1 Introduction
Realworld optimization problems typically involve multiple objectives. This is particularly true in the design of engineering systems, where multiple performance outcomes are balanced against budgetary constraints. Among the complexities of optimizing over multiple objectives is the effect of uncertainties in the problem. Design is guided by models known to be imperfect, systems are built using materials with uncertainty regarding their properties, variations occur in the construction of designed systems, and so on. These imperfections, uncertainties and errors cause uncertainty also in the solution to a design problem.
In traditional engineering design, one designs a system after choosing a material with appropriate properties for the project from a database of known materials. As a result, the design of the system is constrained by the initial material selection. By coupling material discovery and engineering system design, we can combine these two traditionally separate processes under the umbrella of a unified multiple objective optimization problem.
In this paper, we cast the engineering design problem in the framework of computer model calibration. In traditional calibration, one aligns computer model output to observations of a real system by estimating unknown parameters in the model. Here, we instead align the computer model to performance and cost targets by finding design variables that optimize the model output with respect to those targets.
Our proposed methodology uses the Bayesian framework first established as a means for computer model calibration by Kennedy and O’Hagan (2001). This area is furthered by Higdon et al. (2004), who undertake model calibration with quantified uncertainty. The approach of Higdon et al. (2004) is further refined and exemplified by Williams et al. (2006). Loeppky et al. (2006) offer a maximumlikelihoodbased alternative to the Bayesian approach advocated by Kennedy and O’Hagan, intending thereby to improve the identifiability of the calibration parameters in the face of model discrepancy. Bayarri et al. (2007) extend the approach of Kennedy and O’Hagan, allowing for simultaneous validation and calibration of a computer model. Bayarri et al. (2007) apply this methodology to functional data using a hierarchical framework for the coefficients of a wavelet representation. Similarly, Paulo et al. (2012) apply the approach of Bayarri et al. (2007) to computer models with multivariate output. Brynjarsdóttir and O’Hagan (2014) demonstrate the importance of strong priors on the model discrepancy term when undertaking calibration.
Common to those approaches is a conception of calibration as using real observations to get a posterior distribution on unknown parameters
so that the posterior predictive distribution of the model approximates reality. By contrast, our proposed methodology uses artificial observations (representing design targets) to obtain a posterior distribution on design variables
so that the posterior predictive distribution approaches those targets.We apply our proposed methodology both to a proofofconcept example and to finding material design settings to optimize performance and cost for a wind turbine blade of fixed outer geometry. The blade is to be constructed using a composite material, the properties of which are dependent upon design variables under our control. Our material design goal is to reduce the cost per square meter of the composite, the angle of twist (in radians) of the blade when under load, and the deflection (in meters) of the blade tip when under load.
2 Calibration for design
2.1 Gaussian process emulators for calibration
In this work, when an emulator is needed we use Gaussian process (GP) emulators. As a multivariate Gaussian random variable is characterized by a mean vector and covariance matrix, a GP is characterized by a mean and covariance functions
and , where is the domain of the process. For points , is the GP mean at , and is the covariance between the values of the GP at and . The distribution of the GP at any finite number of points is multivariate normal with mean vector and covariance matrix determined by and. In principle, model calibration need not rely on emulators; one can complete a Bayesian analysis via Markov chain Monte Carlo
(MCMC; Gelfand and Smith, 1990) by running the model at each iteration of the chain (see e.g. Hemez and Atamturktur, 2011). In Section 3 we assume fastrunning computer code for the simulated example, but computer models are often too computationally expensive to allow such expenditure (Van Buren et al., 2013; Van Buren et al., 2014). Instead, a computationally tractable emulator can be trained using a sample of the computer model output.GPs are popular prior distributions on computer model output for three reasons. Firstly, their use does not require detailed foreknowledge of the model function’s parametric form. Secondly, GPs easily interpolate the computer model output, which is attractive when the model is deterministic and hence free of measurement error. This is the usual case, although some attention
(e.g., Pratola and Chkrebtii, 2018)has focused on calibrating stochastic computer models. Thirdly, GPs facilitate uncertainty quantification through the variance of the posterior GP. This section provides brief background on GPs and their use in regression broadly, and in computer model calibration specifically.
The use of GPs as a computationally efficient predictor of computer code given observations of code output is advocated by Sacks et al. (1989) and explored at length by Santner et al. (2003). Since computer code is typically deterministic, these applications differ from the focus of O’Hagan (1978) in that the updated GP interpolates the computer output. Kennedy and O’Hagan (2001) use GPs for computer model calibration. Kennedy et al. (2006) showcase this use of GP emulators for uncertainty and sensitivity analyses. Bastos and O’Hagan (2009) describe numerical and graphical diagnostic techniques for assessing when a GP emulator is successful, as well as likely causes of poor diagnostic results. Though most work on GP emulation uses stationary covariance functions and quantitative inputs, Gramacy and Lee (2008) use treed partitioning for a nonstationary computer model, and Qian et al. (2008) explore methods that include both quantitative and qualitative inputs.
Whether or not an emulator is used, one may consider a computer model to be of the form , where comprise all model inputs. The vectors and denote respectively the inputs to be calibrated and the control inputs, which are all other model inputs that are known and/or under the researchers’ control. Thus, the model is
(1) 
where is the response at control inputs , is the model discrepancy (the systematic bias of the model) and is meanzero error, often assumed to be i.i.d. Gaussian.
To use an emulator, suppose we have inputs scaled to the unit hypercube and completed model runs for Define the GP prior for as having mean function , where is a constant, and set the covariance function in terms of the marginal precision and a product power exponential correlation:
(2) 
where each describes the strength of the GP’s dependence on one of the elements of the input vectors and , and
determines the smoothness of the GP. The model is completed by specifying priors for the hyperparameters
and for , though in practice these are often set to predetermined values.2.2 Design to target outcomes
Call design targets treated as observations in the design procedure we propose below “target outcomes”, and call that procedure, which uses a Bayesian model calibration framework with target outcomes in place of real observations, “calibration to target outcomes” (CTO). Thus target outcomes are a sort of artificial data, and the calibration procedure is carried out as if these artificial data had been observed in reality. As in traditional calibration, in which the result is a distribution on the calibrated parameter to approximate the observed data, in CTO the result is a distribution on the design parameter which induces the model to approximate the performance and cost targets.
The tools of model calibration as based on the work of Kennedy and O’Hagan (2001) retain their advantages under our proposed methodology. Most centrally, calibrating to target outcomes produces not merely a point estimate , but rather a posterior distribution of reflective of remaining uncertainty about the optimal value of . Such uncertainty may come from parameter uncertainty (uncertainty about the values of model inputs other than the design variables), model form uncertainty (uncertainty about how closely the code approximates reality), and what traditional calibration would consider observation error. Of course, targets are not observations, so the concept of observation error does not cleanly transfer. However, a similar uncertainty would be over which specific target values best reflect one’s design goals. The Bayesian model calibration framework allows for quantification of all of these uncertainties. Furthermore, by the use of informative priors on the model discrepancy and observation error, the identifiability concerns of the KennedyO’Hagan approach can be mitigated (Bayarri et al., 2007; Tuo and Wu, 2016).
Target outcomes should aim only a little beyond the feasible region; only as far as required to ensure the targets are at least as ambitious as any feasible optimum. This is because, firstly, target outcomes that are too farfetched may cause the procedure to be computationally unstable due to underflow and roundoff error, since any value of within its support will have extremely low likelihood. Secondly, increasing the distance of the target outcomes from the optimal region reduces the identifiability of that region. This is the same effect as the general case when observation error variance is much larger than a parameter’s prior variance; i.e., the posterior is much more strongly determined by the prior than by the likelihood, resulting in limited Bayesian learning about quantities of interest.
It is common to plug in the MLEs of the GP covariance hyperparameters and in (2) instead of including them in a full Bayesian analysis (Kennedy and O’Hagan, 2001; Santner et al., 2003; Qian et al., 2008; Paulo et al., 2012). In our proposed methodology, that is not merely a convenience, but rather is essential to avoid training an emulator using the target outcomes, which do not arise from the model (see Liu et al., 2009, on the dangers that arise here). We use values found by maximizing the log likelihood of the available simulation runs with respect to and . We set the GP to have constant mean , which works well when (as here) the GP is not used for extrapolation (Bayarri et al., 2007). We set , which assumes that the model output is infinitely differentiable.
We similarly model the discrepancy term as a meanzero GP, with covariance function This is included to capture systematic discrepancy, not between the model and the true system (since we here assume our model is uniformly valid), but between target outcomes and the feasible design space. We use priors where for . Details of the prior for are discussed below. As with the covariance function of , we set .
Denote completed runs of the simulator , target outcomes , and . Then is multivariate normal with mean 0 and covariance , a matrix with entry equal to serves as “observation error” of our own target outcomes, since typically one can at best identify a small target region within which the choice of any particular point as a target outcome would be arbitrary. Thus, , where is the Kronecker delta and is chosen to reflect the desired tolerance, such that targets within of each other are considered roughly equivalent. In our applications, we set
(with target outcomes standardized to have mean zero and standard deviation 1).
also serves to add a nugget to the covariance matrix produced by . This improves the conditioning of the covariance matrix, and the addition of such a nugget can furthermore improve the fit of the GP discrepancy (Gramacy and Lee, 2012). Setting a uniform prior on the design variables , the joint posterior density under the model is(3) 
Markov chain Monte Carlo methods are used to explore the posterior distribution.
To successfully locate the optimal design region, one must either place an informative prior on the marginal precision of the discrepancy , or else specify outright. Otherwise, the optimal region of the design variable space will suffer from poor identifiability, so that the posterior distribution will not be concentrated within the optimal region. This longstanding concern was raised in the discussion of Kennedy and O’Hagan (2001), as well as by Bayarri et al. (2007), Tuo and Wu (2015), and Plumlee (2017). How informative one’s prior on will be depends upon how much one knows about the feasible design space prior to undertaking CTO. For instance, if in a univariate case it is known with some confidence that the true optimum is nearly constant as a function of the other model inputs, and that it occurs in the interval , then a constant target outcome of could be used with an informative prior tailored to this prior knowledge of the approximate resulting discrepancy.
Where the prior on cannot be chosen to be accurate (due to insufficient prior knowledge) one should overestimate the precision. Otherwise, underestimation of may lead to poor identifiability of the optimal design region by granting the model too much flexibility in systematically deviating from the targets. However, if is too highly overestimated, MCMC may become trapped in a local mode, leading to convergence problems. In short, while the proposed methodology is forgiving of overestimation of , the identifiability of the optimal design region(s) is best served by supplying as informative of a prior as possible.
When one lacks the prior knowledge necessary to select target outcomes near the feasible design space and an accurate prior for , one option is a “preliminary round” of CTO to estimate the system’s Pareto front, i.e., the set of points in the design space that are Pareto optimal. A point is Pareto optimal if and only if, in order to improve any one of its elements, some other element must be made worse off. In a system in which there is a tradeoff between cost and performance, for example, which region of the Pareto front is most desirable will depend upon budgetary constraints. As an example of preliminary CTO, consider again the univariate case, supposing now that we know only that the optimal output is approximately constant somewhere in the range . One can perform CTO with constant target outcome but with a prior on that deliberately exploits the identifiability problems of the KennedyO’Hagan framework in order to explore large regions of the parameter space – say, exponential with rate 0.1. The resulting posterior distribution will have greater density in the optimal region(s) than would a uniform sampling, but it will likely not center in the optimal region, instead covering a larger area of the design space. The posterior predictive distribution samples can be filtered to retain only their Pareto front, thereby estimating the true Pareto front in the vicinity of the target outcome. This estimate allows one to select a new set of target outcomes that is known to lie near the design space, along with an accurate, informative prior on . Performing CTO with these new targets and prior will result in a posterior distribution that concentrates on the optimal region, and the resulting posterior predictive distribution will allow one to estimate optimal output with quantified uncertainty. The full CTO process, including preliminary Pareto front estimation, is given in Algorithm 1.
Algorithm 1: Full CTO procedure including preliminary estimation of Pareto front  

1.  Set target outcomes out of the feasible design space and a vague prior on . 
2.  Use MCMC to sample and thereby the posterior predictive distribution. 
3.  Filter the predictions to retain only their Pareto optimal values . 
4.  Select new target outcomes using as an estimate of the model’s Pareto front. 
5.  Set a strong (or degenerate) prior on with mean the distance from to . 
6.  Use MCMC to draw from . 
Figure 1 illustrates the benefits of preliminary CTO.
Suppose that, prior to undertaking CTO, we know only that the model outputs are positive. Then is a natural choice as a target outcome. However, firstly, the feasible design space is distant from , so that much of the design space is roughly as close to as is the optimum, thus leading to poor identifiability of the optimal region. Secondly, the optimal region determined by the choice of is arbitrary. The point closest to is unique in the Pareto front solely in being nearest to the origin, and that choice of target outcome was itself driven merely by our ignorance of the feasible design space. Thirdly, since we don’t know the range of the feasible design space, we are not able to set an informative prior for . By contrast, suppose now that preliminary CTO has supplied us a rough estimate of the Pareto front, empowering us to choose a different target outcome – for example, targets a point of diminishing returns in allowing to increase further in exchange for a reduced . Such a new choice target outcome would answer all three of the above problems. Note also that when an emulator is used, preliminary CTO can use the same model observations as the subsequent CTO to train the emulator. So preliminary CTO does not add to the budget of model runs, and is thus a computationally cheap supplement to CTO.
3 Simulated Example
To illustrate our proposed procedure, consider the following problem of minimizing a function with trivariate output. Let be the inputs, with scalar control input and design variables . We seek optimal settings for . Model outputs are , , and We assume prior knowledge only that the outputs are positive. Figure 2 displays the (normalized) outputs as functions of and at .
Assuming an easily evaluated model (so that an emulator is not needed), we have for target outcome , where is the output, is the discrepancy between the optimal region and the target outcome, and is the tolerance.
We initially set the target outcomes to , constant as a function of . We estimated the Pareto front via preliminary CTO with to estimate its distance from the target outcome. Rescaling so that each output is replaced with , the distance from the Pareto front to is 16 units. This is large compared to the size of the design space, at roughly four times its diameter. To improve identifiability of the optimal region, we updated the target outcome to lie along the line connecting the original target outcome to the nearest point of the estimated Pareto front, but now closer to the latter. We chose a distance of one unit away, as this is the standard deviation of each model output. We thereby approach the estimated Pareto front while remaining confident that the new target outcome outperforms the true Pareto front, since , where is the nearest point of the estimated Pareto front and is the cdf of the tolerance . We then set for subsequent CTO, as a degenerate prior informed by the estimated distance of the new target outcome from the Pareto front. For comparison, we also performed CTO directly, without preliminary CTO. To do so, we used our original target outcome with a Gamma(10,10) prior deliberately overestimating . Figure 3
shows the resulting posteriors. The marginals in each case show substantial Bayesian learning compared to the prior (uniform) distribution of the design variables. CTO successfully maps the contours of the optimal region in each case, peaking near the true optimum. The benefits of preliminary CTO appear in the greater spread of the posterior distribution from direct CTO. The marginals are much more sharply peaked after preliminary CTO, with much lighter tails. This example illustrates that CTO can be used directly with little foreknowledge of a system’s Pareto front, but that greater identifiability of the optimal region can be achieved using preliminary CTO.
4 Application to Turbine Blade Material Design
In this section we use CTO to design a material for use in a wind turbine blade. The goal is to wed the typically separate tasks of material selection and material design, designing a composite to optimize performance in a blade. Our model uses ANSYS finite element analysis software (ANSYS, Inc., 2017). We assume the model accurately represents reality.
Two performance measures for blades are tip deflection and twist angle. A goal of engineering design is to keep these measures and material cost low. The blade is a composite of a given matrix and filler. In a composite, the matrix holds the filler together; e.g., concrete, in which a filler of loose stones combines with a cement matrix. Given a matrix and filler, the material properties (and thus blade performance and cost) depend on the thickness of the shear web in the blade and on the volume fraction, or ratio of filler to matrix. Temperature also affects the composite’s properties and hence its performance. The model inputs are a triplet , where is the temperature of the turbine (in kelvin), is the volume fraction, and is the thickness (in mm). The model output is a triplet , where is tip deflection (in meters), is twist (in radians), and is cost per square meter (USD) of the material. The turbine is expected to operate over temperatures 230K330K, which serves as the input domain. See the Supplementary Material to this article for details of the turbine blade model and its implementation in ANSYS.
The finite element simulator is too computationally expensive to be suitable for direct use in an MCMC routine. We employed a GP emulator in the manner of Williams et al. (2006). For this purpose, we drew 500 (trivariate) observations from the finite element simulator according to a Latin hypercube sampling design (McKay et al., 1979) based on plausible ranges for the three inputs as identified by subject matter experts: . We took the computer output to follow a GP with mean 0 and product power exponential covariance function as given in (2
). Since the model output is trivariate, we use two binary dummy variables
to convert the model to univariate output with five inputs, in order to employ a univariate GP emulator. The hyperparameters are estimated via maximum likelihood using only the finite element model output. We used fmincon() (Matlab, 2017) to maximize (with ) over the joint (sixdimensional) support of . The result is that, following the form of Equation (2) with , , and , we have and , where .All model inputs were rescaled to [0,1]. All model outputs were standardized so that each of the three responses has mean 0 and standard deviation 1. The full joint posterior density of the design variables and discrepancy function hyperparameters is given in Equation (3), using the MLEs given above. Initial target outcomes were set to on the original scale, constant as a function of temperature, on an evenlyspaced grid of temperature values over the range [230K, 330K]. We carried out preliminary CTO with an Exp(5) prior on to estimate the Pareto front and update the target outcomes to lie close to the Pareto front. For this purpose, 2,000 realizations were drawn via MetropolisHastingswithinGibbs MCMC (Metropolis et al., 1953; Hastings, 1970; Geman and Geman, 1984) in each of three chains (with random starts), of which the first 1,000 were discarded as burnin. During the burnin period, the covariances of the proposal distributions were periodically adjusted for optimal acceptance rates of around for the multivariate and (Roberts et al., 1997) and for the scalar (Gelman et al., 2013, p. 296) using the sample covariance of the preceding draws. Convergence of the three chains was verified visually and by the GelmanRubin statistic (; Gelman and Rubin, 1992).
As expected for preliminary CTO, the posterior distribution of was quite diffuse. We used the GP emulator to predict the model output for each realization of . Figure 4 displays the estimated Pareto front after filtering the posterior predictions. Though the design space is threedimensional, the Pareto front appears to be a roughly coplanar curve describing a tradeoff between cost and deflection/twist. A distinct point of maximum curvature appears in the Pareto front. This seems to be a point of diminishing returns in the tradeoff between performance and cost, and thus we selected this point as the target for design.
To do so, we set the point as the target outcome, constant as a function of temperature. Based on the estimated Pareto front, the target outcome is approximately 0.2 units away on the standardized scale. Therefore, we set
In the subsequent CTO, we employed the same MCMC approach as in the preliminary round, except was now fixed. The posterior distribution of appears in Figure 5 as contours of highest density regions. The contrast of the posterior distribution with the prior, which is uniform over the area shown in the figure, indicates that strong Bayesian learning has occurred.
The prior and posterior predictive distributions of the model outputs appear in Figure 6, where the prior predictive distributions are based on a uniform sampling of the model inputs.
Each marginal posterior density peaks sharply near the target outcome. The mean output under the prior is , and under the posterior it is . Though the mean performance outcomes are approximately the same under the posterior and the prior, mean cost per square meter and the uncertainty of the outcomes are dramatically lower. If one prefers to prioritize gains in performance over cost, this can be accomplished by selecting target outcomes that reflect those priorities.
The use of CTO in the wind turbine design illustrates how preliminary CTO may be used, not merely to improve the identifiability of a predetermined optimal region as in Section 3, but rather to identify a desirable region of the design space and select target outcomes that design to that region. The use of CTO in this case also demonstrates the value of obtaining a posterior distribution on the design variables, rather than just a point estimate. For example, Figure 5 shows not just that a reasonable point estimate of the optimal is at (0.58, 10.2mm), but also that if the volume fraction is lowered to 0.4 it is important to simultaneously raise the thickness to 14mm. More generally, CTO delivers an indication of the range of values that achieve results near the target, which is potentially useful when one’s goal is to set tolerances (rather than a specific value) for .
5 Conclusion
We have described how the computer model calibration framework of Kennedy and O’Hagan (2001) can be adapted for engineering design. Calibration to target outcomes undertakes design by “calibrating” a model not to field observations, but rather to artificial data representing performance and cost targets. The procedure optionally includes a computationally cheap preliminary step that provides a rough estimate of the Pareto front, which may be used to select target outcomes that promote strong Bayesian learning. The resulting posterior predictive distribution approximates the target outcomes, so that the posterior distribution of constitutes a distribution on optimal design settings. Repeated applications of this methodology could allow one to construct a thorough estimate of the Pareto front of the system with quantified uncertainties by selecting target outcomes that explore different portions of the Pareto front. Unlike other methods of Bayesian optimization (a review of which is provided by Shahriari et al. 2016), CTO does not require the ability to evaluate model output adaptively. Instead, it can rely on a batch of observations gathered prior to (and independently of) the design process. We described the implementation of this approach in an MCMC routine along with considerations to accommodate computational instability. The use of this methodology is illustrated in the case of material design for a wind turbine blade. By expropriating established tools of model calibration, CTO offers a method of optimization which is sensitive to, and quantifies, all sources of uncertainty.
The methodology as described here treats the computer model as universally valid over the domain of the design variables. Future work in this area will include the use of a second discrepancy term capturing model bias. Other possible extensions of our proposed methodology include its application to socalled “stateaware calibration” (Atamturktur and Brown, 2015; Stevens et al., 2018; Brown and Atamturktur, 2018), which would allow the optimal region of the design variables to vary as a function of the control inputs.
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