arXiv subjects

Xun Huan

Publications and source records attributed to Xun Huan.

At least 37 records · Page 2Linked to original sources

arXiv2024

Variational Sequential Optimal Experimental Design using Reinforcement Learning

We present variational sequential optimal experimental design (vsOED), a novel method for optimally designing a finite sequence of experiments within a Bayesian framework with information-theoretic criteria. vsOED employs a one-point reward formulation with variational posterior approximations, providing a provable lower bound to the expected information gain. Numerical methods are developed following an actor-critic reinforcement learning approach, including derivation and estimation of variational and policy gradients to optimize the design policy, and posterior approximation using Gaussian mixture models and normalizing flows. vsOED accommodates nuisance parameters, implicit likelihoods, and multiple candidate models, while supporting flexible design criteria that can target designs for model discrimination, parameter inference, goal-oriented prediction, and their weighted combinations. We demonstrate vsOED across various engineering and science applications, illustrating its superior sample efficiency compared to existing sequential experimental design algorithms.

stat.ML↗

arXiv2024

A Likelihood-Free Approach to Goal-Oriented Bayesian Optimal Experimental Design

Conventional Bayesian optimal experimental design seeks to maximize the expected information gain (EIG) on model parameters. However, the end goal of the experiment often is not to learn the model parameters, but to predict downstream quantities of interest (QoIs) that depend on the learned parameters. And designs that offer high EIG for parameters may not translate to high EIG for QoIs. Goal-oriented optimal experimental design (GO-OED) thus directly targets to maximize the EIG of QoIs. We introduce LF-GO-OED (likelihood-free goal-oriented optimal experimental design), a computational method for conducting GO-OED with nonlinear observation and prediction models. LF-GO-OED is specifically designed to accommodate implicit models, where the likelihood is intractable. In particular, it builds a density ratio estimator from samples generated from approximate Bayesian computation (ABC), thereby sidestepping the need for likelihood evaluations or density estimations. The overall method is validated on benchmark problems with existing methods, and demonstrated on scientific applications of epidemiology and neural science.

stat.CO↗

arXiv2024

Deep Koopman-based Control of Quality Variation in Multistage Manufacturing Systems

This paper presents a modeling-control synthesis to address the quality control challenges in multistage manufacturing systems (MMSs). A new feedforward control scheme is developed to minimize the quality variations caused by process disturbances in MMSs. Notably, the control framework leverages a stochastic deep Koopman (SDK) model to capture the quality propagation mechanism in the MMSs, highlighted by its ability to transform the nonlinear propagation dynamics into a linear one. Two roll-to-roll case studies are presented to validate the proposed method and demonstrate its effectiveness. The overall method is suitable for nonlinear MMSs and does not require extensive expert knowledge.

eess.SY↗

arXiv2024

Uncertainty Quantification of Graph Convolution Neural Network Models of Evolving Processes

The application of neural network models to scientific machine learning tasks has proliferated in recent years. In particular, neural network models have proved to be adept at modeling processes with spatial-temporal complexity. Nevertheless, these highly parameterized models have garnered skepticism in their ability to produce outputs with quantified error bounds over the regimes of interest. Hence there is a need to find uncertainty quantification methods that are suitable for neural networks. In this work we present comparisons of the parametric uncertainty quantification of neural networks modeling complex spatial-temporal processes with Hamiltonian Monte Carlo and Stein variational gradient descent and its projected variant. Specifically we apply these methods to graph convolutional neural network models of evolving systems modeled with recurrent neural network and neural ordinary differential equations architectures. We show that Stein variational inference is a viable alternative to Monte Carlo methods with some clear advantages for complex neural network models. For our exemplars, Stein variational interference gave similar uncertainty profiles through time compared to Hamiltonian Monte Carlo, albeit with generally more generous variance.Projected Stein variational gradient descent also produced similar uncertainty profiles to the non-projected counterpart, but large reductions in the active weight space were confounded by the stability of the neural network predictions and the convoluted likelihood landscape.

cs.LG↗

arXiv2024

Enhancing Dynamical System Modeling through Interpretable Machine Learning Augmentations: A Case Study in Cathodic Electrophoretic Deposition

We introduce a comprehensive data-driven framework aimed at enhancing the modeling of physical systems, employing inference techniques and machine learning enhancements. As a demonstrative application, we pursue the modeling of cathodic electrophoretic deposition (EPD), commonly known as e-coating. Our approach illustrates a systematic procedure for enhancing physical models by identifying their limitations through inference on experimental data and introducing adaptable model enhancements to address these shortcomings. We begin by tackling the issue of model parameter identifiability, which reveals aspects of the model that require improvement. To address generalizability , we introduce modifications which also enhance identifiability. However, these modifications do not fully capture essential experimental behaviors. To overcome this limitation, we incorporate interpretable yet flexible augmentations into the baseline model. These augmentations are parameterized by simple fully-connected neural networks (FNNs), and we leverage machine learning tools, particularly Neural Ordinary Differential Equations (Neural ODEs), to learn these augmentations. Our simulations demonstrate that the machine learning-augmented model more accurately captures observed behaviors and improves predictive accuracy. Nevertheless, we contend that while the model updates offer superior performance and capture the relevant physics, we can reduce off-line computational costs by eliminating certain dynamics without compromising accuracy or interpretability in downstream predictions of quantities of interest, particularly film thickness predictions. The entire process outlined here provides a structured approach to leverage data-driven methods. Firstly, it helps us comprehend the root causes of model inaccuracies, and secondly, it offers a principled method for enhancing model performance.

physics.comp-ph↗

arXiv2023

Uncertainty Quantification in Machine Learning for Engineering Design and Health Prognostics: A Tutorial

On top of machine learning models, uncertainty quantification (UQ) functions as an essential layer of safety assurance that could lead to more principled decision making by enabling sound risk assessment and management. The safety and reliability improvement of ML models empowered by UQ has the potential to significantly facilitate the broad adoption of ML solutions in high-stakes decision settings, such as healthcare, manufacturing, and aviation, to name a few. In this tutorial, we aim to provide a holistic lens on emerging UQ methods for ML models with a particular focus on neural networks and the applications of these UQ methods in tackling engineering design as well as prognostics and health management problems. Toward this goal, we start with a comprehensive classification of uncertainty types, sources, and causes pertaining to UQ of ML models. Next, we provide a tutorial-style description of several state-of-the-art UQ methods: Gaussian process regression, Bayesian neural network, neural network ensemble, and deterministic UQ methods focusing on spectral-normalized neural Gaussian process. Established upon the mathematical formulations, we subsequently examine the soundness of these UQ methods quantitatively and qualitatively (by a toy regression example) to examine their strengths and shortcomings from different dimensions. Then, we review quantitative metrics commonly used to assess the quality of predictive uncertainty in classification and regression problems. Afterward, we discuss the increasingly important role of UQ of ML models in solving challenging problems in engineering design and health prognostics. Two case studies with source codes available on GitHub are used to demonstrate these UQ methods and compare their performance in the life prediction of lithium-ion batteries at the early stage and the remaining useful life prediction of turbofan engines.

cs.LG↗

arXiv2023

Stochastic Deep Koopman Model for Quality Propagation Analysis in Multistage Manufacturing Systems

The modeling of multistage manufacturing systems (MMSs) has attracted increased attention from both academia and industry. Recent advancements in deep learning methods provide an opportunity to accomplish this task with reduced cost and expertise. This study introduces a stochastic deep Koopman (SDK) framework to model the complex behavior of MMSs. Specifically, we present a novel application of Koopman operators to propagate critical quality information extracted by variational autoencoders. Through this framework, we can effectively capture the general nonlinear evolution of product quality using a transferred linear representation, thus enhancing the interpretability of the data-driven model. To evaluate the performance of the SDK framework, we carried out a comparative study on an open-source dataset. The main findings of this paper are as follows. Our results indicate that SDK surpasses other popular data-driven models in accuracy when predicting stagewise product quality within the MMS. Furthermore, the unique linear propagation property in the stochastic latent space of SDK enables traceability for quality evolution throughout the process, thereby facilitating the design of root cause analysis schemes. Notably, the proposed framework requires minimal knowledge of the underlying physics of production lines. It serves as a virtual metrology tool that can be applied to various MMSs, contributing to the ultimate goal of Zero Defect Manufacturing.

cs.LG↗

arXiv2023

Shapley-based Explainable AI for Clustering Applications in Fault Diagnosis and Prognosis

Data-driven artificial intelligence models require explainability in intelligent manufacturing to streamline adoption and trust in modern industry. However, recently developed explainable artificial intelligence (XAI) techniques that estimate feature contributions on a model-agnostic level such as SHapley Additive exPlanations (SHAP) have not yet been evaluated for semi-supervised fault diagnosis and prognosis problems characterized by class imbalance and weakly labeled datasets. This paper explores the potential of utilizing Shapley values for a new clustering framework compatible with semi-supervised learning problems, loosening the strict supervision requirement of current XAI techniques. This broad methodology is validated on two case studies: a heatmap image dataset obtained from a semiconductor manufacturing process featuring class imbalance, and a benchmark dataset utilized in the 2021 Prognostics and Health Management (PHM) Data Challenge. Semi-supervised clustering based on Shapley values significantly improves upon clustering quality compared to the fully unsupervised case, deriving information-dense and meaningful clusters that relate to underlying fault diagnosis model predictions. These clusters can also be characterized by high-precision decision rules in terms of original feature values, as demonstrated in the second case study. The rules, limited to 1-2 terms utilizing original feature scales, describe 12 out of the 16 derived equipment failure clusters with precision exceeding 0.85, showcasing the promising utility of the explainable clustering framework for intelligent manufacturing applications.

cs.LG↗

arXiv2023

Fault Prognosis of Turbofan Engines: Eventual Failure Prediction and Remaining Useful Life Estimation

In the era of industrial big data, prognostics and health management is essential to improve the prediction of future failures to minimize inventory, maintenance, and human costs. Used for the 2021 PHM Data Challenge, the new Commercial Modular Aero-Propulsion System Simulation dataset from NASA is an open-source benchmark containing simulated turbofan engine units flown under realistic flight conditions. Deep learning approaches implemented previously for this application attempt to predict the remaining useful life of the engine units, but have not utilized labeled failure mode information, impeding practical usage and explainability. To address these limitations, a new prognostics approach is formulated with a customized loss function to simultaneously predict the current health state, the eventual failing component(s), and the remaining useful life. The proposed method incorporates principal component analysis to orthogonalize statistical time-domain features, which are inputs into supervised regressors such as random forests, extreme random forests, XGBoost, and artificial neural networks. The highest performing algorithm, ANN-Flux, achieves AUROC and AUPR scores exceeding 0.95 for each classification. In addition, ANN-Flux reduces the remaining useful life RMSE by 38% for the same test split of the dataset compared to past work, with significantly less computational cost.

cs.LG↗

arXiv2022

Expert Elicitation and Data Noise Learning for Material Flow Analysis using Bayesian Inference

Bayesian inference allows the transparent communication of uncertainty in material flow analyses (MFAs), and a systematic update of uncertainty as new data become available. However, the method is undermined by the difficultly of defining proper priors for the MFA parameters and quantifying the noise in the collected data. We start to address these issues by first deriving and implementing an expert elicitation procedure suitable for generating MFA parameter priors. Second, we propose to learn the data noise concurrent with the parametric uncertainty. These methods are demonstrated using a case study on the 2012 U.S. steel flow. Eight experts are interviewed to elicit distributions on steel flow uncertainty from raw materials to intermediate goods. The experts' distributions are combined and weighted according to the expertise demonstrated in response to seeding questions. These aggregated distributions form our model parameters' prior. A sensible, weakly-informative prior is also adopted for learning the data noise. Bayesian inference is then performed to update the parametric and data noise uncertainty given MFA data collected from the United States Geological Survey (USGS) and the World Steel Association (WSA). The results show a reduction in MFA parametric uncertainty when incorporating the collected data. Only a modest reduction in data noise uncertainty was observed; however, greater reductions were achieved when using data from multiple years in the inference. These methods generate transparent MFA and data noise uncertainties learned from data rather than pre-assumed data noise levels, providing a more robust basis for decision-making that affects the system.

stat.AP↗

arXiv2022

Multi-fidelity uncertainty quantification of particle deposition in turbulent pipe flow

Particle deposition in fully-developed turbulent pipe flow is quantified taking into account uncertainty in electric charge, van der Waals strength, and temperature effects. A framework is presented for obtaining variance-based sensitivity in multiphase flow systems via a multi-fidelity Monte Carlo approach that optimally manages model evaluations for a given computational budget. The approach combines a high-fidelity model based on direct numerical simulation and a lower-order model based on a one-dimensional Eulerian description of the two-phase flow. Significant speedup is obtained compared to classical Monte Carlo estimation. Deposition is found to be most sensitive to electrostatic interactions and exhibits largest uncertainty for mid-sized (i.e., moderate Stokes number) particles.

physics.flu-dyn↗

arXiv2022

Bayesian Sequential Optimal Experimental Design for Nonlinear Models Using Policy Gradient Reinforcement Learning

We present a mathematical framework and computational methods to optimally design a finite number of sequential experiments. We formulate this sequential optimal experimental design (sOED) problem as a finite-horizon partially observable Markov decision process (POMDP) in a Bayesian setting and with information-theoretic utilities. It is built to accommodate continuous random variables, general non-Gaussian posteriors, and expensive nonlinear forward models. sOED then seeks an optimal design policy that incorporates elements of both feedback and lookahead, generalizing the suboptimal batch and greedy designs. We solve for the sOED policy numerically via policy gradient (PG) methods from reinforcement learning, and derive and prove the PG expression for sOED. Adopting an actor-critic approach, we parameterize the policy and value functions using deep neural networks and improve them using gradient estimates produced from simulated episodes of designs and observations. The overall PG-sOED method is validated on a linear-Gaussian benchmark, and its advantages over batch and greedy designs are demonstrated through a contaminant source inversion problem in a convection-diffusion field.

cs.LG↗

arXiv2021

Reconstruction of the Density Power Spectrum from Quasar Spectra using Machine Learning

We describe a novel end-to-end approach using Machine Learning to reconstruct the power spectrum of cosmological density perturbations at high redshift from observed quasar spectra. State-of-the-art cosmological simulations of structure formation are used to generate a large synthetic dataset of line-of-sight absorption spectra paired with 1-dimensional fluid quantities along the same line-of-sight, such as the total density of matter and the density of neutral atomic hydrogen. With this dataset, we build a series of data-driven models to predict the power spectrum of total matter density. We are able to produce models which yield reconstruction to accuracy of about 1% for wavelengths $k \leq 2 h Mpc^{-1}$, while the error increases at larger $k$. We show the size of data sample required to reach a particular error rate, giving a sense of how much data is necessary to reach a desired accuracy. This work provides a foundation for developing methods to analyse very large upcoming datasets with the next-generation observational facilities.

astro-ph.CO↗

arXiv2020

A Perspective on Regression and Bayesian Approaches for System Identification of Pattern Formation Dynamics

We present two approaches to system identification, i.e. the identification of partial differential equations (PDEs) from measurement data. The first is a regression-based Variational System Identification procedure that is advantageous in not requiring repeated forward model solves and has good scalability to large number of differential operators. However it has strict data type requirements needing the ability to directly represent the operators through the available data. The second is a Bayesian inference framework highly valuable for providing uncertainty quantification, and flexible for accommodating sparse and noisy data that may also be indirect quantities of interest. However, it also requires repeated forward solutions of the PDE models which is expensive and hinders scalability. We provide illustrations of results on a model problem for pattern formation dynamics, and discuss merits of the presented methods.

physics.comp-ph↗

arXiv2019

Variational system identification of the partial differential equations governing pattern-forming physics: Inference under varying fidelity and noise

We present a contribution to the field of system identification of partial differential equations (PDEs), with emphasis on discerning between competing mathematical models of pattern-forming physics. The motivation comes from developmental biology, where pattern formation is central to the development of any multicellular organism, and from materials physics, where phase transitions similarly lead to microstructure. In both these fields there is a collection of nonlinear, parabolic PDEs that, over suitable parameter intervals and regimes of physics, can resolve the patterns or microstructures with comparable fidelity. This observation frames the question of which PDE best describes the data at hand. This question is particularly compelling because identification of the closest representation to the true PDE, while constrained by the functional spaces considered relative to the data at hand, immediately delivers insights to the physics underlying the systems. While building on recent work that uses stepwise regression, we present advances that leverage the variational framework and statistical tests. We also address the influences of variable fidelity and noise in the data.

physics.comp-ph↗

arXiv2019

Embedded Model Error Representation for Bayesian Model Calibration

Model error estimation remains one of the key challenges in uncertainty quantification and predictive science. For computational models of complex physical systems, model error, also known as structural error or model inadequacy, is often the largest contributor to the overall predictive uncertainty. This work builds on a recently developed framework of embedded, internal model correction, in order to represent and quantify structural errors, together with model parameters, within a Bayesian inference context. We focus specifically on a Polynomial Chaos representation with additive modification of existing model parameters, enabling a non-intrusive procedure for efficient approximate likelihood construction, model error estimation, and disambiguation of model and data errors' contributions to predictive uncertainty. The framework is demonstrated on several synthetic examples, as well as on a chemical ignition problem.

stat.CO↗

arXiv2018

Compressive sensing adaptation for polynomial chaos expansions

Basis adaptation in Homogeneous Chaos spaces rely on a suitable rotation of the underlying Gaussian germ. Several rotations have been proposed in the literature resulting in adaptations with different convergence properties. In this paper we present a new adaptation mechanism that builds on compressive sensing algorithms, resulting in a reduced polynomial chaos approximation with optimal sparsity. The developed adaptation algorithm consists of a two-step optimization procedure that computes the optimal coefficients and the input projection matrix of a low dimensional chaos expansion with respect to an optimally rotated basis. We demonstrate the attractive features of our algorithm through several numerical examples including the application on Large-Eddy Simulation (LES) calculations of turbulent combustion in a HIFiRE scramjet engine.

stat.ML↗

arXiv2018

Compressive Sensing with Cross-Validation and Stop-Sampling for Sparse Polynomial Chaos Expansions

Compressive sensing is a powerful technique for recovering sparse solutions of underdetermined linear systems, which is often encountered in uncertainty quantification analysis of expensive and high-dimensional physical models. We perform numerical investigations employing several compressive sensing solvers that target the unconstrained LASSO formulation, with a focus on linear systems that arise in the construction of polynomial chaos expansions. With core solvers of l1_ls, SpaRSA, CGIST, FPC_AS, and ADMM, we develop techniques to mitigate overfitting through an automated selection of regularization constant based on cross-validation, and a heuristic strategy to guide the stop-sampling decision. Practical recommendations on parameter settings for these techniques are provided and discussed. The overall method is applied to a series of numerical examples of increasing complexity, including large eddy simulations of supersonic turbulent jet-in-crossflow involving a 24-dimensional input. Through empirical phase-transition diagrams and convergence plots, we illustrate sparse recovery performance under structures induced by polynomial chaos, accuracy and computational tradeoffs between polynomial bases of different degrees, and practicability of conducting compressive sensing for a realistic, high-dimensional physical application. Across test cases studied in this paper, we find ADMM to have demonstrated empirical advantages through consistent lower errors and faster computational times.

stat.CO↗