We present the neural-integrated meshfree (NIM) method, a differentiable programming-based hybrid meshfree approach within the field of computational mechanics. NIM seamlessly integrates traditional physics-based meshfree discretization techniques with deep learning architectures. It employs a hybrid approximation scheme, NeuroPU, to effectively represent the solution by combining continuous DNN representations with partition of unity (PU) basis functions associated with the underlying spatial discretization. This neural-numerical hybridization not only enhances the solution representation through functional space decomposition but also reduces both the size of DNN model and the need for spatial gradient computations based on automatic differentiation, leading to a significant improvement in training efficiency. Under the NIM framework, we propose two truly meshfree solvers: the strong form-based NIM (S-NIM) and the local variational form-based NIM (V-NIM). In the S-NIM solver, the strong-form governing equation is directly considered in the loss function, while the V-NIM solver employs a local Petrov-Galerkin approach that allows the construction of variational residuals based on arbitrary overlapping subdomains. This ensures both the satisfaction of underlying physics and the preservation of meshfree property. We perform extensive numerical experiments on both stationary and transient benchmark problems to assess the effectiveness of the proposed NIM methods in terms of accuracy, scalability, generalizability, and convergence properties. Moreover, comparative analysis with other physics-informed machine learning methods demonstrates that NIM, especially V-NIM, significantly enhances both accuracy and efficiency in end-to-end predictive capabilities.
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Advances in survival analysis have facilitated unprecedented flexibility in data modeling, yet there remains a lack of tools for graphically illustrating the influence of continuous covariates on predicted survival outcomes. We propose the utilization of a colored contour plot to depict the predicted survival probabilities over time, and provide a Shiny app and R package as implementations of this tool. Our approach is capable of supporting conventional models, including the Cox and Fine-Gray models. However, its capability shines when coupled with cutting-edge machine learning models such as random survival forests and deep neural networks.
Insights: - The human-centered AI (HCAI) approach and the sociotechnical systems (STS) theory share the same goal: ensuring that new technologies such as AI best serve humans in a sociotechnical environment. - HCAI practice needs to fully embrace sociotechnical systems thinking, while traditional STS needs to evolve to address the emerging characteristics of AI technology. - We propose a conceptual framework for intelligent sociotechnical systems (iSTS) to enhance traditional STS theory in the AI era. - Based on iSTS, we further propose a sociotechnical-based hierarchical HCAI approach as a paradigmatic extension to existing HCAI practice, further advancing HCAI practice.
Adversarial generative models, such as Generative Adversarial Networks (GANs), are widely applied for generating various types of data, i.e., images, text, and audio. Accordingly, its promising performance has led to the GAN-based adversarial attack methods in the white-box and black-box attack scenarios. The importance of transferable black-box attacks lies in their ability to be effective across different models and settings, more closely aligning with real-world applications. However, it remains challenging to retain the performance in terms of transferable adversarial examples for such methods. Meanwhile, we observe that some enhanced gradient-based transferable adversarial attack algorithms require prolonged time for adversarial sample generation. Thus, in this work, we propose a novel algorithm named GE-AdvGAN to enhance the transferability of adversarial samples whilst improving the algorithm's efficiency. The main approach is via optimising the training process of the generator parameters. With the functional and characteristic similarity analysis, we introduce a novel gradient editing (GE) mechanism and verify its feasibility in generating transferable samples on various models. Moreover, by exploring the frequency domain information to determine the gradient editing direction, GE-AdvGAN can generate highly transferable adversarial samples while minimizing the execution time in comparison to the state-of-the-art transferable adversarial attack algorithms. The performance of GE-AdvGAN is comprehensively evaluated by large-scale experiments on different datasets, which results demonstrate the superiority of our algorithm. The code for our algorithm is available at: //github.com/LMBTough/GE-advGAN
Physics-informed neural networks (PINNs) have shown remarkable prospects in the solving the forward and inverse problems involving partial differential equations (PDEs). The method embeds PDEs into the neural network by calculating PDE loss at a series of collocation points, providing advantages such as meshfree and more convenient adaptive sampling. However, when solving PDEs using nonuniform collocation points, PINNs still face challenge regarding inefficient convergence of PDE residuals or even failure. In this work, we first analyze the ill-conditioning of the PDE loss in PINNs under nonuniform collocation points. To address the issue, we define volume-weighted residual and propose volume-weighted physics-informed neural networks (VW-PINNs). Through weighting the PDE residuals by the volume that the collocation points occupy within the computational domain, we embed explicitly the spatial distribution characteristics of collocation points in the residual evaluation. The fast and sufficient convergence of the PDE residuals for the problems involving nonuniform collocation points is guaranteed. Considering the meshfree characteristics of VW-PINNs, we also develop a volume approximation algorithm based on kernel density estimation to calculate the volume of the collocation points. We verify the universality of VW-PINNs by solving the forward problems involving flow over a circular cylinder and flow over the NACA0012 airfoil under different inflow conditions, where conventional PINNs fail; By solving the Burgers' equation, we verify that VW-PINNs can enhance the efficiency of existing the adaptive sampling method in solving the forward problem by 3 times, and can reduce the relative error of conventional PINNs in solving the inverse problem by more than one order of magnitude.
Scattering networks yield powerful and robust hierarchical image descriptors which do not require lengthy training and which work well with very few training data. However, they rely on sampling the scale dimension. Hence, they become sensitive to scale variations and are unable to generalize to unseen scales. In this work, we define an alternative feature representation based on the Riesz transform. We detail and analyze the mathematical foundations behind this representation. In particular, it inherits scale equivariance from the Riesz transform and completely avoids sampling of the scale dimension. Additionally, the number of features in the representation is reduced by a factor four compared to scattering networks. Nevertheless, our representation performs comparably well for texture classification with an interesting addition: scale equivariance. Our method yields superior performance when dealing with scales outside of those covered by the training dataset. The usefulness of the equivariance property is demonstrated on the digit classification task, where accuracy remains stable even for scales four times larger than the one chosen for training. As a second example, we consider classification of textures.
The frontier of quantum computing (QC) simulation on classical hardware is quickly reaching the hard scalability limits for computational feasibility. Nonetheless, there is still a need to simulate large quantum systems classically, as the Noisy Intermediate Scale Quantum (NISQ) devices are yet to be considered fault tolerant and performant enough in terms of operations per second. Each of the two main exact simulation techniques, state vector and tensor network simulators, boasts specific limitations. The exponential memory requirement of state vector simulation, when compared to the qubit register sizes of currently available quantum computers, quickly saturates the capacity of the top HPC machines currently available. Tensor network contraction approaches, which encode quantum circuits into tensor networks and then contract them over an output bit string to obtain its probability amplitude, still fall short of the inherent complexity of finding an optimal contraction path, which maps to a max-cut problem on a dense mesh, a notably NP-hard problem. This article aims at investigating the limits of current state-of-the-art simulation techniques on a test bench made of eight widely used quantum subroutines, each in 31 different configurations, with special emphasis on performance. We then correlate the performance measures of the simulators with the metrics that characterise the benchmark circuits, identifying the main reasons behind the observed performance trend. From our observations, given the structure of a quantum circuit and the number of qubits, we highlight how to select the best simulation strategy, obtaining a speedup of up to an order of magnitude.
In this paper, we explore adaptive inference based on variational Bayes. Although several studies have been conducted to analyze the contraction properties of variational posteriors, there is still a lack of a general and computationally tractable variational Bayes method that performs adaptive inference. To fill this gap, we propose a novel adaptive variational Bayes framework, which can operate on a collection of models. The proposed framework first computes a variational posterior over each individual model separately and then combines them with certain weights to produce a variational posterior over the entire model. It turns out that this combined variational posterior is the closest member to the posterior over the entire model in a predefined family of approximating distributions. We show that the adaptive variational Bayes attains optimal contraction rates adaptively under very general conditions. We also provide a methodology to maintain the tractability and adaptive optimality of the adaptive variational Bayes even in the presence of an enormous number of individual models, such as sparse models. We apply the general results to several examples, including deep learning and sparse factor models, and derive new and adaptive inference results. In addition, we characterize an implicit regularization effect of variational Bayes and show that the adaptive variational posterior can utilize this.
Artificial neural networks thrive in solving the classification problem for a particular rigid task, acquiring knowledge through generalized learning behaviour from a distinct training phase. The resulting network resembles a static entity of knowledge, with endeavours to extend this knowledge without targeting the original task resulting in a catastrophic forgetting. Continual learning shifts this paradigm towards networks that can continually accumulate knowledge over different tasks without the need to retrain from scratch. We focus on task incremental classification, where tasks arrive sequentially and are delineated by clear boundaries. Our main contributions concern 1) a taxonomy and extensive overview of the state-of-the-art, 2) a novel framework to continually determine the stability-plasticity trade-off of the continual learner, 3) a comprehensive experimental comparison of 11 state-of-the-art continual learning methods and 4 baselines. We empirically scrutinize method strengths and weaknesses on three benchmarks, considering Tiny Imagenet and large-scale unbalanced iNaturalist and a sequence of recognition datasets. We study the influence of model capacity, weight decay and dropout regularization, and the order in which the tasks are presented, and qualitatively compare methods in terms of required memory, computation time, and storage.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.
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