcal{P}))^{2}=(\frac{4}{3})^{s}-\frac{2}{n}\sum_{i=1}^{n}\prod_{l=1}^{s}(1+2x_{il}-2x_{il}^{2})+\frac{2^{s}}{n^{2}}\sum_{i=1}^{n}\sum_{j=1}^{n}\prod_{l=1}^{s}\big{(}1-|x_{il}-x_{jl}|\big{)}.

The centered L2L_{2} discrepancy chooses J𝒙J_{\mbox{\boldmath{$x$}}} such that it is invariant under the reflections of 𝒫\mathcal{P} around any hyperplane with the llth coordinate being 0.5. Let 𝒜s\mathcal{A}^{s} denote the set of 2s2^{s} vertices of the unit cube 𝝌{\chi} and 𝒂=(a1,,as)𝒜s\mbox{\boldmath{$a$}}=(a_{1},\ldots,a_{s})\in\mathcal{A}^{s} be the closest one to 𝒙x. The centered L2L_{2} discrepancy takes J𝒙J_{\mbox{\boldmath{$x$}}} in (19.23) to be

{𝒅=(d1,,ds) 𝝌|min(aj,xj)dj<max(aj,xj),j=1,,s}.\{\mbox{\boldmath{$d$}}=(d_{1},\ldots,d_{s})\in\mbox{ \boldmath${\chi}$}\ |\ \hbox{min}(a_{j},x_{j})\leq d_{j}<\hbox{max}(a_{j},x_{j}),j=1,\ldots,s\}.

The formula for the centered L2L_{2} discrepancy is given by

(CL2(𝒫))2\displaystyle(CL_{2}(\mathcal{P}))^{2} =\displaystyle= (1312)22ni=1nl=1s(1+12|xil0.5|12|xil0.5|2)\displaystyle(\frac{13}{12})^{2}-\frac{2}{n}\sum_{i=1}^{n}\prod_{l=1}^{s}\big{(}1+\frac{1}{2}|x_{il}-0.5|-\frac{1}{2}|x_{il}-0.5|^{2}\big{)}
+1n2i=1nj=1nl=1s(1+12|xil0.5|+12|xjl0.5|12|xilxjl|).\displaystyle+\frac{1}{n^{2}}\sum_{i=1}^{n}\sum_{j=1}^{n}\prod_{l=1}^{s}\big{(}1+\frac{1}{2}|x_{il}-0.5|+\frac{1}{2}|x_{jl}-0.5|-\frac{1}{2}|x_{il}-x_{jl}|\big{)}.

The modified L2L_{2} discrepancy takes J𝒙=[0,𝒙)J_{\mbox{\boldmath{$x$}}}=[\textbf{0},\mbox{\boldmath{$x$}}) and has the formula

(ML2(𝒫))2=(43)s21sni=1nl=1s(3xil2)+1n2i=1nj=1sl=1s[2max(xil,xil)].(ML_{2}(\mathcal{P}))^{2}=(\frac{4}{3})^{s}-\frac{2^{1-s}}{n}\sum_{i=1}^{n}\prod_{l=1}^{s}(3-x_{il}^{2})+\frac{1}{n^{2}}\sum_{i=1}^{n}\sum_{j=1}^{s}\prod_{l=1}^{s}\big{[}2-\hbox{max}(x_{il},x_{il})\big{]}.

For other discrepancy measures such as the wrap-around discrepancy, see Fang et al. (2006).

Finding uniform designs based on a discrepancy criterion is an optimization problem. However, searching uniform designs in the entire unit cube is computationally prohibitive for large designs. Instead, it is convenient to find uniform designs within a class of U-type designs. Suppose that each of the ss factors in an experiment has qq levels, {1,,q}\{1,\ldots,q\}. A U-type design, denoted by U(n;qs)U(n;q^{s}), is an n×sn\times s matrix in which the qq levels in each column appear equally often. Table 19.11 displays a U(6;32)U(6;3^{2}) and a U(6;62)U(6;6^{2}). For q=nq=n, uniform UU-type designs can be constructed by several methods such as the good lattice method, the Latin square method, the expanding orthogonal array method and the cutting method Fang et al. (2006). For general values of qq, optimization algorithms have been considered, such as simulated annealing, genetic algorithm, and threshold accepting Bohachevsky et al. (1986); Holland (1975); Winker and Fang (1997). For more detailed discussions on the theory and applications of uniform designs, see Fang et al. (2000) and Fang and Lin (2003).

Table 19.11: Uniform designs U(6;32)U(6;3^{2}) and U(6;62)U(6;6^{2})
U(6;32)U(6;3^{2}) U(6;62)U(6;6^{2})
112233132132\begin{array}[]{rr}1&1\\ 2&2\\ 3&3\\ 1&3\\ 2&1\\ 3&2\\ \end{array} 132531465264\begin{array}[]{rr}1&3\\ 2&5\\ 3&1\\ 4&6\\ 5&2\\ 6&4\\ \end{array}

19.4 Concluding Remarks

We have provided an expository account of the constructions and properties of space-filling designs for computer experiments. Research in this area remains active and will continue to thrive. Recently, a number of new directions have been pursued. He and Tang (2013) introduced strong orthogonal arrays and associated Latin hypercubes, while Tang et al. (2012) studied uniform fractional factorial designs. Research has also been conducted to take advantage of many available results from other design areas such as factorial design theory, one such work being multi-layer designs proposed by Ba and Joseph (2011). Another important direction is to develop methodology for the design regions in which input variables have dependency or constraints; see Draguljic et al. (2012) and Bowman and Woods (2013) for more details.

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