Gaussian Process Emulators for Computer Experiments with Inequality Constraints


Physical phenomena are observed in many fields (science and engineering) and are often studied by time-consuming computer codes. These codes are analyzed with statistical models, often called emulators. In many situations, the physical system (computer model output) may be known to satisfy inequality constraints with respect to some or all input variables. The aim is to build a model capable of incorporating both data interpolation and inequality constraints into a Gaussian process emulator. By using a functional decomposition, a finite-dimensional approximation of Gaussian processes such that all conditional simulations satisfy the inequality constraints in the entire domain is proposed. To show the performance of the proposed model, some conditional simulations with inequality constraints such as boundedness, monotonicity or convexity conditions in one and two dimensions are given. A simulation study to investigate the efficiency of the method in terms of prediction is included.

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The authors would like to thank the Associate Editor and the two anonymous referees for their helpful comments. Part of this work has been conducted within the frame of the ReDice Consortium, gathering industrial (CEA, EDF, IFPEN, IRSN, Renault) and academic (École des Mines de Saint-Étienne, INRIA, and the University of Bern) partners around advanced methods for Computer Experiments. The authors also thank Olivier Roustant (ENSM-SE), Laurence Grammont (ICJ, Lyon1) and Yann Richet (IRSN) for helpful discussions as well as the participants of the UCM2014 conference and GRF-Sim2014 workshop.

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Correspondence to Hassan Maatouk.

Appendix: Proofs of Propositions

Appendix: Proofs of Propositions


(Proofs of Propositions 1 and 2) Let \(Y^N\) be defined as in (6) (respectively, in 8). Since \(Y(u_j), \ j=0,\ldots ,N\) are Gaussian variables, then \(Y^N\) is a GP with dimension equal to \(N+1\) and covariance function

$$\begin{aligned} {\mathrm {Cov}}\left( Y^N(x),Y^N(x')\right)= & {} \sum _{i,j=0}^N{\mathrm {Cov}}\left( Y(u_i),Y(u_j)\right) h_i(x)h_j(x')\\= & {} \sum _{i,j=0}^NK(u_i,u_j)h_i(x)h_j(x'). \end{aligned}$$

The derivative of a GP is also a GP, respectively. For all \(x,x'\in [0,1]\),

$$\begin{aligned} K_N(x,x')= & {} {\mathrm {Cov}}\left( Y^N(x),Y^N(x')\right) ={\mathrm {Var}}\left( Y(0)\right) +\sum _{i=0}^N\frac{\partial K}{\partial x}(u_i,0)\phi _i(x)\\&+\sum _{j=0}^N\frac{\partial K}{\partial x'}(0,u_j)\phi _j(x)+\sum _{i,j=0}^N\frac{\partial ^2 K}{\partial x\partial x'}(u_i,u_j)\phi _i(x)\phi _j(x'). \end{aligned}$$

To prove the pathwise convergence of \(Y^N\) to Y, write more explicitly, for any \(\omega \in \varOmega \)

$$\begin{aligned} Y^N(x;\omega )=\sum _{j=0}^NY(u_j;\omega )h_j(x). \end{aligned}$$

Hence, the sample paths of the approximating process \(Y^N\) are piecewise linear approximations of the sample paths of the original process Y. From \(h_j\ge 0\) and \(\sum _{j=0}^Nh_j(x)=1\), for all \(x\in [0,1]\),

$$\begin{aligned} \left| Y^N(x;\omega )-Y(x;\omega )\right|= & {} \left| \sum _{j=0}^N(Y(u_j;\omega )-Y(x;\omega )h_j(x)\right| \nonumber \\\le & {} \sum _{j=0}^N \sup _{|x-x'|\le \varDelta _N}\left| Y(x';\omega )-Y(x;\omega )\right| h_j(x)\nonumber \\= & {} \sup _{|x-x'|\le \varDelta _N}\left| Y(x';\omega )-Y(x;\omega )\right| . \end{aligned}$$

By uniformly continuity of sample paths of the process Y on the compact interval [0, 1], this last inequality (13) shows that

$$\begin{aligned} \sup _{x\in [0,1]}\left| Y^N(x;\omega )-Y(x;\omega )\right| \underset{N\rightarrow +\infty }{\longrightarrow }0, \end{aligned}$$

with probability one. Let us write, respectively, that for any \(\omega \in \varOmega \)

$$\begin{aligned} Y^N(x;\omega )=Y(0;\omega )+\int _0^x\left( \sum _{j=0}^NY'(u_j;\omega )h_j(t)\right) {\hbox {d}}t. \end{aligned}$$

From Proposition 1, \(\sum _{j=0}^NY'(u_j;\omega )h_j(x)\) converges uniformly pathwise to \(Y'(x;\omega )\) since the realizations of the process are almost surely continuously differentiable. One can conclude that \(Y^N\) converges uniformly to Y for almost all \(\omega \in \varOmega \).

The last property done by the fact that \(Y^N\) is a piecewise linear approximation and

$$\begin{aligned} Y^N(u_i)=\sum \limits _{j=0}^NY(u_j)h_j(u_i)=\sum \limits _{j=0}^NY(u_j)\delta _{ij}=Y(u_i)\in [a,b], \end{aligned}$$

\(i=0,\ldots ,N\), (respectively, the fact that the basis functions are non-decreasing and

$$\begin{aligned} 0\le \left( Y^N\right) '(u_i)=\sum _{j=0}^NY'(u_j)h_j(u_i)=Y'(u_j), \end{aligned}$$

\(i=0,\ldots ,N\)). \(\square \)

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Maatouk, H., Bay, X. Gaussian Process Emulators for Computer Experiments with Inequality Constraints. Math Geosci 49, 557–582 (2017).

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  • Gaussian process emulator
  • Inequality constraints
  • Finite-dimensional approximation
  • Uncertainty quantification
  • Design and modeling of computer experiments