arXiv subjects

Annie S. Booth

Publications and source records attributed to Annie S. Booth.

12 recordsLinked to original sources

arXiv2026

Actively Learning Joint Contours of Multiple Computer Experiments

Contour location---the process of sequentially training a surrogate model to identify the design inputs that result in a pre-specified response value from a single computer experiment---is a well-studied active learning problem. Here, we tackle a related but distinct problem: identifying the input configuration that returns pre-specified values of multiple computer experiments simultaneously. Motivated by computer experiments of the rotational torques acting upon a vehicle in flight, we aim to identify stable flight conditions that result in zero torque forces. We propose a ``joint contour location'' (jCL) scheme that strikes a strategic balance between exploring the multiple response surfaces while exploiting learning of the intersecting contours. Rather than working exploration and exploitation into a single acquisition function, we devise two distinct acquisition schemes with a decision rule to choose between the two, which also provides a natural stopping criterion if no solution is present. We employ traditional Gaussian processes (GPs), multitask GPs, and deep GPs, but our jCL procedure is applicable to any surrogate that can provide posterior predictive distributions. Our jCL designs significantly outperform existing (single response) CL strategies, optimization-based alternatives, and previous strategies for targeting joint contours, enabling us to efficiently locate the optimal configurations for our motivating computer experiments.

stat.ME↗

arXiv2026

Gradient-enhancement and Gradient Predictions for Deep Gaussian Process Modeling of Expensive Computer Experiments

Deep Gaussian processes (DGPs) are popular surrogate models for complex nonstationary computer experiments. DGPs use one or more latent Gaussian processes (GPs) to warp the input space into a plausibly stationary regime, then use typical GP regression on the warped domain. While this composition of GPs is conceptually straightforward, the functional nature of the multi-dimensional latent warping makes Bayesian posterior inference challenging. Traditional GPs with smooth kernels are naturally suited for the integration of gradient information, but the integration of gradients within a DGP presents new challenges and has yet to be explored. We propose a novel and comprehensive Bayesian framework for DGPs with gradients that facilitates both gradient-enhancement and gradient posterior predictive distributions. Our focus is on surrogate modeling of expensive, deterministic, and nonstationary computer experiments. Gradient-enhancement is most impactful when data is limited, and gradient predictions are most useful for downstream surrogate modeling tasks like optimization and active learning. We benchmark both contributions (gradient-enhanced DGPs and DGP gradient predictions), separately and together, on a variety of nonstationary test functions as well as real quantum mechanics computer experiments that simulate molecular energy and forces as a function of atomic position. On nonstationary surfaces, our gradient-enhanced DGPs outperform gradient-enhanced GPs and non-enhanced DGPs, and our DGP gradient predictions are more effective than GP gradient predictions. We provide open-source software in the "deepgp" package on CRAN, with optional Vecchia approximation to circumvent cubic computational bottlenecks.

stat.ME↗

arXiv2026

Revisiting Penalized Likelihood Estimation for Deterministic Computer Experiments

Gaussian processes (GPs) are popular as nonlinear regression models for expensive computer simulations, yet GP performance relies heavily on estimation of unknown covariance parameters. Maximum likelihood estimation (MLE) is common, but it can be plagued by numerical issues in small data settings. The addition of a nugget may help but is not a cure-all. Penalized likelihood methods may improve upon traditional MLE, but their success depends on tuning parameter selection. We introduce a new cross-validation (CV) metric called ``decorrelated prediction error'' (DPE), within the penalized likelihood framework for GPs. Inspired by the Mahalanobis distance, DPE provides more consistent and reliable tuning parameter selection than traditional metrics like prediction error, particularly for $K$-fold CV. Our proposed metric performs comparably to standard MLE when penalization is unnecessary and outperforms traditional tuning parameter selection metrics in scenarios where regularization is beneficial, especially under the one-standard error rule.

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arXiv2026

Bayesian Deep Gaussian Processes for Correlated Functional Data: A Case Study in Cosmological Matter Power Spectra

Understanding the structure of our universe and the distribution of matter is an area of active research. As cosmological surveys grow in complexity, the development of emulators to efficiently and effectively predict matter power spectra is essential. We are particularly motivated by the Mira-Titan Universe simulation suite that, for a specified cosmological parameterization (termed a "cosmology"), provides multiple response curves of various fidelities, including correlated functional realizations. Our objective is two-fold. First, we estimate the underlying matter power spectra, with appropriate uncertainty quantification (UQ), from all of the provided curves. To this end, we propose a novel Bayesian deep Gaussian process (DGP) hierarchical model which synthesizes all the simulation information to estimate the underlying matter power spectra while providing effective UQ. Our model extends previous work on Bayesian DGPs from scalar responses to correlated functional outputs. Second, we leverage our predicted power spectra from various cosmologies in order to accurately predict the entire matter power spectra for an unobserved cosmology. For this task, we use basis function representations of the functional spectra to train a separate Gaussian process emulator. Our method performs well in synthetic exercises and against the benchmark cosmological emulator (Cosmic Emu).

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arXiv2026

Surrogate-Guided Adaptive Importance Sampling for Failure Probability Estimation

We consider the sample efficient estimation of failure probabilities from expensive oracle evaluations of a limit state function via importance sampling (IS). In contrast to conventional ``two stage'' approaches, which first train a surrogate model for the limit state and then construct an IS proposal to estimate failure probability using separate oracle evaluations, we propose a \emph{single stage} approach where a Gaussian process surrogate and a surrogate for the optimal (zero-variance) IS density are trained from shared evaluations of the oracle, making better use of a limited budget. With such an approach, small failure probabilities can be learned with relatively few oracle evaluations. We propose \emph{kernel density estimation adaptive importance sampling} (\texttt{KDE-AIS}), which combines Gaussian process surrogates with kernel density estimation to adaptively construct the IS proposal density, leading to sample efficient estimation of failure probabilities. We show that \texttt{KDE-AIS} density asymptotically converges to the optimal zero-variance IS density in total variation. Empirically, \texttt{KDE-AIS} enables accurate and sample efficient estimation of failure probabilities compared to the state of the art, including previous work on Gaussian process based adaptive importance sampling.

stat.CO↗

arXiv2025

Two-stage Design for Failure Probability Estimation with Gaussian Process Surrogates

We tackle the problem of quantifying failure probabilities for expensive deterministic computer experiments with stochastic inputs under a fixed budget. The computational cost of the computer simulation prohibits direct Monte Carlo (MC) and necessitates a surrogate model, which may facilitate either a "surrogate MC" estimator or a surrogate-informed importance sampling estimator. We embrace the former, finding importance sampling too variable when budgets are limited, and propose a novel design strategy to effectively train a surrogate for the purpose of failure probability estimation. Existing works exhaust the entire evaluation budget on active learning through sequential contour location (CL), attempting to balance exploration with exploitation of the failure contour throughout the design, but we find exhaustive CL to be suboptimal. Instead we propose a novel two-stage surrogate design. In Stage 1, we conduct sequential CL to locate the failure contour. In Stage 2, once surrogate learning has saturated, we use a solely exploitative strategy -- allocating the remaining evaluation budget to MC samples with the highest classification entropy to ensure they are classified correctly. We propose a stopping criterion to determine the transition between stages without any tuning. Our two-stage design outperforms alternatives, including exhaustive CL and surrogate-informed importance sampling, on a variety of benchmark exercises. With these tools, we are able to effectively estimate small failure probabilities with only hundreds of simulator evaluations, showcasing functionality with both shallow and deep Gaussian process surrogates, and deploying our method on a simulation of fluid flow around an airfoil.

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arXiv2025

Monotonic warpings for additive and deep Gaussian processes

Gaussian processes (GPs) are canonical as surrogates for computer experiments because they enjoy a degree of analytic tractability. But that breaks when the response surface is constrained, say to be monotonic. Here, we provide a mono-GP construction for a single input that is highly efficient even though the calculations are non-analytic. Key ingredients include transformation of a reference process and elliptical slice sampling. We then show how mono-GP may be deployed effectively in two ways. One is additive, extending monotonicity to more inputs; the other is as a prior on injective latent warping variables in a deep Gaussian process for (non-monotonic, multi-input) non-stationary surrogate modeling. We provide illustrative and benchmarking examples throughout, showing that our methods yield improved performance over the state-of-the-art on examples from those two classes of problems.

stat.CO↗

arXiv2025

Modernizing full posterior inference for surrogate modeling of categorical-output simulation experiments

Gaussian processes (GPs) are powerful tools for nonlinear classification in which latent GPs are combined with link functions. But GPs do not scale well to large training data. This is compounded for classification where the latent GPs require Markov chain Monte Carlo integration. Consequently, fully Bayesian, sampling-based approaches had been largely abandoned. Instead, maximization-based alternatives, such as Laplace/variational inference (VI) combined with low rank approximations, are preferred. Though feasible for large training data sets, such schemes sacrifice uncertainty quantification and modeling fidelity, two aspects that are important to our work on surrogate modeling of computer simulation experiments. Here we are motivated by a large scale simulation of binary black hole (BBH) formation. We propose an alternative GP classification framework which uses elliptical slice sampling for Bayesian posterior integration and Vecchia approximation for computational thrift. We demonstrate superiority over VI-based alternatives for BBH simulations and other benchmark classification problems. We then extend our setup to warped inputs for "deep" nonstationary classification.

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arXiv2024

Voronoi Candidates for Bayesian Optimization

Bayesian optimization (BO) offers an elegant approach for efficiently optimizing black-box functions. However, acquisition criteria demand their own challenging inner-optimization, which can induce significant overhead. Many practical BO methods, particularly in high dimension, eschew a formal, continuous optimization of the acquisition function and instead search discretely over a finite set of space-filling candidates. Here, we propose to use candidates which lie on the boundary of the Voronoi tessellation of the current design points, so they are equidistant to two or more of them. We discuss strategies for efficient implementation by directly sampling the Voronoi boundary without explicitly generating the tessellation, thus accommodating large designs in high dimension. On a battery of test problems optimized via Gaussian processes with expected improvement, our proposed approach significantly improves the execution time of a multi-start continuous search without a loss in accuracy.

stat.ML↗

arXiv2024

Nonstationary Gaussian Process Surrogates

We provide a survey of nonstationary surrogate models which utilize Gaussian processes (GPs) or variations thereof, including nonstationary kernel adaptations, partition and local GPs, and spatial warpings through deep Gaussian processes. We also overview publicly available software implementations and conclude with a bake-off involving an 8-dimensional satellite drag computer experiment. Code for this example is provided in a public git repository.

stat.ME↗

arXiv2024

Bayesian "Deep" Process Convolutions: An Application in Cosmology

The nonlinear matter power spectrum in cosmology describes how matter density fluctuations vary with scale in the universe, providing critical insights into large-scale structure formation. The matter power spectrum includes both smooth regions and highly oscillatory features. Cosmologists rely on noisy, multi-resolution realizations of large N-body simulations to study these phenomena, which require appropriate smoothing techniques to learn about underlying structures. We introduce a Bayesian Deep Process Convolution (DPC) model that flexibly adapts its smoothness parameter across the input space, enabling it to capture both smooth and variable structure within a single framework. The DPC model leverages common patterns across related functions to improve estimation in regions with sparse data. Compared to existing methods, the DPC model offers superior accuracy and uncertainty quantification in simulated data, and qualitatively superior performance with the cosmological data. This methodology will be useful in cosmology and other fields requiring flexible modeling of smooth nonstationary surfaces.

astro-ph.CO↗

arXiv2024

Contour Location for Reliability in Airfoil Simulation Experiments using Deep Gaussian Processes

Bayesian deep Gaussian processes (DGPs) outperform ordinary GPs as surrogate models of complex computer experiments when response surface dynamics are non-stationary, which is especially prevalent in aerospace simulations. Yet DGP surrogates have not been deployed for the canonical downstream task in that setting: reliability analysis through contour location (CL). In that context, we are motivated by a simulation of an RAE-2822 transonic airfoil which demarcates efficient and inefficient flight conditions. Level sets separating passable versus failable operating conditions are best learned through strategic sequential designs. There are two limitations to modern CL methodology which hinder DGP integration in this setting. First, derivative-based optimization underlying acquisition functions is thwarted by sampling-based Bayesian (i.e., MCMC) inference, which is essential for DGP posterior integration. Second, canonical acquisition criteria, such as entropy, are famously myopic to the extent that optimization may even be undesirable. Here we tackle both of these limitations at once, proposing a hybrid criterion that explores along the Pareto front of entropy and (predictive) uncertainty, requiring evaluation only at strategically located "triangulation" candidates. We showcase DGP CL performance in several synthetic benchmark exercises and on the RAE-2822 airfoil.

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