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Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with graph structures. Therefore, deep geometric methods, such as graph neural networks (GNNs), have been leveraged for various data analysis tasks in high-energy physics. One typical task is jet tagging, where jets are viewed as point clouds with distinct features and edge connections between their constituent particles. The increasing size and complexity of the LHC particle datasets, as well as the computational models used for their analysis, greatly motivate the development of alternative fast and efficient computational paradigms such as quantum computation. In addition, to enhance the validity and robustness of deep networks, one can leverage the fundamental symmetries present in the data through the use of invariant inputs and equivariant layers. In this paper, we perform a fair and comprehensive comparison between classical graph neural networks (GNNs) and equivariant graph neural networks (EGNNs) and their quantum counterparts: quantum graph neural networks (QGNNs) and equivariant quantum graph neural networks (EQGNN). The four architectures were benchmarked on a binary classification task to classify the parton-level particle initiating the jet. Based on their AUC scores, the quantum networks were shown to outperform the classical networks. However, seeing the computational advantage of the quantum networks in practice may have to wait for the further development of quantum technology and its associated APIs.

Efficient resource allocation and scheduling algorithms are essential for various distributed applications, ranging from wireless networks and cloud computing platforms to autonomous multi-agent systems and swarm robotic networks. However, real-world environments are often plagued by uncertainties and noise, leading to sub-optimal performance and increased vulnerability of traditional algorithms. This paper addresses the challenge of robust resource allocation and scheduling in the presence of noise and disturbances. The proposed study introduces a novel sign-based dynamics for developing robust-to-noise algorithms distributed over a multi-agent network that can adaptively handle external disturbances. Leveraging concepts from convex optimization theory, control theory, and network science the framework establishes a principled approach to design algorithms that can maintain key properties such as resource-demand balance and constraint feasibility. Meanwhile, notions of uniform-connectivity and versatile networking conditions are also addressed.

Mediation analysis is an important statistical tool in many research fields. Its aim is to investigate the mechanism along the causal pathway between an exposure and an outcome. The joint significance test is widely utilized as a prominent statistical approach for examining mediation effects in practical applications. Nevertheless, the limitation of this mediation testing method stems from its conservative Type I error, which reduces its statistical power and imposes certain constraints on its popularity and utility. The proposed solution to address this gap is the adaptive joint significance test for one mediator, a novel data-adaptive test for mediation effect that exhibits significant advancements compared to traditional joint significance test. The proposed method is designed to be user-friendly, eliminating the need for complicated procedures. We have derived explicit expressions for size and power, ensuring the theoretical validity of our approach. Furthermore, we extend the proposed adaptive joint significance tests for small-scale mediation hypotheses with family-wise error rate (FWER) control. Additionally, a novel adaptive Sobel-type approach is proposed for the estimation of confidence intervals for the mediation effects, demonstrating significant advancements over conventional Sobel's confidence intervals in terms of achieving desirable coverage probabilities. Our mediation testing and confidence intervals procedure is evaluated through comprehensive simulations, and compared with numerous existing approaches. Finally, we illustrate the usefulness of our method by analysing three real-world datasets with continuous, binary and time-to-event outcomes, respectively.

We propose fast and practical quantum-inspired classical algorithms for solving linear systems. Specifically, given sampling and query access to a matrix $A\in\mathbb{R}^{m\times n}$ and a vector $b\in\mathbb{R}^m$, we propose classical algorithms that produce a data structure for the solution $x\in\mathbb{R}^{n}$ of the linear system $Ax=b$ with the ability to sample and query its entries. The resulting $x$ satisfies $\|x-A^{+}b\|\leq\epsilon\|A^{+}b\|$, where $\|\cdot\|$ is the spectral norm and $A^+$ is the Moore-Penrose inverse of $A$. Our algorithm has time complexity $\widetilde{O}(\kappa_F^4/\kappa\epsilon^2)$ in the general case, where $\kappa_{F} =\|A\|_F\|A^+\|$ and $\kappa=\|A\|\|A^+\|$ are condition numbers. Compared to the prior state-of-the-art result [Shao and Montanaro, arXiv:2103.10309v2], our algorithm achieves a polynomial speedup in condition numbers. When $A$ is $s$-sparse, our algorithm has complexity $\widetilde{O}(s \kappa\log(1/\epsilon))$, matching the quantum lower bound for solving linear systems in $\kappa$ and $1/\epsilon$ up to poly-logarithmic factors [Harrow and Kothari]. When $A$ is $s$-sparse and symmetric positive-definite, our algorithm has complexity $\widetilde{O}(s\sqrt{\kappa}\log(1/\epsilon))$. Technically, our main contribution is the application of the heavy ball momentum method to quantum-inspired classical algorithms for solving linear systems, where we propose two new methods with speedups: quantum-inspired Kaczmarz method with momentum and quantum-inspired coordinate descent method with momentum. Their analysis exploits careful decomposition of the momentum transition matrix and the application of novel spectral norm concentration bounds for independent random matrices. Finally, we also conduct numerical experiments for our algorithms on both synthetic and real-world datasets, and the experimental results support our theoretical claims.

Mixed linear regression (MLR) is a powerful model for characterizing nonlinear relationships by utilizing a mixture of linear regression sub-models. The identification of MLR is a fundamental problem, where most of the existing results focus on offline algorithms, rely on independent and identically distributed (i.i.d) data assumptions, and provide local convergence results only. This paper investigates the online identification and data clustering problems for two basic classes of MLRs, by introducing two corresponding new online identification algorithms based on the expectation-maximization (EM) principle. It is shown that both algorithms will converge globally without resorting to the traditional i.i.d data assumptions. The main challenge in our investigation lies in the fact that the gradient of the maximum likelihood function does not have a unique zero, and a key step in our analysis is to establish the stability of the corresponding differential equation in order to apply the celebrated Ljung's ODE method. It is also shown that the within-cluster error and the probability that the new data is categorized into the correct cluster are asymptotically the same as those in the case of known parameters. Finally, numerical simulations are provided to verify the effectiveness of our online algorithms.

Counterfactual explanations (CFE) are methods that explain a machine learning model by giving an alternate class prediction of a data point with some minimal changes in its features. It helps the users to identify their data attributes that caused an undesirable prediction like a loan or credit card rejection. We describe an efficient and an actionable counterfactual (CF) generation method based on particle swarm optimization (PSO). We propose a simple objective function for the optimization of the instance-centric CF generation problem. The PSO brings in a lot of flexibility in terms of carrying out multi-objective optimization in large dimensions, capability for multiple CF generation, and setting box constraints or immutability of data attributes. An algorithm is proposed that incorporates these features and it enables greater control over the proximity and sparsity properties over the generated CFs. The proposed algorithm is evaluated with a set of action-ability metrics in real-world datasets, and the results were superior compared to that of the state-of-the-arts.

Many areas of machine learning and science involve large linear algebra problems, such as eigendecompositions, solving linear systems, computing matrix exponentials, and trace estimation. The matrices involved often have Kronecker, convolutional, block diagonal, sum, or product structure. In this paper, we propose a simple but general framework for large-scale linear algebra problems in machine learning, named CoLA (Compositional Linear Algebra). By combining a linear operator abstraction with compositional dispatch rules, CoLA automatically constructs memory and runtime efficient numerical algorithms. Moreover, CoLA provides memory efficient automatic differentiation, low precision computation, and GPU acceleration in both JAX and PyTorch, while also accommodating new objects, operations, and rules in downstream packages via multiple dispatch. CoLA can accelerate many algebraic operations, while making it easy to prototype matrix structures and algorithms, providing an appealing drop-in tool for virtually any computational effort that requires linear algebra. We showcase its efficacy across a broad range of applications, including partial differential equations, Gaussian processes, equivariant model construction, and unsupervised learning.

For solving linear inverse problems, particularly of the type that appears in tomographic imaging and compressive sensing, this paper develops two new approaches. The first approach is an iterative algorithm that minimizes a regularized least squares objective function where the regularization is based on a compound Gaussian prior distribution. The compound Gaussian prior subsumes many of the commonly used priors in image reconstruction, including those of sparsity-based approaches. The developed iterative algorithm gives rise to the paper's second new approach, which is a deep neural network that corresponds to an "unrolling" or "unfolding" of the iterative algorithm. Unrolled deep neural networks have interpretable layers and outperform standard deep learning methods. This paper includes a detailed computational theory that provides insight into the construction and performance of both algorithms. The conclusion is that both algorithms outperform other state-of-the-art approaches to tomographic image formation and compressive sensing, especially in the difficult regime of low training.

The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.