Explore the vast range of titles available.

An atmospheric release of hazardous material, whether accidental or intentional, can be catastrophic for those in the path of the plume. Predicting the path of a plume based on characteristics of the release (location, amount, and duration) and meteorological conditions is an active research area highly relevant for emergency and long-term response to these releases. As a result, researchers have developed particle dispersion simulators to provide plume path predictions that incorporate release characteristics and meteorological conditions. However, since release characteristics and meteorological conditions are often unknown, the inverse problem is of great interest, that is, based on all the observations of the plume so far, what can be inferred about the release characteristics? This is the question we seek to answer using plume observations from a controlled release at the Diablo Canyon Nuclear Power Plant in Central California. With access to a large number of evaluations of a computationally expensive particle dispersion simulator that includes continuous and categorical inputs and spatio-temporal output, building a fast statistical surrogate model (or emulator) presents many statistical challenges, but is an essential tool for inverse modeling and sensitivity analysis. We achieve accurate emulation using Bayesian adaptive splines to model weights on empirical orthogonal functions. We use this emulator as well as appropriately identifiable simulator discrepancy and observational error models to calibrate the simulator, thus finding a posterior distribution of characteristics of the release. Since the release was controlled, these characteristics are known, making it possible to compare our findings to the truth. Supplementary materials for this article, including a standardized description of the materials available for reproducing the work, are available as an online supplement.

When a computer code is used to simulate a complex system, one of the fundamental tasks is to assess the sensitivity of the simulator to the different input parameters. In the case of computationally expensive simulators, this is often accomplished via a surrogate statistical model, a statistical output emulator. An effective emulator is one that provides good approximations to the computer code output for wide ranges of input values. In addition, an emulator should be able to handle large dimensional simulation output for a relevant number of inputs; it should flexibly capture heterogeneities in the variability of the response surface; it should be fast to evaluate for arbitrary combinations of input parameters, and it should provide an accurate quantification of the emulation uncertainty. In this paper we discuss the Bayesian approach to multivariate adaptive regression splines (BMARS) as an emulator for a computer model that outputs curves. We introduce modifications to traditional BMARS approaches that allow for fitting large amounts of data and allow for more efficient MCMC sampling. We emphasize the ease with which sensitivity analysis can be performed in this situation. We present a sensitivity analysis of a computer model of the deformation of a protective plate used in pressure-driven experiments. Our example serves as an illustration of the ability of BMARS emulators to fulfill all the necessities of computability, flexibility and reliable calculation on relevant measures of sensitivity.

An atmospheric release of hazardous material, whether accidental or intentional, can be catastrophic for those in the path of the plume. Predicting the path of a plume based on characteristics of the release (location, amount and duration) and meteorological conditions is an active research area highly relevant for emergency and long-term response to these releases. As a result, researchers have developed particle dispersion simulators to provide plume path predictions that incorporate release characteristics and meteorological conditions. However, since release characteristics and meteorological conditions are often unknown, the inverse problem is of great interest, that is, based on all the observations of the plume so far, what can be inferred about the release characteristics? This is the question we seek to answer using plume observations from a controlled release at the Diablo Canyon Nuclear Power Plant in Central California. With access to a large number of evaluations of a computationally expensive particle dispersion simulator that includes continuous and categorical inputs and spatio-temporal output, building a fast statistical surrogate model (or emulator) presents many statistical challenges, but is an essential tool for inverse modeling and sensitivity analysis. We achieve accurate emulation using Bayesian adaptive splines to model weights on empirical orthogonal functions. Here, we use this emulator as well as appropriately identifiable simulator discrepancy and observational error models to calibrate the simulator, thus finding a posterior distribution of characteristics of the release. Since the release was controlled, these characteristics are known, making it possible to compare our findings to the truth.

Doc number: A63

When a computer code is used to simulate a complex system, a fundamental task is to assess the uncertainty of the simulator. In the case of computationally expensive simulators, this is often accomplished via a surrogate statistical model, a statistical output emulator. An effective emulator is one that provides good approximations to the computer code output for wide ranges of input values. In addition, an emulator should be able to handle large dimensional simulation output for a relevant number of inputs; it should flexibly capture heterogeneities in the variability of the response surface; it should be fast to evaluate for arbitrary combinations of input parameters; and it should provide an accurate quantification of the emulation uncertainty. In this work, we develop Bayesian adaptive spline methods for emulation of computer models that output functions. We introduce modifications to traditional Bayesian adaptive spline approaches that allow for fitting large amounts of data and allow for more efficient Markov chain Monte Carlo sampling. We develop a functional approach to sensitivity analysis that can be performed using this emulator. We present a sensitivity analysis of a computer model of the deformation of a protective plate used in pressure driven experiments. This example serves as an illustration of the ability of Bayesian adaptive spline emulators to fulfill all the necessities of computability, flexibility and reliable calculation on relevant measures of sensitivity. We extend the methods to emulation of an atmospheric dispersion simulator that outputs a plume in space and time based on inputs detailing the characteristics of the release, some of which are categorical. We achieve accurate emulation using Bayesian adaptive splines to model weights on empirical orthogonal functions. We extend the adaptive spline methodology to allow for categorical inputs. We use this emulator as well as appropriately identifiable simulator discrepancy and observational error models to calibrate the simulator using a dataset from an experimental release of particles from the Diablo Canyon Nuclear Power Plant in Central California. Since the release was controlled, these characteristics are known, allowing us to compare our findings to the truth. We further extend the methods to emulate a computer model that outputs misaligned functional data. We do this by modeling the aligned, or warped, data as well as the warping functions, using separate Bayesian adaptive spline models. We explore inference methods that treat these models jointly and separately, and establish methods to ensure that the warping functions are non-decreasing. These methods are applied to a high-energy-density physics model that outputs a curve representing energy as a function of time.

There exist many methods for sensitivity analysis readily available to the practitioner. While each seeks to help the modeler answer the same general question -- How do sources of uncertainty or changes in the model inputs relate to uncertainty in the output? -- different methods are associated with different assumptions, constraints, and required resources, leading to conclusions that may vary in interpretability and level of detail. Thus, it is crucial that the practitioner selects the desired sensitivity analysis method judiciously, making sure to match the selected approach to the specifics of their problem and to their desired objectives. In this chapter, we provide a practical overview of a collection of widely used, widely available sensitivity analysis methods. We focus on global sensitivity approaches, which seek to characterize how uncertainty in the model output may be allocated to sources of uncertainty in model inputs across the entire input space. Generally, this will require the practitioner to specify a probability distribution over the input space. On the other hand, methods for local sensitivity analysis do not require this specification but they have more limited utility, providing insight into sources of uncertainty associated only with a particular, specified location in the input space. Our hope is that this chapter may serve as a decision-making tool for practitioners, helping to guide the selection of a sensitivity analysis approach that will best fit their needs. To support this goal, we have selected a suite of approaches to cover, which, while not exhaustive, we believe provides a flexible and robust sensitivity analysis toolkit. All methods included are widely used and available in standard software packages.

The multivariate adaptive regression spline (MARS) approach of Friedman (1991) and its Bayesian counterpart (Francom et al. 2018) are effective approaches for the emulation of computer models. The traditional assumption of Gaussian errors limits the usefulness of MARS, and many popular alternatives, when dealing with stochastic computer models. We propose a generalized Bayesian MARS (GBMARS) framework which admits the broad class of generalized hyperbolic distributions as the induced likelihood function. This allows us to develop tools for the emulation of stochastic simulators which are parsimonious, scalable, interpretable and require minimal tuning, while providing powerful predictive and uncertainty quantification capabilities. GBMARS is capable of robust regression with t distributions, quantile regression with asymmetric Laplace distributions and a general form of \"Normal-Wald\" regression in which the shape of the error distribution and the structure of the mean function are learned simultaneously. We demonstrate the effectiveness of GBMARS on various stochastic computer models and we show that it compares favorably to several popular alternatives.

The analysis of complex computer simulations, often involving functional data, presents unique statistical challenges. Conventional regression methods, such as function-on-function regression, typically associate functional outcomes with both scalar and functional predictors on a per-realization basis. However, simulation studies often demand a more nuanced approach to disentangle nonlinear relationships of functional outcome with predictors observed at multiple scales: domain-specific functional predictors that are fixed across simulation runs, and realization-specific global predictors that vary between runs. In this article, we develop a novel supervised learning framework tailored to this setting. We propose an additive nonlinear regression model that flexibly captures the influence of both predictor types. The effects of functional predictors are modeled through spatially-varying coefficients governed by a Gaussian process prior. Crucially, to capture the impact of global predictors on the functional outcome, we introduce a functional Gaussian process (fGP) prior. This new prior jointly models the entire collection of unknown, spatially-indexed nonlinear functions that encode the effects of the global predictors over the entire domain, explicitly accounting for their spatial dependence. This integrated architecture enables simultaneous learning from both predictor types, provides a principled strategies to quantify their respective contributions in predicting the functional outcome, and delivers rigorous uncertainty estimates for both model parameters and predictions. The utility and robustness of our approach are demonstrated through multiple synthetic datasets and a real-world application involving outputs from the Sea, Lake, and Overland Surges from Hurricanes (SLOSH) model.

Accurate and efficient surrogate modeling is essential for modern computational science, and there are a staggering number of emulation methods to choose from. With new methods being developed all the time, comparing the relative strengths and weaknesses of different methods remains a challenge due to inconsistent benchmarking practices and (sometimes) limited reproducibility and transparency. In this work, we present a large-scale, fully reproducible comparison of \\(29\\) distinct emulators across \\(60\\) canonical test functions and \\(40\\) real emulation datasets. To facilitate rigorous, apples-to-apples comparisons, we introduce the R package \\texttt{duqling}, which streamlines reproducible simulation studies using a consistent, simple syntax, and automatic internal scaling of inputs. This framework allows researchers to compare emulators in a unified environment and makes it possible to replicate or extend previous studies with minimal effort, even across different publications. Our results provide detailed empirical insight into the strengths and weaknesses of state-of-the-art emulators and offer guidance for both method developers and practitioners selecting a surrogate for new data. We discuss best practices for emulator comparison and highlight how \\texttt{duqling} can accelerate research in emulator design and application.

Dimension reduction techniques have long been an important topic in statistics, and active subspaces (AS) have received much attention this past decade in the computer experiments literature. The most common approach towards estimating the AS is to use Monte Carlo with numerical gradient evaluation. While sensible in some settings, this approach has obvious drawbacks. Recent research has demonstrated that active subspace calculations can be obtained in closed form, conditional on a Gaussian process (GP) surrogate, which can be limiting in high-dimensional settings for computational reasons. In this paper, we produce the relevant calculations for a more general case when the model of interest is a linear combination of tensor products. These general equations can be applied to the GP, recovering previous results as a special case, or applied to the models constructed by other regression techniques including multivariate adaptive regression splines (MARS). Using a MARS surrogate has many advantages including improved scaling, better estimation of active subspaces in high dimensions and the ability to handle a large number of prior distributions in closed form. In one real-world example, we obtain the active subspace of a radiation-transport code with 240 inputs and 9,372 model runs in under half an hour.