Xiaoge Zhang

Adam Thelen, Xiaoge Zhang, Olga Fink et al.

As an emerging technology in the era of Industry 4.0, digital twin is gaining unprecedented attention because of its promise to further optimize process design, quality control, health monitoring, decision and policy making, and more, by comprehensively modeling the physical world as a group of interconnected digital models. In a two-part series of papers, we examine the fundamental role of different modeling techniques, twinning enabling technologies, and uncertainty quantification and optimization methods commonly used in digital twins. This second paper presents a literature review of key enabling technologies of digital twins, with an emphasis on uncertainty quantification, optimization methods, open source datasets and tools, major findings, challenges, and future directions. Discussions focus on current methods of uncertainty quantification and optimization and how they are applied in different dimensions of a digital twin. Additionally, this paper presents a case study where a battery digital twin is constructed and tested to illustrate some of the modeling and twinning methods reviewed in this two-part review. Code and preprocessed data for generating all the results and figures presented in the case study are available on GitHub.

Jing-Xiao Liao, Sheng-Lai Wei, Chen-Long Xie et al.

Deep learning has achieved remarkable success in the field of bearing fault diagnosis. However, this success comes with larger models and more complex computations, which cannot be transferred into industrial fields requiring models to be of high speed, strong portability, and low power consumption. In this paper, we propose a lightweight and deployable model for bearing fault diagnosis, referred to as BearingPGA-Net, to address these challenges. Firstly, aided by a well-trained large model, we train BearingPGA-Net via decoupled knowledge distillation. Despite its small size, our model demonstrates excellent fault diagnosis performance compared to other lightweight state-of-the-art methods. Secondly, we design an FPGA acceleration scheme for BearingPGA-Net using Verilog. This scheme involves the customized quantization and designing programmable logic gates for each layer of BearingPGA-Net on the FPGA, with an emphasis on parallel computing and module reuse to enhance the computational speed. To the best of our knowledge, this is the first instance of deploying a CNN-based bearing fault diagnosis model on an FPGA. Experimental results reveal that our deployment scheme achieves over 200 times faster diagnosis speed compared to CPU, while achieving a lower-than-0.4\% performance drop in terms of F1, Recall, and Precision score on our independently-collected bearing dataset. Our code is available at \url{https://github.com/asdvfghg/BearingPGA-Net}.

Adam Thelen, Xiaoge Zhang, Olga Fink et al.

As an emerging technology in the era of Industry 4.0, digital twin is gaining unprecedented attention because of its promise to further optimize process design, quality control, health monitoring, decision and policy making, and more, by comprehensively modeling the physical world as a group of interconnected digital models. In a two-part series of papers, we examine the fundamental role of different modeling techniques, twinning enabling technologies, and uncertainty quantification and optimization methods commonly used in digital twins. This first paper presents a thorough literature review of digital twin trends across many disciplines currently pursuing this area of research. Then, digital twin modeling and twinning enabling technologies are further analyzed by classifying them into two main categories: physical-to-virtual, and virtual-to-physical, based on the direction in which data flows. Finally, this paper provides perspectives on the trajectory of digital twin technology over the next decade, and introduces a few emerging areas of research which will likely be of great use in future digital twin research. In part two of this review, the role of uncertainty quantification and optimization are discussed, a battery digital twin is demonstrated, and more perspectives on the future of digital twin are shared.

Robab Aghazadeh-Chakherlou, Qing Guo, Siddartha Khastgir et al.

Large Language Models (LLMs) are increasingly deployed across diverse domains, raising the need for rigorous reliability assessment methods. Existing benchmark-based evaluations primarily offer descriptive statistics of model accuracy over datasets, providing limited insight into the probabilistic behavior of LLMs under real operational conditions. This paper introduces HIP-LLM, a Hierarchical Imprecise Probability framework for modeling and inferring LLM reliability. Building upon the foundations of software reliability engineering, HIP-LLM defines LLM reliability as the probability of failure-free operation over a specified number of future tasks under a given Operational Profile (OP). HIP-LLM represents dependencies across (sub-)domains hierarchically, enabling multi-level inference from subdomain to system-level reliability. HIP-LLM embeds imprecise priors to capture epistemic uncertainty and incorporates OPs to reflect usage contexts. It derives posterior reliability envelopes that quantify uncertainty across priors and data. Experiments on multiple benchmark datasets demonstrate that HIP-LLM offers a more accurate and standardized reliability characterization than existing benchmark and state-of-the-art approaches. A publicly accessible repository of HIP-LLM is provided.

Xiaoge Zhang, Xiao-Lin Wang, Fenglei Fan et al.

In this paper, we develop a generic methodology to encode hierarchical causality structure among observed variables into a neural network in order to improve its predictive performance. The proposed methodology, called causality-informed neural network (CINN), leverages three coherent steps to systematically map the structural causal knowledge into the layer-to-layer design of neural network while strictly preserving the orientation of every causal relationship. In the first step, CINN discovers causal relationships from observational data via directed acyclic graph (DAG) learning, where causal discovery is recast as a continuous optimization problem to avoid the combinatorial nature. In the second step, the discovered hierarchical causality structure among observed variables is systematically encoded into neural network through a dedicated architecture and customized loss function. By categorizing variables in the causal DAG as root, intermediate, and leaf nodes, the hierarchical causal DAG is translated into CINN with a one-to-one correspondence between nodes in the causal DAG and units in the CINN while maintaining the relative order among these nodes. Regarding the loss function, both intermediate and leaf nodes in the DAG graph are treated as target outputs during CINN training so as to drive co-learning of causal relationships among different types of nodes. As multiple loss components emerge in CINN, we leverage the projection of conflicting gradients to mitigate gradient interference among the multiple learning tasks. Computational experiments across a broad spectrum of UCI data sets demonstrate substantial advantages of CINN in predictive performance over other state-of-the-art methods. In addition, an ablation study underscores the value of integrating structural and quantitative causal knowledge in enhancing the neural network's predictive performance incrementally.

Pingping Dong, Xiao-Lin Wang, Indranil Bose et al.

Accurate and reliable prediction has profound implications to a wide range of applications. In this study, we focus on an instance of spatio-temporal learning problem--traffic prediction--to demonstrate an advanced deep learning model developed for making accurate and reliable forecast. Despite the significant progress in traffic prediction, limited studies have incorporated both explicit and implicit traffic patterns simultaneously to improve prediction performance. Meanwhile, the variability nature of traffic states necessitates quantifying the uncertainty of model predictions in a statistically principled way; however, extant studies offer no provable guarantee on the statistical validity of confidence intervals in reflecting its actual likelihood of containing the ground truth. In this paper, we propose an end-to-end traffic prediction framework that leverages three primary components to generate accurate and reliable traffic predictions: dynamic causal structure learning for discovering implicit traffic patterns from massive traffic data, causally-aware spatio-temporal multi-graph convolution network (CASTMGCN) for learning spatio-temporal dependencies, and conformal prediction for uncertainty quantification. CASTMGCN fuses several graphs that characterize different important aspects of traffic networks and an auxiliary graph that captures the effect of exogenous factors on the road network. On this basis, a conformal prediction approach tailored to spatio-temporal data is further developed for quantifying the uncertainty in node-wise traffic predictions over varying prediction horizons. Experimental results on two real-world traffic datasets demonstrate that the proposed method outperforms several state-of-the-art models in prediction accuracy; moreover, it generates more efficient prediction regions than other methods while strictly satisfying the statistical validity in coverage.

Zhengyu Fang, Xiaoge Zhang, Anyin Zhao et al.

In this paper, we review recent developments and the role of Graph Neural Networks (GNNs) in computational drug discovery, including molecule generation, molecular property prediction, and drug-drug interaction prediction. By summarizing the most recent developments in this area, we underscore the capabilities of GNNs to comprehend intricate molecular patterns, while exploring both their current and prospective applications. We initiate our discussion by examining various molecular representations, followed by detailed discussions and categorization of existing GNN models based on their input types and downstream application tasks. We also collect a list of commonly used benchmark datasets for a variety of applications. We conclude the paper with brief discussions and summarize common trends in this important research area.

Jing-Xiao Liao, Chao He, Jipu Li et al.

Blind deconvolution (BD) has been demonstrated as an efficacious approach for extracting bearing fault-specific features from vibration signals under strong background noise. Despite BD's desirable feature in adaptability and mathematical interpretability, a significant challenge persists: How to effectively integrate BD with fault-diagnosing classifiers? This issue arises because the traditional BD method is solely designed for feature extraction with its own optimizer and objective function. When BD is combined with downstream deep learning classifiers, the different learning objectives will be in conflict. To address this problem, this paper introduces classifier-guided BD (ClassBD) for joint learning of BD-based feature extraction and deep learning-based fault classification. Firstly, we present a time and frequency neural BD that employs neural networks to implement conventional BD, thereby facilitating the seamless integration of BD and the deep learning classifier for co-optimization of model parameters. Subsequently, we develop a unified framework to use a deep learning classifier to guide the learning of BD filters. In addition, we devise a physics-informed loss function composed of kurtosis, $l_2/l_4$ norm, and a cross-entropy loss to jointly optimize the BD filters and deep learning classifier. Consequently, the fault labels provide useful information to direct BD to extract features that distinguish classes amidst strong noise. To the best of our knowledge, this is the first of its kind that BD is successfully applied to bearing fault diagnosis. Experimental results from three datasets demonstrate that ClassBD outperforms other state-of-the-art methods under noisy conditions.

Xiaoge Zhang, Tao Wang, Chao Yan et al.

Ensuring trustworthiness is fundamental to the development of artificial intelligence (AI) that is considered societally responsible, particularly in cancer diagnostics, where a misdiagnosis can have dire consequences. Current digital pathology AI models lack systematic solutions to address trustworthiness concerns arising from model limitations and data discrepancies between model deployment and development environments. To address this issue, we developed TRUECAM, a framework designed to ensure both data and model trustworthiness in non-small cell lung cancer subtyping with whole-slide images. TRUECAM integrates 1) a spectral-normalized neural Gaussian process for identifying out-of-scope inputs and 2) an ambiguity-guided elimination of tiles to filter out highly ambiguous regions, addressing data trustworthiness, as well as 3) conformal prediction to ensure controlled error rates. We systematically evaluated the framework across multiple large-scale cancer datasets, leveraging both task-specific and foundation models, illustrate that an AI model wrapped with TRUECAM significantly outperforms models that lack such guidance, in terms of classification accuracy, robustness, interpretability, and data efficiency, while also achieving improvements in fairness. These findings highlight TRUECAM as a versatile wrapper framework for digital pathology AI models with diverse architectural designs, promoting their responsible and effective applications in real-world settings.

Venkat Nemani, Luca Biggio, Xun Huan et al.

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.

Taotao Zhou, Xiaoge Zhang, Enrique Lopez Droguett et al.

In this paper, we leverage the recent advances in physics-informed neural network (PINN) and develop a generic PINN-based framework to assess the reliability of multi-state systems (MSSs). The proposed methodology consists of two major steps. In the first step, we recast the reliability assessment of MSS as a machine learning problem using the framework of PINN. A feedforward neural network with two individual loss groups are constructed to encode the initial condition and state transitions governed by ordinary differential equations (ODEs) in MSS. Next, we tackle the problem of high imbalance in the magnitude of the back-propagated gradients in PINN from a multi-task learning perspective. Particularly, we treat each element in the loss function as an individual task, and adopt a gradient surgery approach named projecting conflicting gradients (PCGrad), where a task's gradient is projected onto the norm plane of any other task that has a conflicting gradient. The gradient projection operation significantly mitigates the detrimental effects caused by the gradient interference when training PINN, thus accelerating the convergence speed of PINN to high-precision solutions to MSS reliability assessment. With the proposed PINN-based framework, we investigate its applications for MSS reliability assessment in several different contexts in terms of time-independent or dependent state transitions and system scales varying from small to medium. The results demonstrate that the proposed PINN-based framework shows generic and remarkable performance in MSS reliability assessment, and the incorporation of PCGrad in PINN leads to substantial improvement in solution quality and convergence speed.

Yang Liu, Xiaoge Zhang, Yong Deng

The user equilibrium in traffic assignment problem is based on the fact that travelers choose the minimum-cost path between every origin-destination pair and on the assumption that such a behavior will lead to an equilibrium of the traffic network. In this paper, we consider this problem when the traffic network links are fuzzy cost. Therefore, a Physarum-type algorithm is developed to unify the Physarum network and the traffic network for taking full of advantage of Physarum Polycephalum's adaptivity in network design to solve the user equilibrium problem. Eventually, some experiments are used to test the performance of this method. The results demonstrate that our approach is competitive when compared with other existing algorithms.

Xiaoge Zhang, Andrew Adamatzky, Xin-She Yang et al.

A supply chain is a system which moves products from a supplier to customers. The supply chains are ubiquitous. They play a key role in all economic activities. Inspired by biological principles of nutrients' distribution in protoplasmic networks of slime mould Physarum polycephalum we propose a novel algorithm for a supply chain design. The algorithm handles the supply networks where capacity investments and product flows are variables. The networks are constrained by a need to satisfy product demands. Two features of the slime mould are adopted in our algorithm. The first is the continuity of a flux during the iterative process, which is used in real-time update of the costs associated with the supply links. The second feature is adaptivity. The supply chain can converge to an equilibrium state when costs are changed. Practicality and flexibility of our algorithm is illustrated on numerical examples.

Xiaoge Zhang, Qi Liu, Yong Hu et al.

This paper presents an adaptive amoeba algorithm to address the shortest path tree (SPT) problem in dynamic graphs. In dynamic graphs, the edge weight updates consists of three categories: edge weight increases, edge weight decreases, the mixture of them. Existing work on this problem solve this issue through analyzing the nodes influenced by the edge weight updates and recompute these affected vertices. However, when the network becomes big, the process will become complex. The proposed method can overcome the disadvantages of the existing approaches. The most important feature of this algorithm is its adaptivity. When the edge weight changes, the proposed algorithm can recognize the affected vertices and reconstruct them spontaneously. To evaluate the proposed adaptive amoeba algorithm, we compare it with the Label Setting algorithm and Bellman-Ford algorithm. The comparison results demonstrate the effectiveness of the proposed method.