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Molecular property prediction has attracted substantial attention recently. Accurate prediction of drug properties relies heavily on effective molecular representations. The structures of chemical compounds are commonly represented as graphs or SMILES sequences. Recent advances in learning drug properties commonly employ Graph Neural Networks (GNNs) based on the graph representation. For the SMILES representation, Transformer-based architectures have been adopted by treating each SMILES string as a sequence of tokens. Because each representation has its own advantages and disadvantages, combining both representations in learning drug properties is a promising direction. We propose a method named Dual-Modality Cross-Attention (DMCA) that can effectively combine the strengths of two representations by employing the cross-attention mechanism. DMCA was evaluated across eight datasets including both classification and regression tasks. Results show that our method achieves the best overall performance, highlighting its effectiveness in leveraging the complementary information from both graph and SMILES modalities.

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.

Lossy compression methods rely on an autoencoder to transform a point cloud into latent points for storage, leaving the inherent redundancy of latent representations unexplored. To reduce redundancy in latent points, we propose a sparse priors guided method that achieves high reconstruction quality, especially at high compression ratios. This is accomplished by a dual-density scheme separately processing the latent points (intended for reconstruction) and the decoupled sparse priors (intended for storage). Our approach features an efficient dual-density data flow that relaxes size constraints on latent points, and hybridizes a progressive conditional diffusion model to encapsulate essential details for reconstruction within the conditions, which are decoupled hierarchically to intra-point and inter-point priors. Specifically, our method encodes the original point cloud into latent points and decoupled sparse priors through separate encoders. Latent points serve as intermediates, while sparse priors act as adaptive conditions. We then employ a progressive attention-based conditional denoiser to generate latent points conditioned on the decoupled priors, allowing the denoiser to dynamically attend to geometric and semantic cues from the priors at each encoding and decoding layer. Additionally, we integrate the local distribution into the arithmetic encoder and decoder to enhance local context modeling of the sparse points. The original point cloud is reconstructed through a point decoder. Compared to state-of-the-art, our method obtains superior rate-distortion trade-off, evidenced by extensive evaluations on the ShapeNet dataset and standard test datasets from MPEG group including 8iVFB, and Owlii.

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.

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.

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.

Deep learning has achieved remarkable success in bearing fault diagnosis. However, its performance oftentimes deteriorates when dealing with highly imbalanced or long-tailed data, while such cases are prevalent in industrial settings because fault is a rare event that occurs with an extremely low probability. Conventional data augmentation methods face fundamental limitations due to the scarcity of samples pertaining to the minority class. In this paper, we propose a supervised contrastive learning approach with a class-aware loss function to enhance the feature extraction capability of neural networks for fault diagnosis. The developed class-weighted contrastive learning quadratic network (CCQNet) consists of a quadratic convolutional residual network backbone, a contrastive learning branch utilizing a class-weighted contrastive loss, and a classifier branch employing logit-adjusted cross-entropy loss. By utilizing class-weighted contrastive loss and logit-adjusted cross-entropy loss, our approach encourages equidistant representation of class features, thereby inducing equal attention on all the classes. We further analyze the superior feature extraction ability of quadratic network by establishing the connection between quadratic neurons and autocorrelation in signal processing. Experimental results on public and proprietary datasets are used to validate the effectiveness of CCQNet, and computational results reveal that CCQNet outperforms SOTA methods in handling extremely imbalanced data substantially.

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}.

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.

The robustness of recommender systems under node injection attacks has garnered significant attention. Recently, GraphRfi, a GNN-based recommender system, was proposed and shown to effectively mitigate the impact of injected fake users. However, we demonstrate that GraphRfi remains vulnerable to attacks due to the supervised nature of its fraudster detection component, where obtaining clean labels is challenging in practice. In particular, we propose a powerful poisoning attack, MetaC, against both GNN-based and MF-based recommender systems. Furthermore, we analyze why GraphRfi fails under such an attack. Then, based on our insights obtained from vulnerability analysis, we design an adaptive fraudster detection module that explicitly considers label uncertainty. This module can serve as a plug-in for different recommender systems, resulting in a robust framework named PDR. Comprehensive experiments show that our defense approach outperforms other benchmark methods under attacks. Overall, our research presents an effective framework for integrating fraudster detection into recommendation systems to achieve adversarial robustness.

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.

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.

Signed social networks are widely used to model the trust relationships among online users in security-sensitive systems such as cryptocurrency trading platforms, where trust prediction plays a critical role. In this paper, we investigate how attackers could mislead trust prediction by secretly manipulating signed networks. To this end, we first design effective poisoning attacks against representative trust prediction models. The attacks are formulated as hard bi-level optimization problems, for which we propose several efficient approximation solutions. However, the resulting basic attacks would severely change the structural semantics (in particular, both local and global balance properties) of a signed network, which makes the attacks prone to be detected by the powerful attack detectors we designed. Given this, we further refine the basic attacks by integrating some conflicting metrics as penalty terms into the objective function. The refined attacks become secrecy-aware, i.e., they can successfully evade attack detectors with high probability while sacrificing little attack performance. We conduct comprehensive experiments to demonstrate that the basic attacks can severely disrupt trust prediction but could be easily detected, and the refined attacks perform almost equally well while evading detection. Overall, our results significantly advance the knowledge in designing more practical attacks, reflecting more realistic threats to current trust prediction models. Moreover, the results also provide valuable insights and guidance for building up robust trust prediction systems.

Inspired by the complexity and diversity of biological neurons, a quadratic neuron is proposed to replace the inner product in the current neuron with a simplified quadratic function. Employing such a novel type of neurons offers a new perspective on developing deep learning. When analyzing quadratic neurons, we find that there exists a function such that a heterogeneous network can approximate it well with a polynomial number of neurons but a purely conventional or quadratic network needs an exponential number of neurons to achieve the same level of error. Encouraged by this inspiring theoretical result on heterogeneous networks, we directly integrate conventional and quadratic neurons in an autoencoder to make a new type of heterogeneous autoencoders. To our best knowledge, it is the first heterogeneous autoencoder that is made of different types of neurons. Next, we apply the proposed heterogeneous autoencoder to unsupervised anomaly detection for tabular data and bearing fault signals. The anomaly detection faces difficulties such as data unknownness, anomaly feature heterogeneity, and feature unnoticeability, which is suitable for the proposed heterogeneous autoencoder. Its high feature representation ability can characterize a variety of anomaly data (heterogeneity), discriminate the anomaly from the normal (unnoticeability), and accurately learn the distribution of normal samples (unknownness). Experiments show that heterogeneous autoencoders perform competitively compared to other state-of-the-art models.

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.