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Correlation coefficients play a pivotal role in quantifying linear relationships between random variables. Yet, their application to time series data is very challenging due to temporal dependencies. This paper introduces a novel approach to estimate the statistical significance of correlation coefficients in time series data, addressing the limitations of traditional methods based on the concept of effective degrees of freedom (or effective sample size, ESS). These effective degrees of freedom represent the independent sample size that would yield comparable test statistics under the assumption of no temporal correlation. We propose to assume a parametric Gaussian form for the autocorrelation function. We show that this assumption, motivated by a Laplace approximation, enables a simple estimator of the ESS that depends only on the temporal derivatives of the time series. Through numerical experiments, we show that the proposed approach yields accurate statistics while significantly reducing computational overhead. In addition, we evaluate the adequacy of our approach on real physiological signals, for assessing the connectivity measures in electrophysiology and detecting correlated arm movements in motion capture data. Our methodology provides a simple tool for researchers working with time series data, enabling robust hypothesis testing in the presence of temporal dependencies.

The universal approximation theorem states that a neural network with one hidden layer can approximate continuous functions on compact sets with any desired precision. This theorem supports using neural networks for various applications, including regression and classification tasks. Furthermore, it is valid for real-valued neural networks and some hypercomplex-valued neural networks such as complex-, quaternion-, tessarine-, and Clifford-valued neural networks. However, hypercomplex-valued neural networks are a type of vector-valued neural network defined on an algebra with additional algebraic or geometric properties. This paper extends the universal approximation theorem for a wide range of vector-valued neural networks, including hypercomplex-valued models as particular instances. Precisely, we introduce the concept of non-degenerate algebra and state the universal approximation theorem for neural networks defined on such algebras.

Harmonic potentials provide globally convergent potential fields that are provably free of local minima. Due to its analytical format, it is particularly suitable for generating safe and reliable robot navigation policies. However, for complex environments that consist of a large number of overlapping non-sphere obstacles, the computation of associated transformation functions can be tedious. This becomes more apparent when: (i) the workspace is initially unknown and the underlying potential fields are updated constantly as the robot explores it; (ii) the high-level mission consists of sequential navigation tasks among numerous regions, requiring the robot to switch between different potentials. Thus, this work proposes an efficient and automated scheme to construct harmonic potentials incrementally online as guided by the task automaton. A novel two-layer harmonic tree (HT) structure is introduced that facilitates the hybrid combination of oriented search algorithms for task planning and harmonic-based navigation controllers for non-holonomic robots. Both layers are adapted efficiently and jointly during online execution to reflect the actual feasibility and cost of navigation within the updated workspace. Global safety and convergence are ensured both for the high-level task plan and the low-level robot trajectory. Known issues such as oscillation or long-detours for purely potential-based methods and sharp-turns or high computation complexity for purely search-based methods are prevented. Extensive numerical simulation and hardware experiments are conducted against several strong baselines.

Despite their appeal as physics-inspired, energy-based and generative nature, general Boltzmann Machines (BM) are considered intractable to train. This belief led to simplified models of BMs with restricted intralayer connections or layer-by-layer training of deep BMs. Recent developments in domain-specific hardware -- specifically probabilistic computers (p-computer) with probabilistic bits (p-bit) -- may change established wisdom on the tractability of deep BMs. In this paper, we show that deep and unrestricted BMs can be trained using p-computers generating hundreds of billions of Markov Chain Monte Carlo (MCMC) samples per second, on sparse networks developed originally for use in D-Wave's annealers. To maximize the efficiency of learning the p-computer, we introduce two families of Mean-Field Theory assisted learning algorithms, or xMFTs (x = Naive and Hierarchical). The xMFTs are used to estimate the averages and correlations during the positive phase of the contrastive divergence (CD) algorithm and our custom-designed p-computer is used to estimate the averages and correlations in the negative phase. A custom Field-Programmable-Gate Array (FPGA) emulation of the p-computer architecture takes up to 45 billion flips per second, allowing the implementation of CD-$n$ where $n$ can be of the order of millions, unlike RBMs where $n$ is typically 1 or 2. Experiments on the full MNIST dataset with the combined algorithm show that the positive phase can be efficiently computed by xMFTs without much degradation when the negative phase is computed by the p-computer. Our algorithm can be used in other scalable Ising machines and its variants can be used to train BMs, previously thought to be intractable.

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

Since real-world objects and their interactions are often multi-modal and multi-typed, heterogeneous networks have been widely used as a more powerful, realistic, and generic superclass of traditional homogeneous networks (graphs). Meanwhile, representation learning (\aka~embedding) has recently been intensively studied and shown effective for various network mining and analytical tasks. In this work, we aim to provide a unified framework to deeply summarize and evaluate existing research on heterogeneous network embedding (HNE), which includes but goes beyond a normal survey. Since there has already been a broad body of HNE algorithms, as the first contribution of this work, we provide a generic paradigm for the systematic categorization and analysis over the merits of various existing HNE algorithms. Moreover, existing HNE algorithms, though mostly claimed generic, are often evaluated on different datasets. Understandable due to the application favor of HNE, such indirect comparisons largely hinder the proper attribution of improved task performance towards effective data preprocessing and novel technical design, especially considering the various ways possible to construct a heterogeneous network from real-world application data. Therefore, as the second contribution, we create four benchmark datasets with various properties regarding scale, structure, attribute/label availability, and \etc.~from different sources, towards handy and fair evaluations of HNE algorithms. As the third contribution, we carefully refactor and amend the implementations and create friendly interfaces for 13 popular HNE algorithms, and provide all-around comparisons among them over multiple tasks and experimental settings.

Events are happening in real-world and real-time, which can be planned and organized occasions involving multiple people and objects. Social media platforms publish a lot of text messages containing public events with comprehensive topics. However, mining social events is challenging due to the heterogeneous event elements in texts and explicit and implicit social network structures. In this paper, we design an event meta-schema to characterize the semantic relatedness of social events and build an event-based heterogeneous information network (HIN) integrating information from external knowledge base, and propose a novel Pair-wise Popularity Graph Convolutional Network (PP-GCN) based fine-grained social event categorization model. We propose a Knowledgeable meta-paths Instances based social Event Similarity (KIES) between events and build a weighted adjacent matrix as input to the PP-GCN model. Comprehensive experiments on real data collections are conducted to compare various social event detection and clustering tasks. Experimental results demonstrate that our proposed framework outperforms other alternative social event categorization techniques.

Inspired by recent development of artificial satellite, remote sensing images have attracted extensive attention. Recently, noticeable progress has been made in scene classification and target detection.However, it is still not clear how to describe the remote sensing image content with accurate and concise sentences. In this paper, we investigate to describe the remote sensing images with accurate and flexible sentences. First, some annotated instructions are presented to better describe the remote sensing images considering the special characteristics of remote sensing images. Second, in order to exhaustively exploit the contents of remote sensing images, a large-scale aerial image data set is constructed for remote sensing image caption. Finally, a comprehensive review is presented on the proposed data set to fully advance the task of remote sensing caption. Extensive experiments on the proposed data set demonstrate that the content of the remote sensing image can be completely described by generating language descriptions. The data set is available at //github.com/2051/RSICD_optimal