arXiv subjects

Ruda Zhang

Publications and source records attributed to Ruda Zhang.

At least 19 recordsLinked to original sources

arXiv2026

Calibrating Scientific Foundation Models with Inference-Time Stochastic Attention

Transformer-based scientific foundation models are increasingly deployed in high-stakes settings, but current architectures give deterministic outputs and provide limited support for calibrated predictive uncertainty. We propose Stochastic Attention, a sample average lightweight inference-time modification that randomizes attention by replacing softmax weights with normalized multinomial samples controlled by a single concentration parameter, and produces predictive ensembles without retraining. To set this parameter, we introduce a calibration objective that matches the stochastic attention output with the target, yielding an efficient univariate post-hoc tuning problem. We evaluate this mechanism on scientific foundation models for weather and time-series forecasting, as well as several regression tasks. Across benchmarks against uncertainty-aware baselines, we find that Sample Average Stochastic Attention achieves the strongest native calibration and the sharpest prediction intervals at comparable calibration, with adaptation costs nearly three orders of magnitude lower than the next-best baseline.

cs.LG↗

arXiv2025

Achieving high-performance polarization-independent nonreciprocal thermal radiation with pattern-free heterostructures

Many advanced energy harvesting technologies rely on advanced control of thermal emission. Recently, it has been shown that the emissivity and absorptivity of thermal emitters can be controlled independently in nonreciprocal emitters. While significant progress has been made in engineering these nonreciprocal thermal emitters, realizing a highly efficient, pattern-free emitter capable of supporting dual-polarization nonreciprocal emission remains a challenging task. Existing solutions are largely based on metamaterials and exhibit polarization-dependent behavior. This work proposes pattern-free multilayer heterostructures combining magneto-optical and magnetic Weyl semimetal materials and systematically evaluates their nonreciprocal emission performance for p- and s-polarized waves. The findings show that omnidirectional polarization-independent nonreciprocity can be achieved utilizing multilayer structures with different magnetization directions that do not follow simple vector summation. To further enhance the performance, Pareto optimization is employed to tune the key design parameters, enabling the maximization of nonreciprocal thermal emission in a given wavelength range. This approach offers a versatile strategy for designing high-performance thermal emitters tailored for multi-objective optical functionalities.

physics.optics↗

arXiv2025

Nonparametric Stochastic Subspaces via the Bootstrap for Characterizing Model Error

Reliable forward uncertainty quantification in engineering requires methods that account for aleatory and epistemic uncertainties. In many applications, epistemic effects arising from uncertain parameters and model form dominate prediction error and strongly influence engineering decisions. Because distinguishing and representing each source separately is often infeasible, their combined effect is typically analyzed using a unified model-error framework. Model error directly affects model credibility and predictive reliability; yet its characterization remains challenging. To address this need, we introduce a bootstrap-based stochastic subspace model for characterizing model error in the stochastic reduced-order modeling framework. Given a snapshot matrix of state vectors, the method leverages the empirical data distribution to induce a sampling distribution over principal subspaces for reduced order modeling. The resulting stochastic model enables improved characterization of model error in computational mechanics compared with existing approaches. The method offers several advantages: (1) it is assumption-free and leverages the empirical data distribution; (2) it enforces linear constraints (such as boundary conditions) by construction; (3) it requires only one hyperparameter, significantly simplifying the training process; and (4) its algorithm is straightforward to implement. We evaluate the method's performance against existing approaches using numerical examples in computational mechanics and structural dynamics.

cs.CE↗

arXiv2025

Bayesian Optimization under Uncertainty for Training a Scale Parameter in Stochastic Models

Hyperparameter tuning is a challenging problem especially when the system itself involves uncertainty. Due to noisy function evaluations, optimization under uncertainty can be computationally expensive. In this paper, we present a novel Bayesian optimization framework tailored for hyperparameter tuning under uncertainty, with a focus on optimizing a scale- or precision-type parameter in stochastic models. The proposed method employs a statistical surrogate for the underlying random variable, enabling analytical evaluation of the expectation operator. Moreover, we derive a closed-form expression for the optimizer of the random acquisition function, which significantly reduces computational cost per iteration. Compared with a conventional one-dimensional Monte Carlo-based optimization scheme, the proposed approach requires 40 times fewer data points, resulting in up to a 40-fold reduction in computational cost. We demonstrate the effectiveness of the proposed method through two numerical examples in computational engineering.

cs.LG↗

arXiv2025

Sampling from Gaussian Processes: A Tutorial and Applications in Global Sensitivity Analysis and Optimization

High-fidelity simulations and physical experiments are essential for engineering analysis and design, yet their high cost often makes two critical tasks--global sensitivity analysis (GSA) and optimization--prohibitively expensive. This limitation motivates the common use of Gaussian processes (GPs) as proxy regression models that provide uncertainty-aware predictions from a limited number of high-quality observations. GPs naturally enable efficient sampling strategies that support informed decision-making under uncertainty by extracting information from a subset of possible functions for the model of interest. However, direct sampling from GPs is inefficient due to their infinite-dimensional nature and the high cost associated with large covariance matrix operations. Despite their popularity in machine learning and statistics communities, sampling from GPs has received little attention in the community of engineering optimization. In this paper, we present the formulation and detailed implementation of two notable sampling methods--random Fourier features and pathwise conditioning--for generating posterior samples from GPs at reduced computational cost. Alternative approaches are briefly described. Importantly, we detail how the generated samples can be applied in GSA, single-objective optimization, and multi-objective optimization. We show successful applications of these sampling methods through a series of numerical examples.

cs.LG↗

arXiv2025

Stochastic Subspace via Probabilistic Principal Component Analysis for Characterizing Model Error

This paper proposes a probabilistic model of subspaces based on the probabilistic principal component analysis (PCA). Given a sample of vectors in the embedding space -- commonly known as a snapshot matrix -- this method uses quantities derived from the probabilistic PCA to construct distributions of the sample matrix, as well as the principal subspaces. It is applicable to projection-based reduced-order modeling methods, such as proper orthogonal decomposition and related model reduction methods. The stochastic subspace thus constructed can be used, for example, to characterize model-form uncertainty in computational mechanics. The proposed method has multiple desirable properties: (1) it is naturally justified by the probabilistic PCA and has analytic forms for the induced random matrix models; (2) it satisfies linear constraints, such as boundary conditions of all kinds, by default; (3) it has only one hyperparameter, which significantly simplifies training; and (4) its algorithm is very easy to implement. We demonstrate the performance of the proposed method via several numerical examples in computational mechanics and structural dynamics.

cs.CE↗

arXiv2024

Multi-fidelity Machine Learning for Uncertainty Quantification and Optimization

In system analysis and design optimization, multiple computational models are typically available to represent a given physical system. These models can be broadly classified as high-fidelity models, which provide highly accurate predictions but require significant computational resources, and low-fidelity models, which are computationally efficient but less accurate. Multi-fidelity methods integrate high- and low-fidelity models to balance computational cost and predictive accuracy. This perspective paper provides an in-depth overview of the emerging field of machine learning-based multi-fidelity methods, with a particular emphasis on uncertainty quantification and optimization. For uncertainty quantification, a particular focus is on multi-fidelity graph neural networks, compared with multi-fidelity polynomial chaos expansion. For optimization, our emphasis is on multi-fidelity Bayesian optimization, offering a unified perspective on multi-fidelity priors and proposing an application strategy when the objective function is an integral or a weighted sum. We highlight the current state of the art, identify critical gaps in the literature, and outline key research opportunities in this evolving field.

cs.LG↗

arXiv2024

Optimizing Posterior Samples for Bayesian Optimization via Rootfinding

Bayesian optimization devolves the global optimization of a costly objective function to the global optimization of a sequence of acquisition functions. This inner-loop optimization can be catastrophically difficult if it involves posterior sample paths, especially in higher dimensions. We introduce an efficient global optimization strategy for posterior samples based on global rootfinding. It provides gradient-based optimizers with two sets of judiciously selected starting points, designed to combine exploration and exploitation. The number of starting points can be kept small without sacrificing optimization quality. Remarkably, even with just one point from each set, the global optimum is discovered most of the time. The algorithm scales practically linearly to high dimensions, breaking the curse of dimensionality. For Gaussian process Thompson sampling (GP-TS), we demonstrate remarkable improvement in both inner- and outer-loop optimization, surprisingly outperforming alternatives like EI and GP-UCB in most cases. Our approach also improves the performance of other posterior sample-based acquisition functions, such as variants of entropy search. Furthermore, we propose a sample-average formulation of GP-TS, which has a parameter to explicitly control exploitation and can be computed at the cost of one posterior sample. Our implementation is available at https://github.com/UQUH/TSRoots .

cs.LG↗

arXiv2024

Gaussian Process Thompson Sampling via Rootfinding

Thompson sampling (TS) is a simple, effective stochastic policy in Bayesian decision making. It samples the posterior belief about the reward profile and optimizes the sample to obtain a candidate decision. In continuous optimization, the posterior of the objective function is often a Gaussian process (GP), whose sample paths have numerous local optima, making their global optimization challenging. In this work, we introduce an efficient global optimization strategy for GP-TS that carefully selects starting points for gradient-based multi-start optimizers. It identifies all local optima of the prior sample via univariate global rootfinding, and optimizes the posterior sample using a differentiable, decoupled representation. We demonstrate remarkable improvement in the global optimization of GP posterior samples, especially in high dimensions. This leads to dramatic improvements in the overall performance of Bayesian optimization using GP-TS acquisition functions, surprisingly outperforming alternatives like GP-UCB and EI.

cs.LG↗

arXiv2024

Automated design of nonreciprocal thermal emitters via Bayesian optimization

Nonreciprocal thermal emitters that break Kirchhoff's law of thermal radiation promise exciting applications for thermal and energy applications. The design of the bandwidth and angular range of the nonreciprocal effect, which directly affects the performance of nonreciprocal emitters, typically relies on physical intuition. In this study, we present a general numerical approach to maximize the nonreciprocal effect. We choose doped magneto-optic materials and magnetic Weyl semimetal materials as model materials and focus on pattern-free multilayer structures. The optimization randomly starts from a less effective structure and incrementally improves the broadband nonreciprocity through the combination of Bayesian optimization and reparameterization. Optimization results show that the proposed approach can discover structures that can achieve broadband nonreciprocal emission at wavelengths from 5 to 40 micrometers using only a fewer layers, significantly outperforming current state-of-the-art designs based on intuition in terms of both performance and simplicity.

cond-mat.mtrl-sci↗

arXiv2024

Digital Twins and Civil Engineering Phases: Reorienting Adoption Strategies

Digital twin (DT) technology has received immense attention over the years due to the promises it presents to various stakeholders in science and engineering. As a result, different thematic areas of DT have been explored. This is no different in specific fields such as manufacturing, automation, oil and gas, and civil engineering, leading to fragmented approaches for field-specific applications. The civil engineering industry is further disadvantaged in this regard as it relies on external techniques by other engineering fields for its DT adoption. A rising consequence of these extensions is a concentrated application of DT to the operations and maintenance phase. On another spectrum, Building Information Modeling (BIM) is pervasively utilized in the planning/design phase, and the transient nature of the construction phase remains a challenge for its DT adoption. In this paper, we present a phase-based development of DT in the Architecture, Engineering, and Construction industry. We commence by presenting succinct expositions on DT as a concept and as a service, and establish a five-level scale system. Furthermore, we present separately a systematic literature review of the conventional techniques employed at each civil engineering phase. In this regard, we identified enabling technologies such as computer vision for extended sensing and the Internet of Things for reliable integration. Ultimately, we attempt to reveal DT as an important tool across the entire life cycle of civil engineering projects, and nudge researchers to think more holistically in their quest for the integration of DT for civil engineering applications.

cs.CE↗

arXiv2024

Epsilon-Greedy Thompson Sampling to Bayesian Optimization

Bayesian optimization (BO) has become a powerful tool for solving simulation-based engineering optimization problems thanks to its ability to integrate physical and mathematical understandings, consider uncertainty, and address the exploitation-exploration dilemma. Thompson sampling (TS) is a preferred solution for BO to handle the exploitation-exploration trade-off. While it prioritizes exploration by generating and minimizing random sample paths from probabilistic models -- a fundamental ingredient of BO -- TS weakly manages exploitation by gathering information about the true objective function after it obtains new observations. In this work, we improve the exploitation of TS by incorporating the $\varepsilon$-greedy policy, a well-established selection strategy in reinforcement learning. We first delineate two extremes of TS, namely the generic TS and the sample-average TS. The former promotes exploration, while the latter favors exploitation. We then adopt the $\varepsilon$-greedy policy to randomly switch between these two extremes. Small and large values of $\varepsilon$ govern exploitation and exploration, respectively. By minimizing two benchmark functions and solving an inverse problem of a steel cantilever beam, we empirically show that $\varepsilon$-greedy TS equipped with an appropriate $\varepsilon$ is more robust than its two extremes, matching or outperforming the better of the generic TS and the sample-average TS.

cs.LG↗

arXiv2023

Multi-fidelity Bayesian Optimization: A Review

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

cs.CE↗

arXiv2021

Drivers learn city-scale dynamic equilibrium

Understanding driver behavior in on-demand mobility services is crucial for designing efficient and sustainable transport models. Drivers' delivery strategy is well understood, but their search strategy and learning process still lack an empirically validated model. Here we provide a game-theoretic model of driver search strategy and learning dynamics, interpret the collective outcome in a thermodynamic framework, and verify its various implications empirically. We capture driver search strategies in a multi-market oligopoly model, which has a unique Nash equilibrium and is globally asymptotically stable. The equilibrium can therefore be obtained via heuristic learning rules where drivers pursue the incentive gradient or simply imitate others. To help understand city-scale phenomena, we offer a macroscopic view with the laws of thermodynamics. With 870 million trips of over 50k drivers in New York City, we show that the equilibrium well explains the spatiotemporal patterns of driver search behavior, and estimate an empirical constitutive relation. We find that new drivers learn the equilibrium within a year, and those who stay longer learn better. The collective response to new competition is also as predicted. Among empirical studies of driver strategy in on-demand services, our work examines the longest period, the most trips, and is the largest for taxi industry.

physics.soc-ph↗

arXiv2021

Gaussian Process Subspace Regression for Model Reduction

Subspace-valued functions arise in a wide range of problems, including parametric reduced order modeling (PROM). In PROM, each parameter point can be associated with a subspace, which is used for Petrov-Galerkin projections of large system matrices. Previous efforts to approximate such functions use interpolations on manifolds, which can be inaccurate and slow. To tackle this, we propose a novel Bayesian nonparametric model for subspace prediction: the Gaussian Process Subspace regression (GPS) model. This method is extrinsic and intrinsic at the same time: with multivariate Gaussian distributions on the Euclidean space, it induces a joint probability model on the Grassmann manifold, the set of fixed-dimensional subspaces. The GPS adopts a simple yet general correlation structure, and a principled approach for model selection. Its predictive distribution admits an analytical form, which allows for efficient subspace prediction over the parameter space. For PROM, the GPS provides a probabilistic prediction at a new parameter point that retains the accuracy of local reduced models, at a computational complexity that does not depend on system dimension, and thus is suitable for online computation. We give four numerical examples to compare our method to subspace interpolation, as well as two methods that interpolate local reduced models. Overall, GPS is the most data efficient, more computationally efficient than subspace interpolation, and gives smooth predictions with uncertainty quantification.

math.ST↗

arXiv2020

Multi-market Oligopoly of Equal Capacity

We consider a variant of Cournot competition, where multiple firms allocate the same amount of resource across multiple markets. We prove that the game has a unique pure-strategy Nash equilibrium (NE), which is symmetric and is characterized by the maximal point of a "potential function". The NE is globally asymptotically stable under the gradient adjustment process, and is not socially optimal in general. An application is in transportation, where drivers allocate time over a street network.

math.OC↗

arXiv2020

Normal-bundle Bootstrap

Probabilistic models of data sets often exhibit salient geometric structure. Such a phenomenon is summed up in the manifold distribution hypothesis, and can be exploited in probabilistic learning. Here we present normal-bundle bootstrap (NBB), a method that generates new data which preserve the geometric structure of a given data set. Inspired by algorithms for manifold learning and concepts in differential geometry, our method decomposes the underlying probability measure into a marginalized measure on a learned data manifold and conditional measures on the normal spaces. The algorithm estimates the data manifold as a density ridge, and constructs new data by bootstrapping projection vectors and adding them to the ridge. We apply our method to the inference of density ridge and related statistics, and data augmentation to reduce overfitting.

stat.ML↗

arXiv2020

Newton retraction as approximate geodesics on submanifolds

Efficient approximation of geodesics is crucial for practical algorithms on manifolds. Here we introduce a class of retractions on submanifolds, induced by a foliation of the ambient manifold. They match the projective retraction to the third order and thus match the exponential map to the second order. In particular, we show that Newton retraction (NR) is always stabler than the popular approach known as oblique projection or orthographic retraction: per Kantorovich-type convergence theorems, the superlinear convergence regions of NR include those of the latter. We also show that NR always has a lower computational cost. The preferable properties of NR are useful for optimization, sampling, and many other statistical problems on manifolds.

math.NA↗