arXiv subjects

Chih-Li Sung

Publications and source records attributed to Chih-Li Sung.

At least 19 recordsLinked to original sources

arXiv2026

Diffusion Non-Additive Model for Multi-Fidelity Simulations with Tunable Precision

Computer simulations are indispensable for analyzing complex systems, yet high-fidelity models often incur prohibitive computational costs. Multi-fidelity frameworks address this challenge by combining inexpensive low-fidelity simulations with costly high-fidelity simulations to improve both accuracy and efficiency. However, certain scientific problems demand even more accurate results than the highest-fidelity simulations available, particularly when a tuning parameter controlling simulation accuracy is available, but the exact solution corresponding to a zero-valued parameter remains out of reach. In this paper, we introduce the Diffusion Non-Additive (DNA) model, inspired by generative diffusion models, which captures nonlinear dependencies across fidelity levels using Gaussian process priors and extrapolates to the exact solution. The DNA model: (i) accommodates complex, non-additive relationships across fidelity levels; (ii) employs a nonseparable covariance kernel to model interactions between the tuning parameter and input variables, improving predictive performance; (iii) provides closed-form expressions for the posterior predictive mean and variance, allowing efficient inference and uncertainty quantification; and (iv) establishes rigorous theoretical bounds on the prediction error, leading to an optimal experimental design strategy. The methodology is validated on a suite of numerical studies and real-world case studies. An R package implementing the proposed methodology is available to support practical applications.

stat.ME↗

arXiv2026

Active Learning with Adaptive Non-Stationary Kernel for Continuous-Fidelity Surrogate Models

Simulating complex physical processes across a domain of input parameters can be very computationally expensive. Multi-fidelity surrogate modeling can resolve this issue by integrating cheaper simulations with the expensive ones in order to obtain better predictions at a reasonable cost. We are specifically interested in computer experiments where real-valued fidelity parameters determine the fidelity of the numerical output, such as finite element methods. In these cases, integrating this fidelity parameter in the analysis enables us to make inference on fidelity levels that have not been observed yet. Such models have been developed, and we propose a new adaptive non-stationary kernel function which more accurately reflects the behavior of computer simulation outputs. In addition, we develop an active learning strategy based on the integrated mean squared prediction error (IMSPE) to identify the best design points across input parameters and fidelity parameters, while taking into account the computational cost associated with the fidelity parameters. We illustrate this methodology through numerical examples and applications to finite element methods. An $\textsf{R}$ package for the proposed methodology is provided in an open repository.

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arXiv2025

Deep Intrinsic Coregionalization Multi-Output Gaussian Process Surrogate with Active Learning

Deep Gaussian Processes (DGPs) are powerful surrogate models known for their flexibility and ability to capture complex functions. However, extending them to multi-output settings remains challenging due to the need for efficient dependency modeling. We propose the Deep Intrinsic Coregionalization Multi-Output Gaussian Process (deepICMGP) surrogate for computer simulation experiments involving multiple outputs, which extends the Intrinsic Coregionalization Model (ICM) by introducing hierarchical coregionalization structures across layers. This enables deepICMGP to effectively model nonlinear and structured dependencies between multiple outputs, addressing key limitations of traditional multi-output GPs. We benchmark deepICMGP against state-of-the-art models, demonstrating its competitive performance. Furthermore, we incorporate active learning strategies into deepICMGP to optimize sequential design tasks, enhancing its ability to efficiently select informative input locations for multi-output systems.

stat.ML↗

arXiv2024

Uncertainty-Aware Out-of-Distribution Detection with Gaussian Processes

Deep neural networks (DNNs) are often constructed under the closed-world assumption, which may fail to generalize to the out-of-distribution (OOD) data. This leads to DNNs producing overconfident wrong predictions and can result in disastrous consequences in safety-critical applications. Existing OOD detection methods mainly rely on curating a set of OOD data for model training or hyper-parameter tuning to distinguish OOD data from training data (also known as in-distribution data or InD data). However, OOD samples are not always available during the training phase in real-world applications, hindering the OOD detection accuracy. To overcome this limitation, we propose a Gaussian-process-based OOD detection method to establish a decision boundary based on InD data only. The basic idea is to perform uncertainty quantification of the unconstrained softmax scores of a DNN via a multi-class Gaussian process (GP), and then define a score function to separate InD and potential OOD data based on their fundamental differences in the posterior predictive distribution from the GP. Two case studies on conventional image classification datasets and real-world image datasets are conducted to demonstrate that the proposed method outperforms the state-of-the-art OOD detection methods when OOD samples are not observed in the training phase.

stat.ML↗

arXiv2024

Active Learning for a Recursive Non-Additive Emulator for Multi-Fidelity Computer Experiments

Computer simulations have become essential for analyzing complex systems, but high-fidelity simulations often come with significant computational costs. To tackle this challenge, multi-fidelity computer experiments have emerged as a promising approach that leverages both low-fidelity and high-fidelity simulations, enhancing both the accuracy and efficiency of the analysis. In this paper, we introduce a new and flexible statistical model, the Recursive Non-Additive (RNA) emulator, that integrates the data from multi-fidelity computer experiments. Unlike conventional multi-fidelity emulation approaches that rely on an additive auto-regressive structure, the proposed RNA emulator recursively captures the relationships between multi-fidelity data using Gaussian process priors without making the additive assumption, allowing the model to accommodate more complex data patterns. Importantly, we derive the posterior predictive mean and variance of the emulator, which can be efficiently computed in a closed-form manner, leading to significant improvements in computational efficiency. Additionally, based on this emulator, we introduce four active learning strategies that optimize the balance between accuracy and simulation costs to guide the selection of the fidelity level and input locations for the next simulation run. We demonstrate the effectiveness of the proposed approach in a suite of synthetic examples and a real-world problem. An R package RNAmf for the proposed methodology is provided on CRAN.

stat.ME↗

arXiv2024

Mesh-clustered Gaussian process emulator for partial differential equation boundary value problems

Partial differential equations (PDEs) have become an essential tool for modeling complex physical systems. Such equations are typically solved numerically via mesh-based methods, such as finite element methods, with solutions over the spatial domain. However, obtaining these solutions are often prohibitively costly, limiting the feasibility of exploring parameters in PDEs. In this paper, we propose an efficient emulator that simultaneously predicts the solutions over the spatial domain, with theoretical justification of its uncertainty quantification. The novelty of the proposed method lies in the incorporation of the mesh node coordinates into the statistical model. In particular, the proposed method segments the mesh nodes into multiple clusters via a Dirichlet process prior and fits Gaussian process models with the same hyperparameters in each of them. Most importantly, by revealing the underlying clustering structures, the proposed method can provide valuable insights into qualitative features of the resulting dynamics that can be used to guide further investigations. Real examples are demonstrated to show that our proposed method has smaller prediction errors than its main competitors, with competitive computation time, and identifies interesting clusters of mesh nodes that possess physical significance, such as satisfying boundary conditions. An R package for the proposed methodology is provided in an open repository.

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arXiv2023

Stacking designs: designing multi-fidelity computer experiments with target predictive accuracy

In an era where scientific experiments can be very costly, multi-fidelity emulators provide a useful tool for cost-efficient predictive scientific computing. For scientific applications, the experimenter is often limited by a tight computational budget, and thus wishes to (i) maximize predictive power of the multi-fidelity emulator via a careful design of experiments, and (ii) ensure this model achieves a desired error tolerance with some notion of confidence. Existing design methods, however, do not jointly tackle objectives (i) and (ii). We propose a novel stacking design approach that addresses both goals. A multi-level reproducing kernel Hilbert space (RKHS) interpolator is first introduced to build the emulator, under which our stacking design provides a sequential approach for designing multi-fidelity runs such that a desired prediction error of $ε> 0$ is met under regularity assumptions. We then prove a novel cost complexity theorem that, under this multi-level interpolator, establishes a bound on the computation cost (for training data simulation) needed to achieve a prediction bound of $ε$. This result provides novel insights on conditions under which the proposed multi-fidelity approach improves upon a conventional RKHS interpolator which relies on a single fidelity level. Finally, we demonstrate the effectiveness of stacking designs in a suite of simulation experiments and an application to finite element analysis.

stat.ME↗

arXiv2023

Efficient calibration for imperfect epidemic models with applications to the analysis of COVID-19

The estimation of unknown parameters in simulations, also known as calibration, is crucial for practical management of epidemics and prediction of pandemic risk. A simple yet widely used approach is to estimate the parameters by minimizing the sum of the squared distances between actual observations and simulation outputs. It is shown in this paper that this method is inefficient, particularly when the epidemic models are developed based on certain simplifications of reality, also known as imperfect models which are commonly used in practice. To address this issue, a new estimator is introduced that is asymptotically consistent, has a smaller estimation variance than the least squares estimator, and achieves the semiparametric efficiency. Numerical studies are performed to examine the finite sample performance. The proposed method is applied to the analysis of the COVID-19 pandemic for 20 countries based on the SEIR (Susceptible-Exposed-Infectious-Recovered) model with both deterministic and stochastic simulations. The estimation of the parameters, including the basic reproduction number and the average incubation period, reveal the risk of disease outbreaks in each country and provide insights to the design of public health interventions.

stat.ME↗

arXiv2023

Advancing inverse scattering with surrogate modeling and Bayesian inference for functional inputs

Inverse scattering aims to infer information about a hidden object by using the received scattered waves and training data collected from forward mathematical models. Recent advances in computing have led to increasing attention towards functional inverse inference, which can reveal more detailed properties of a hidden object. However, rigorous studies on functional inverse, including the reconstruction of the functional input and quantification of uncertainty, remain scarce. Motivated by an inverse scattering problem where the objective is to infer the functional input representing the refractive index of a bounded scatterer, a new Bayesian framework is proposed. It contains a surrogate model that takes into account the functional inputs directly through kernel functions, and a Bayesian procedure that infers functional inputs through the posterior distribution. Furthermore, the proposed Bayesian framework is extended to reconstruct functional inverse by integrating multi-fidelity simulations, including a high-fidelity simulator solved by finite element methods and a low-fidelity simulator called the Born approximation. When compared with existing alternatives developed by finite basis expansion, the proposed method provides more accurate functional recoveries with smaller prediction variations.

stat.AP↗

arXiv2023

Functional-Input Gaussian Processes with Applications to Inverse Scattering Problems

Surrogate modeling based on Gaussian processes (GPs) has received increasing attention in the analysis of complex problems in science and engineering. Despite extensive studies on GP modeling, the developments for functional inputs are scarce. Motivated by an inverse scattering problem in which functional inputs representing the support and material properties of the scatterer are involved in the partial differential equations, a new class of kernel functions for functional inputs is introduced for GPs. Based on the proposed GP models, the asymptotic convergence properties of the resulting mean squared prediction errors are derived and the finite sample performance is demonstrated by numerical examples. In the application to inverse scattering, a surrogate model is constructed with functional inputs, which is crucial to recover the reflective index of an inhomogeneous isotropic scattering region of interest for a given far-field pattern.

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arXiv2022

Estimating functional parameters for understanding the impact of weather and government interventions on COVID-19 outbreak

As the coronavirus disease 2019 (COVID-19) has shown profound effects on public health and the economy worldwide, it becomes crucial to assess the impact on the virus transmission and develop effective strategies to address the challenge. A new statistical model derived from the SIR epidemic model with functional parameters is proposed to understand the impact of weather and government interventions on the virus spread in the presence of asymptomatic infections among eight metropolitan areas in the United States. The model uses Bayesian inference with Gaussian process priors to study the functional parameters nonparametrically, and sensitivity analysis is adopted to investigate the main and interaction effects of these factors. This analysis reveals several important results including the potential interaction effects between weather and government interventions, which shed new light on the effective strategies for policymakers to mitigate the COVID-19 outbreak.

stat.AP↗

arXiv2020

A clustered Gaussian process model for computer experiments

A Gaussian process has been one of the important approaches for emulating computer simulations. However, the stationarity assumption for a Gaussian process and the intractability for large-scale dataset limit its availability in practice. In this article, we propose a clustered Gaussian process model which segments the input data into multiple clusters, in each of which a Gaussian process model is performed. The stochastic expectation-maximization is employed to efficiently fit the model. In our simulations as well as a real application to solar irradiance emulation, our proposed method had smaller mean square errors than its main competitors, with competitive computation time, and provides valuable insights from data by discovering the clusters. An R package for the proposed methodology is provided in an open repository.

stat.ME↗

arXiv2020

Calibration of inexact computer models with heteroscedastic errors

Computer models are commonly used to represent a wide range of real systems, but they often involve some unknown parameters. Estimating the parameters by collecting physical data becomes essential in many scientific fields, ranging from engineering to biology. However, most of the existing methods are developed under the assumption that the physical data contains homoscedastic measurement errors. Motivated by an experiment of plant relative growth rates where replicates are available, we propose a new calibration method for inexact computer models with heteroscedastic measurement errors. Asymptotic properties of the parameter estimators are derived, and a goodness-of-fit test is developed to detect the presence of heteroscedasticity. Numerical examples and empirical studies demonstrate that the proposed method not only yields accurate parameter estimation, but it also provides accurate predictions for physical data in the presence of both heteroscedasticity and model misspecification.

stat.AP↗

arXiv2019

Calibration for computer experiments with binary responses and application to cell adhesion study

Calibration refers to the estimation of unknown parameters which are present in computer experiments but not available in physical experiments. An accurate estimation of these parameters is important because it provides a scientific understanding of the underlying system which is not available in physical experiments. Most of the work in the literature is limited to the analysis of continuous responses. Motivated by a study of cell adhesion experiments, we propose a new calibration framework for binary responses. Its application to the T cell adhesion data provides insight into the unknown values of the kinetic parameters which are difficult to determine by physical experiments due to the limitation of the existing experimental techniques.

stat.ME↗

arXiv2019

Multi-Resolution Functional ANOVA for Large-Scale, Many-Input Computer Experiments

The Gaussian process is a standard tool for building emulators for both deterministic and stochastic computer experiments. However, application of Gaussian process models is greatly limited in practice, particularly for large-scale and many-input computer experiments that have become typical. We propose a multi-resolution functional ANOVA model as a computationally feasible emulation alternative. More generally, this model can be used for large-scale and many-input non-linear regression problems. An overlapping group lasso approach is used for estimation, ensuring computational feasibility in a large-scale and many-input setting. New results on consistency and inference for the (potentially overlapping) group lasso in a high-dimensional setting are developed and applied to the proposed multi-resolution functional ANOVA model. Importantly, these results allow us to quantify the uncertainty in our predictions. Numerical examples demonstrate that the proposed model enjoys marked computational advantages. Data capabilities, both in terms of sample size and dimension, meet or exceed best available emulation tools while meeting or exceeding emulation accuracy.

stat.ME↗

arXiv2018

A generalized Gaussian process model for computer experiments with binary time series

Non-Gaussian observations such as binary responses are common in some computer experiments. Motivated by the analysis of a class of cell adhesion experiments, we introduce a generalized Gaussian process model for binary responses, which shares some common features with standard GP models. In addition, the proposed model incorporates a flexible mean function that can capture different types of time series structures. Asymptotic properties of the estimators are derived, and an optimal predictor as well as its predictive distribution are constructed. Their performance is examined via two simulation studies. The methodology is applied to study computer simulations for cell adhesion experiments. The fitted model reveals important biological information in repeated cell bindings, which is not directly observable in lab experiments.

stat.ME↗

arXiv2018

Kernel-smoothed proper orthogonal decomposition (KSPOD)-based emulation for prediction of spatiotemporally evolving flow dynamics

This interdisciplinary study, which combines machine learning, statistical methodologies, high-fidelity simulations, and flow physics, demonstrates a new process for building an efficient surrogate model for predicting spatiotemporally evolving flow dynamics. In our previous work, a common-grid proper-orthogonal-decomposition (CPOD) technique was developed to establish a physics-based surrogate (emulation) model for prediction of mean flowfields and design exploration over a wide parameter space. The CPOD technique is substantially improved upon here using a kernel-smoothed POD (KSPOD) technique, which leverages kriging-based weighted functions from the design matrix. The resultant emulation model is then trained using a dataset obtained through high-fidelity simulations. As an example, the flow evolution in a swirl injector is considered for a wide range of design parameters and operating conditions. The KSPOD-based emulation model performs well, and can faithfully capture the spatiotemporal flow dynamics. The model enables effective design surveys utilizing high-fidelity simulation data, achieving a turnaround time for evaluating new design points that is 42,000 times faster than the original simulation.

cs.CE↗

arXiv2017

Data-Driven Analysis and Common Proper Orthogonal Decomposition (CPOD)-Based Spatio-Temporal Emulator for Design Exploration

The present study proposes a data-driven framework trained with high-fidelity simulation results to facilitate decision making for combustor designs. At its core is a surrogate model employing a machine-learning technique called kriging, which is combined with data-driven basis functions to extract and model the underlying coherent structures. This emulation framework encompasses key design parameter sensitivity analysis, physics-guided classification of design parameter sets, and flow evolution modeling for efficient design survey. To better inform the model of quantifiable physical knowledge, a sensitivity analysis using Sobol' indices and a decision tree are incorporated into the framework. This information improves the surrogate model training process, which employs basis functions as regression functions over the design space for the kriging model. The novelty of the proposed approach is the construction of the model through Common Proper Orthogonal Decomposition, which allows for data-reduction and extraction of common coherent structures. The accuracy of prediction of mean flow features for new swirl injector designs is assessed and the dynamic flowfield is captured in the form of power spectrum densities. This data-driven framework also demonstrates the uncertainty quantification of predictions, providing a metric for model fit. The significantly reduced computation time required for evaluating new design points enables efficient survey of the design space.

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