Design of Computer Experiments

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Transcript of Design of Computer Experiments

Introduction Experimental design Output analysis Conclusions References

Design of Computer Experiments

Christian DehlendorffDTU Informatics

Technical University of Denmark

November 10th 2010

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Introduction Experimental design Output analysis Conclusions References

Outline1 Introduction

IntroductionComputer experimentsCase-study

2 Experimental designIntroductionOptimal designsCrossed designsTop-down design

3 Output analysisKrigingExtension

4 Conclusionscd@imm.dtu.dk

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Introduction Experimental design Output analysis Conclusions References

Introduction

Introduction

The overall topic of this presentation is computer experiments andit consists of two main parts

Design of experimentsAnalysis (Kriging)

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Introduction Experimental design Output analysis Conclusions References

Introduction

Introduction

Design and Analysis of Computer Experiments (DACE)In recent years received increasingly more attentionIdea: Replace physical experimentation with experiments on acomputer model that mimics the physical systemComputer models are used in many areasTime consuming and complex

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Introduction Experimental design Output analysis Conclusions References

Computer experiments

Physical experimentation

Important conceptsRandomizationBlockingReplication

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Introduction Experimental design Output analysis Conclusions References

Computer experiments

Computer experiments

Computer (simulation) experiments are experiments on acomputer code (simulation model)

study physical phenomena using simulationbypass constraints in physical experiments (costs etc.)

Computer experiments are different from physical experimentsno experimental error

or generated artificiallyno blocking neededno randomization needed

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Introduction Experimental design Output analysis Conclusions References

Computer experiments

Computer models

Applications: Hospital units, supermarkets, spread ofinfectious diseases, computational fluid dynamics and manymoreAllow experimentation in areas where physicalexperimentation is impossible, e.g.,

health care applications: patient safety, budget constraints

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Introduction Experimental design Output analysis Conclusions References

Case-study

Case-study

Simulation model for an orthopedic surgical unit at GentofteHospitalSimulates the patients’ route through the surgical unitIncludes the staff and other resources needed at the surgicalunitDiscrete event simulation modelAnimation

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Introduction Experimental design Output analysis Conclusions References

Case-study

Hospital unit model

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Introduction Experimental design Output analysis Conclusions References

Case-study

Hospital unit model

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Introduction Experimental design Output analysis Conclusions References

Case-study

Hospital unit model

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Introduction Experimental design Output analysis Conclusions References

Introduction

Design of Experiments

Design of experimentsChoose values for the input variables (settings)Choose the number of different combinations of input settingsto test (runs)Choose the sequence {x1, . . . , xn}Challenges:

limitation on the length of the sequencemany factorscoverage

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Introduction Experimental design Output analysis Conclusions References

Introduction

Random sampling

Input values x1, . . . , xn are independent identical samples fromU(C s) where

C s is the domain for the s input variables (usually [0, 1]s)U() is the uniform distribution

Example: x1 = [x11, . . . , x1s ] and xij ∼ U(0, 1)

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Introduction Experimental design Output analysis Conclusions References

Introduction

Latin Hypercube Design

Formal design algorithm for s design variables and n runs1 Take s independent permutations πj(1), . . . , πj(n) of the

integers 1, . . . , n, j = 1, . . . , s

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Introduction Experimental design Output analysis Conclusions References

Introduction

Latin Hypercube Design

Formal design algorithm for s design variables and n runs1 Take s independent permutations πj(1), . . . , πj(n) of the

integers 1, . . . , n, j = 1, . . . , s2 Take ns mutually independent random numbers U j

k ∼ U(0, 1)

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Introduction Experimental design Output analysis Conclusions References

Introduction

Latin Hypercube Design

Formal design algorithm for s design variables and n runs1 Take s independent permutations πj(1), . . . , πj(n) of the

integers 1, . . . , n, j = 1, . . . , s2 Take ns mutually independent random numbers U j

k ∼ U(0, 1)

3 Define the setting of the j factor in the kth run:x j

k =πj (k)−U j

kn

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Introduction Experimental design Output analysis Conclusions References

Introduction

Latin Hypercube Design

Formal design algorithm for s design variables and n runs(mid-point method)

1 Take s independent permutations πj(1), . . . , πj(n) of theintegers 1, . . . , n, j = 1, . . . , s

2 Define the setting of the j factor in the kth run:x j

k =πj (k)−0.5

n

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Introduction Experimental design Output analysis Conclusions References

Introduction

LHS - examplesRandom LHS

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Introduction Experimental design Output analysis Conclusions References

Introduction

LHS - examplesMid-point LHS

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Introduction Experimental design Output analysis Conclusions References

Introduction

LHS - examplesBoth

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Introduction Experimental design Output analysis Conclusions References

Optimal designs

Optimal designs

Modification of LHD3

Orthogonal LHD: the columns of the design are orthogonalLHD under minimax criterion: minimize the maximumdistance from any point in the input domain to its closestdesign pointLHD under maximin criterion: maximize the minimumdistance between design pointsand many more (A, D, G, IMSE etc.)

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Introduction Experimental design Output analysis Conclusions References

Optimal designs

Illustration of maximin and minimax

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Introduction Experimental design Output analysis Conclusions References

Optimal designs

Uniform design

A space-filling designIntuition: scatter design points such that they mimic theuniform distributionRobust against model specificationFlexible in terms of runs and levels of the factors

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Introduction Experimental design Output analysis Conclusions References

Optimal designs

Uniform designs

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Introduction Experimental design Output analysis Conclusions References

Optimal designs

Uniform designs

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Introduction Experimental design Output analysis Conclusions References

Crossed designs

Designing simulation experiments with controllable anduncontrollable factors

Experimental design to handle a model having bothControllable factors

controllable in computer model and physical systema setting of the controllable factors is called a whole plot

Uncontrollable factorscontrollable in computer model but not in the physical systemone setting of the uncontrollable factors is called a subplot

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Introduction Experimental design Output analysis Conclusions References

Crossed designs

Crossed designs

The standard method is a crossed design ofa sampling plan for the controllable factorsa sampling plan for the uncontrollable factors

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Introduction Experimental design Output analysis Conclusions References

Crossed designs

Crossed designs

Controllable Environmental settingsetting 1 2 3 4 5

1 xe1 xe2 xe3 xe4 xe52 xe1 xe2 xe3 xe4 xe53 xe1 xe2 xe3 xe4 xe54 xe1 xe2 xe3 xe4 xe55 xe1 xe2 xe3 xe4 xe5

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Introduction Experimental design Output analysis Conclusions References

Crossed designs

Crossed designs

Main problem is the replication of the settings of theuncontrollable factors

The actual subplots are not importantThe coverage of the design space for the uncontrollablefactors may be a problem

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Introduction Experimental design Output analysis Conclusions References

Top-down design

A different methodology

Use different settings of the uncontrollable factors for eachwhole plotFor m whole plots and q uncontrollable factor settings at eachwhole plot N = m × q different settings of the uncontrollablefactors are testedChallenge: How to select the different settings of theuncontrollable factors for each whole plot?

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Bottom-up approach

Initial ideaDefine q areas (or hyper volumes)Construct a space-filling design in each hyper volumeAssign one sample point from each hyper volume to eachwhole plot

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Illustration of bottom-up design

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Bottom-up design

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Uniform subdesignMaximin subdesign

Maximin full design

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Construction of top-down designsTop-down design method1 Construct overall uniform

design (Ub)

2 Split overall design into qsub regions with m settings

3 Use uniform design of size qas center points (Us)

4 Apply exchange algorithm toget well defined regions

5 Assign one setting fromeach sub region to eachwhole-plot

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Construction of top-down designsTop-down design method1 Construct overall uniform

design (Ub)2 Split overall design into q

sub regions with m settings

3 Use uniform design of size qas center points (Us)

4 Apply exchange algorithm toget well defined regions

5 Assign one setting fromeach sub region to eachwhole-plot

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Construction of top-down designsTop-down design method1 Construct overall uniform

design (Ub)2 Split overall design into q

sub regions with m settings3 Use uniform design of size q

as center points (Us)

4 Apply exchange algorithm toget well defined regions

5 Assign one setting fromeach sub region to eachwhole-plot

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Construction of top-down designsTop-down design method1 Construct overall uniform

design (Ub)2 Split overall design into q

sub regions with m settings3 Use uniform design of size q

as center points (Us)4 Apply exchange algorithm to

get well defined regions

5 Assign one setting fromeach sub region to eachwhole-plot

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Construction of top-down designsTop-down design method1 Construct overall uniform

design (Ub)2 Split overall design into q

sub regions with m settings3 Use uniform design of size q

as center points (Us)4 Apply exchange algorithm to

get well defined regions5 Assign one setting from

each sub region to eachwhole-plot

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Exchange algorithm

Exchange the centers for the points xi and xj if

∆ij = [d(xi , c(xi )) + d(xj , c(xj))]− [d(xi , c(xj)) + d(xj , c(xi ))] > 0(1)

where c(xi ) is the location of xi ’s center and d() measures theEuclidean distance.

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Sub designs

Table: Whole plot performance for different numbers of uncontrollablefactors (su) and different numbers of overall number of subplots (N).The whole plot size is kept fixed at k = 10.

su N max-min min-max N max-min min-max2 200 1.95 2.84 400 1.65 3.083 200 2.29 4.21 400 2.01 5.244 200 2.37 3.99 400 2.10 4.815 200 2.75 3.43 400 2.72 3.946 200 2.67 3.14 400 2.66 3.827 200 2.32 2.82 400 2.39 3.308 200 2.21 2.62 400 2.26 2.929 200 2.08 2.39 400 2.01 2.6910 200 1.82 2.08 400 1.97 2.5111 200 1.67 1.83 400 1.73 2.0912 200 1.58 1.71 400 1.58 1.9213 200 1.42 1.54 400 1.46 1.6914 200 1.41 1.53 400 1.41 1.6715 200 1.35 1.44 400 1.37 1.5416 200 1.30 1.38 400 1.29 1.5117 200 1.27 1.34 400 1.27 1.4118 200 1.22 1.27 400 1.24 1.3519 200 1.20 1.24 400 1.21 1.32

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Overall uniformity ensured - good sub design coverage

Benefits of using the top-down constructionOverall uniformity ensuredGood sub design coverage

in the previous example 2-3 times higher uniformity criteria(smaller is better) compared to a uniform design of same size

Better understanding of changes in the uncontrollable factorsm times as many subplots as the crossed design

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Example

Two designsCrossed designTop-down design

Analyzed with generalized additive models

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Introduction Experimental design Output analysis Conclusions References

Top-down design

16 controllable factors settings and 10 uncontrollable factorsettings

Table: Controllable factors for simulation experiment. Currentcorresponds to the current setting at the surgical unit

Factor Low High CurrentAnesthesiologists (A) 2 3 2Porters (B) 3 4 3Recovery beds (C) 6 8 6Operating days (D) 5 4 5

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Example: Crossed vs. top-down design

Top-down design

Recovery bed occupancy(% increase)

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Introduction Experimental design Output analysis Conclusions References

Top-down design

Example: Crossed vs. top-down design

Top-down design

Recovery bed occupancy(% increase)

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Recovery bed occupancy(% increase)

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utes

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utes

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Recovery bed occupancy(% increase)

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8 Recovery beds

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Recovery bed occupancy(% increase)

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utes

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utes

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utes

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Introduction Experimental design Output analysis Conclusions References

Kriging

Kriging

Interpolation techniqueOriginates from geo-statisticsHeavily used in the analysis of simulation and computerexperiments for deterministic outputCan fit complex functions

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Introduction Experimental design Output analysis Conclusions References

Kriging

Basics of Kriging

Approximate deterministic function y(x) with

Y (x) = f (x)β + Z (x) (2)

where Z (x) is a random field with correlation function

R(x1, x2) = exp(−

s∑l=1

θl (x l1 − x l

2)2)

(3)

R() is the central part of the interpolator

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Introduction Experimental design Output analysis Conclusions References

Kriging

Kriging basics

β = (FT R(θ)−1F)−1FT R(θ)−1y (4)

σ2 =1

n − p (y− Fβ)T R(θ)−1(y− Fβ) (5)

θ = argminθ

[(n − p) log σ2 + log(|R(θ)|)

](6)

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Introduction Experimental design Output analysis Conclusions References

Kriging

Kriging basics

Kriging predictor

y(x) = f(x)T β + r(x)T R(θ)−1(y− Fβ) (7)

with

MSE (y(x)) = σ2[1−QT(FTR−1F)−1Q− r(x)TR−1r(x)] (8)

Q = FTR−1r(x)− f(x)

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Introduction Experimental design Output analysis Conclusions References

Kriging

Kriging example

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Introduction Experimental design Output analysis Conclusions References

Extension

Extension

Consider the following simulation model

where x are qualitative factors and u are quantitative factorsm settings of the qualitative factors (stratas)q settings of the quantitative factors in each strata

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Introduction Experimental design Output analysis Conclusions References

Extension

Models

Consider each strata separatelym models based on q observations each

Include all observations in a combined modelone model based on m × q observationschallenge: how should the correlation between observationsfrom different stratas be handled

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Introduction Experimental design Output analysis Conclusions References

Extension

Correlation structure

The jth strata is run at q different settings of the quantitativefactors

uj1, . . . ,ujq j = 1, . . . ,m (9)

and the corresponding model output is

yj1, . . . , yjq j = 1, . . . ,m (10)

These observations are assumed correlated by

R(ujk ,ulm) = exp(−

s∑i=1

θl (uljk − ui

lm)2)

(11)

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Introduction Experimental design Output analysis Conclusions References

Extension

Correlation structure

For observations from different stratasWe expect R(uij ,uik) ≥ R(uij ,ui ′k) (same quantitative factorsettings)We assume that the quantitative factors behave similarly indifferent stratasR(uij ,ui ′k) = cii ′ exp

(−

s∑l=1

θl (ulij − ul

i ′l )2)

0 ≤ cii′ ≤ 1

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Introduction Experimental design Output analysis Conclusions References

Extension

Correlation structure

Two ways of choosing cii ′ considered1 Sample mean and standard deviation for each strata

cii′ = exp(−θµ(µi − µi′)

2 − θσ(log(σi )− log(σi′))2)

2 2-stage approachCorrelation parameters from m Kriging model fitted for eachstratacii′ = exp

(−∑s

l=1 θs+l (θli − θl

i′)2)

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Introduction Experimental design Output analysis Conclusions References

Extension

Correlation structure

Mean and varianceU =

[U M

](12)

where

M =

µ1 log(σ1)µ2 log(σ2)...

...µm log(σm)

⊗ 1q×1 (13)

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Introduction Experimental design Output analysis Conclusions References

Extension

Correlation structure

2-stage approachU =

[U C

](12)

whereC = C⊗ 1q×1 (13)

and

C =

θ11 · · · θ1s... . . . ...θm1 · · · θms

(14)

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Introduction Experimental design Output analysis Conclusions References

Extension

Case-study

We consider the hospital unit and two cases24 factorial design for the qualitative factors with 10quantitative factor settings each (top-down design)20 qualitative factor settings (predicted to have short CVaRwaiting times) with 20 quantitative factor settings each(top-down design)

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Introduction Experimental design Output analysis Conclusions References

Extension

Case-study

Three reference modelscii ′ = I(i = i ′) + I(i 6= i ′)θc

Hung et al. (HRM): cii ′ = exp(−

dx∑l=1

θxl I(x li 6= x l

i ′)

)Zhou et al. (ZQZ): hypersphere parameterization of thecorrelation between observations from different stratas

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Introduction Experimental design Output analysis Conclusions References

Extension

Zhou et al.

T = LLT is the penalty matrix and L is given as

Lrs =

1 r = s = 1cos(θr ,s) s = 1 (r > 1)

sin(θr ,1) · · · sin(θr ,s−1) cos(θr ,s) s = 2, . . . , r − 1 (r > 1)

sin(θr ,1) · · · sin(θr ,r−2) sin(θr ,r−1) r = s (r > 1)

(15)where Lrs is the (rs)th element of L and θr ,s ∈ [0, π].

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Extension

Zhou et al.

With 3 different settings of the qualitative factors

T3 =

1 0 0l21 l22 0l31 l32 l33

1 l21 l310 l22 l320 0 l33

(l21, l22) = (cos(θ21), sin(θ21))

(l31, l32, l33) = (cos(θ31), sin(θ31) cos(θ32), sin(θ31) sin(θ32))

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Introduction Experimental design Output analysis Conclusions References

Extension

Case-study

Table: Performance measured in MSPE

Model Correlation structure Example 1 Example 2

Kriging

θc 16.72 1.78g(µi , σi ) 9.71 2.002-stage 9.04 1.68HRM 11.93 1.83ZQZ 9.54 1.75

GAM 12.08 1.27

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Introduction Experimental design Output analysis Conclusions References

Conclusion

Widely applicable methodThe top-down design is an efficient design for handlingsimulation models with controllable and uncontrollable factorsKriging can be extended to more general types of computermodels

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Introduction Experimental design Output analysis Conclusions References

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uncontrollable factors for applications in health care. Journal of Royal Statistical Society: Series C, 60(1),2011. DOI: 10.1111/j.1467-9876.2010.00724.x.

[2] Christian Dehlendorff, Murat Kulahci, Søren Merser, and Klaus Kaae Andersen. Conditional value at risk as ameasure for waiting time in simulations of hospital units. Quality Technology and Quantitative Management,7(3):321–336, 2010. ISSN 1684-3703.

[3] Kai-Tai Fang, Runze Li, and Agus Sudjianto. Design and Modeling for Computer Experiments. Chapman &Hall/CRC, 2006.

[4] Ying Hung, V. Roshan Joseph, and Shreyes N. Melkote. Design and analysis of computer experiments withbranching and nested factors. Technometrics, 51(4):354–365, 2009.

[5] Jack P.C. Kleijnen. Kriging metamodeling in simulation: A review. European Journal of OperationalResearch, 192(3):707–716, 2009. ISSN 03772217.

[6] Jack P.C. Kleijnen. Design and Analysis of Simulation Experiments. Springer, 2008.[7] S.N. Lophaven, H.B. Nielsen, and J. Søndergaard. Dace - a matlab kriging toolbox version 2.0. Technical

Report IMM-REP-2002-12, Informatics and Mathematical Modelling, Technical University of Denmark, 2002.http://www.imm.dtu.dk/~hbn/publ/TR0212.ps.

[8] S.N. Lophaven, H.B. Nielsen, and J. Søndergaard. Aspects of the matlab toolbox dace. Technical ReportIMM-REP-2002-13, Informatics and Mathematical Modelling, Technical University of Denmark, 2002.http://www.imm.dtu.dk/~hbn/publ/TR0213.ps.

[9] Hong Qin and Kai-Tai Fang. Discrete discrepancy in factorial designs. Metrika, 60(1):59–72, 2004. ISSN00261335.

[10] Qiang Zhou, Peter Z.G. Qian, and Shiyu Zhou. A simple approach to emulation for computer models withqualitative and quantitative factors. Working paper: http://www.stat.wisc.edu/~zhiguang/qpqq2.pdf,2010.

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