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19th IEEE International Conference on e-science, e-science 2023

作者： Li, Zilinghan He, Shilan Chaturvedi, Pranshu Hoang, Trung-Hieu Ryu, Minseok Huerta, E.A. Kindratenko, Volodymyr Fuhrman, Jordan Giger, Maryellen Chard, Ryan Kim, Kibaek Madduri, Ravi Data Science and Learning Division Argonne National Laboratory LemontIL60439 United States Department of Computer Science University of Illinois at Urbana-Champaign UrbanaIL61801 United States National Center for Supercomputing Applications University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Electrical and Computer Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States School of Computing and Augmented Intelligence Arizona State University TempeAZ85281 United States Department of Physics University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Computer Science The University of Chicago ChicagoIL60637 United States University of Chicago Consortium for Advanced Science and Engineering ChicagoIL60637 United States Mathematics and Computer Science Division Argonne National Laboratory LemontIL60439 United States

ISBN: (纸本)9798350322231

Cross-silo privacy-preserving federated learning (PPFL) is a powerful tool to collaboratively train robust and generalized machine learning (ML) models without sharing sensitive (e.g., healthcare of financial) local data. To ease and accelerate the adoption of PPFL, we introduce APPFLx, a ready-to-use platform that provides privacy-preserving cross-silo federated learning as a service. APPFLx employs Globus authentication to allow users to easily and securely invite trustworthy collaborators for PPFL, implements several synchronous and asynchronous FL algorithms, streamlines the FL experiment launch process, and enables tracking and visualizing the life cycle of FL experiments, allowing domain experts and ML practitioners to easily orchestrate and evaluate cross-silo FL under one platform. APPFLx is available online at https://*** © 2023 IEEE.

关键词： Privacy-preserving techniques

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Faithful Polarization Entanglement Distribution in the SeQUeNCe Quantum Network Simulator

Faithful Polarization Entanglement Distribution in the SeQUe...

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2024 Frontiers in Optics, FiO 2024

作者： Singal, Ansh Zang, Allen Ramesh, Anirudh Kolar, Alexander Chung, Joaquin Kettimuthu, Rajkumar Kumar, Prem Center for Photonic Communication and Computing Dept. of Electrical and Computer Eng. Northwestern University EvanstonIL60208 United States Pritzker School of Molecular Engineering University of Chicago 5801 S Ellis Ave ChicagoIL60637 United States Data Science and Learning Division Argonne National Laboratory 9700 S Cass Ave. LemontIL60439 United States

We simulate polarization entanglement distribution with the Fock state representation in the open-sourced quantum network simulator SeQUeNCe. Simulations are validated by comparing with experimental entanglement distribution results and unknown experimental parameters are estimated. © Optica Publishing Group 2024, © 2024 The Author(s)

关键词： Polarization

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Matrix Factorization for Inferring Associations and Missing Links

arXiv

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arXiv 2025年

作者： Barron, Ryan Eren, Maksim E. Truong, Duc P. Matuszek, Cynthia Wendelberger, James Dorn, Mary F. Alexandrov, Boian Theoretical Division Los Alamos National Laboratory United States Information Systems and Modeling Los Alamos National Laboratory United States Department of Computer Science and Electrical Engineering University of Maryland Baltimore County United States Computer Computational and Statistical Sciences Los Alamos National Laboratory United States

Missing link prediction is a method for network analysis, with applications in recommender systems, biology, social sciences, cybersecurity, information retrieval, and Artificial Intelligence (AI) reasoning in Knowledge Graphs. Missing link prediction identifies unseen but potentially existing connections in a network by analyzing the observed patterns and relationships. In proliferation detection, this supports efforts to identify and characterize attempts by state and non-state actors to acquire nuclear weapons or associated technology - a notoriously challenging but vital mission for global security. Dimensionality reduction techniques like Non-Negative Matrix Factorization (NMF) and Logistic Matrix Factorization (LMF) are effective but require selection of the matrix rank parameter, that is, of the number of hidden features, k, to avoid over/under-fitting. We introduce novel Weighted (WNMFk), Boolean (BNMFk), and Recommender (RNMFk) matrix factorization methods, along with ensemble variants incorporating logistic factorization, for link prediction. Our methods integrate automatic model determination for rank estimation by evaluating stability and accuracy using a modified bootstrap methodology and uncertainty quantification (UQ), assessing prediction reliability under random perturbations. Additionally, we incorporate Otsu threshold selection and k-means clustering for Boolean matrix factorization, comparing them to coordinate descent-based Boolean thresholding. Our experiments highlight the impact of rank k selection, evaluate model performance under varying test-set sizes, and demonstrate the benefits of UQ for reliable predictions using abstention. We validate our methods on three synthetic datasets (Boolean and Gaussian distributed) and benchmark them against LMF and symmetric LMF (symLMF) on five real-world protein-protein interaction networks, showcasing an improved prediction performance. Copyright © 2025, The Authors. All rights reserved.

关键词： Non-negative matrix factorization

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On the properties of kullback-leibler divergence between multivariate Gaussian distributions 23

On the properties of kullback-leibler divergence between mul...

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Proceedings of the 37th International Conference on Neural Information Processing systems

作者： Yufeng Zhang Jialu Pan Kenli Li Wanwei Liu Zhenbang Chen Xinwang Liu Ji Wang College of Computer Science and Electronic Engineering Hunan University Changsha China College of Computer Key Laboratory of Software Engineering for Complex Systems National University of Defense Technology Changsha China College of Computer State Key Laboratory for High Performance Computing Key laboratory of Software Engineering for Complex Systems National University of Defense Technology Changsha China

Kullback-Leibler (KL) divergence is one of the most important measures to calculate the difference between probability distributions. In this paper, we theoretically study several properties of KL divergence between multivariate Gaussian distributions. Firstly, for any two n-dimensional Gaussian distributions Ɲ1 and Ɲ2, we prove that when KL(Ɲ2‖Ɲ1) ≤ ε (ε > 0) the supremum of KL (Ɲ1‖Ɲ2) is (1/2) ((-W0 (-e-(1+2ε)))-1 + log(-W0 (-e-(1+2ε))) - 1), where W0 is the principal branch of Lambert W function. For small ε, the supremum is ε + 2ε1.5 + O (ε2). This quantifies the approximate symmetry of small KL divergence between Gaussian distributions. We further derive the infimum of KL(Ɲ1‖Ɲ2) when KL(Ɲ2‖Ɲ1) ≥ M (M > 0). We give the conditions when the supremum and infimum can be attained. Secondly, for any three n-dimensional Gaussian distributions Ɲ1, Ɲ2, and Ɲ3, we theoretically show that an upper bound of KL (Ɲ1‖Ɲ3) is 3ε1 + 3ε2 + 2√ε1ε2 + o(ε1)+ o(ε2) when KL (Ɲ1‖Ɲ2) ≤ ε1 and KL(Ɲ2‖Ɲ3) ≤ ε2 (ε1, ε2 ≥ 0). This reveals that KL divergence between Gaussian distributions follows a relaxed triangle inequality. Note that, all these bounds in the theorems presented in this work are independent of the dimension n. Finally, we discuss several applications of our theories in deep learning, reinforcement learning, and sample complexity research.

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An Elite Archive-Assisted Multi-Objective Evolutionary Algorithm for mRNA Design

An Elite Archive-Assisted Multi-Objective Evolutionary Algor...

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Congress on Evolutionary Computation

作者： Wenjing Hong Cheng Chen Zexuan Zhu Ke Tang National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China Research Institute of Trustworthy Autonomous Systems Southern University of Science and Technology Shenzhen China Department of Computer Science and Engineering Southern University of Science and Technology Shenzhen China

ISBN: (数字)9798350308365

ISBN: (纸本)9798350308372

Messenger RNA (mRNA) vaccines have emerged as highly effective strategies in the prophylaxis and treatment of diseases. mRNA design, a key to the success of mRNA vaccines, in-volves finding optimal codons and increasing secondary structure stability to lengthen mRNA half-life, ultimately enhancing protein expression. Despite receiving widespread attention, most methods primarily rely on manual design, which is time-consuming and labor-intensive. While optimization approaches can alleviate this issue, existing methods still exhibit critical limitations caused by conflicts between codon usage and mRNA structural stability, compounded by the vast design space of mRNA resulting from the presence of synonymous codons. In this paper, a novel multi-objective evolutionary optimization-based mRNA design method is proposed. We first formulate the mRNA design problem as a multi-objective optimization problem and then develop an Elite Archive-Assisted Multi-Objective Evolutionary algorithm for mRNA Design, namely EAA-MOED, by incorporating a novel elite archive-assisted method into a weighted optimization framework to improve search efficiency. Experimental studies, involving two state-of-the-art mRNA design methods and five well-known MOEAs, show the competitiveness of the proposed EAA-MOED in mRNA design.

关键词： Measurement Design methodology Evolutionary computation Search problems Linear programming Stability analysis Vaccines

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Deep-Ensemble-Based Uncertainty Quantification in Spatiotemporal Graph Neural Networks for Traffic Forecasting

arXiv

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arXiv 2022年

作者： Mallick, Tanwi Balaprakash, Prasanna Macfarlane, Jane Mathematics and Computer Science Division Argonne National Laboratory LemontIL United States Mathematics and Computer Science Division Argonne Leadership Computing Facility Argonne National Laboratory LemontIL United States Sustainable Energy Systems Group Lawrence Berkeley National Laboratory BerkeleyCA United States

Deep-learning-based data-driven forecasting methods have produced impressive results for traffic forecasting. A major limitation of these methods, however, is that they provide forecasts without estimates of uncertainty, which are critical for real-time deployments. We focus on a diffusion convolutional recurrent neural network (DCRNN), a state-of-the-art method for short-term traffic forecasting. We develop a scalable deep ensemble approach to quantify uncertainties for DCRNN. Our approach uses a scalable Bayesian optimization method to perform hyperparameter optimization, selects a set of high-performing configurations, fits a generative model to capture the joint distributions of the hyperparameter configurations, and trains an ensemble of models by sampling a new set of hyperparameter configurations from the generative model. We demonstrate the efficacy of the proposed methods by comparing them with other uncertainty estimation techniques. We show that our generic and scalable approach outperforms the current state-of-the-art Bayesian and number of other commonly used frequentist techniques. © 2022, CC BY.

关键词： Uncertainty analysis

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DIVIDE AND CONQUER: LEARNING CHAOTIC DYNAMICAL systems WITH MULTI-STEP PENALTY NEURAL ORDINARY DIFFERENTIAL EQUATIONS

arXiv

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arXiv 2024年

作者： Chakraborty, Dibyajyoti Chung, Seung Whan Arcomano, Troy Maulik, Romit Information Sciences and Technology Pennsylvania State University University ParkPA United States Center for Applied Scientific Computing Lawrence Livermore National Laboratory LivermoreCA United States Environmental Science Division Argonne National Laboratory LemontIL United States Mathematics and Computer Science Division Argonne National Laboratory LemontIL United States

Forecasting high-dimensional dynamical systems is a fundamental challenge in various fields, such as geosciences and engineering. Neural Ordinary Differential Equations (NODEs), which combine the power of neural networks and numerical solvers, have emerged as a promising algorithm for forecasting complex nonlinear dynamical systems. However, classical techniques used for NODE training are ineffective for learning chaotic dynamical systems. In this work, we propose a novel NODE-training approach that allows for robust learning of chaotic dynamical systems. Our method addresses the challenges of non-convexity and exploding gradients associated with underlying chaotic dynamics. Training data trajectories from such systems are split into multiple, non-overlapping time windows. In addition to the deviation from the training data, the optimization loss term further penalizes the discontinuities of the predicted trajectory between the time windows. The window size is selected based on the fastest Lyapunov time scale of the system. Multi-step penalty(MP) method is first demonstrated on Lorenz equation, to illustrate how it improves the loss landscape and thereby accelerates the optimization convergence. MP method can optimize chaotic systems in a manner similar to least-squares shadowing with significantly lower computational costs. Our proposed algorithm, denoted the Multistep Penalty NODE, is applied to chaotic systems such as the Kuramoto–Sivashinsky equation, the two-dimensional Kolmogorov flow, and ERA5 reanalysis data for the atmosphere. It is observed that MP-NODE provide viable performance for such chaotic systems, not only for short-term trajectory predictions but also for invariant statistics that are hallmarks of the chaotic nature of these dynamics. © 2024, CC BY-NC-SA.

关键词： Trajectories

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Indirect influence in social networks as an induced percolation phenomenon (vol 119, e2100151119, 2022)

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PROCEEDINGS OF THE NATIONAL ACADEMY OF scienceS OF THE UNITED STATES OF AMERICA 2022年第24期119卷 e2100151119-e2100151119页

作者： Xie, Jiarong Wang, Xiangrong Feng, Ling Zhao, Jin-Hua Liu, Wenyuan Moreno, Yamir Hu, Yanqing School of Computer Science and Engineering Sun Yat-sen University 510006 Guangzhou China Institute of Future Networks Southern University of Science and Technology 518055 Shenzhen China Peng Cheng Laboratory 518066 Shenzhen China Institute of High Performance Computing A*STAR 138632 Singapore Department of Physics National University of Singapore 117551 Singapore Guangdong Provincial Key Laboratory of Nuclear Science Institute of Quantum Matter South China Normal University 510006 Guangzhou China Guangdong-Hong Kong Joint Laboratory of Quantum Matter Southern Nuclear Science Computing Center South China Normal University 510006 Guangzhou China Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University 637371 Singapore Institute for Biocomputation and Physics of Complex Systems University of Zaragoza 50018 Zaragoza Spain Department of Theoretical Physics University of Zaragoza 50018 Zaragoza Spain ISI Foundation 10126 Torino Italy Department of Statistics and Data Science College of Science Southern University of Science and Technology 518055 Shenzhen China

Percolation theory has been widely used to study phase transitions in network systems. It has also successfully explained various macroscopic spreading phenomena across different fields. Yet, the theoretical frameworks have been focusing on direct interactions among nodes, while recent empirical observations have shown that indirect interactions are common in many network systems like social and ecological networks, among others. By investigating the detailed mechanism of both direct and indirect influence on scientific collaboration networks, here we show that indirect influence can play the dominant role in behavioral influence. To address the lack of theoretical understanding of such indirect influence on the macroscopic behavior of the system, we propose a percolation mechanism of indirect interactions called induced percolation. Surprisingly, our model exhibits a unique anisotropy property. Specifically, directed networks show first-order abrupt transitions as opposed to the second-order continuous transition in the same network structure but with undirected links. A mix of directed and undirected links leads to rich hybrid phase transitions. Furthermore, a unique feature of the nonmonotonic pattern is observed in network connectivities near the critical point. We also present an analytical framework to characterize the proposed induced percolation, paving the way to further understanding network dynamics with indirect interactions.

关键词： percolation indirect interactions social network phase transition behavioral contagion

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Multi-agent Traffic Prediction via Denoised Endpoint Distribution

Multi-agent Traffic Prediction via Denoised Endpoint Distrib...

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IEEE/RSJ International Conference on Intelligent Robots and systems (IROS)

作者： Yao Liu Ruoyu Wang Yuanjiang Cao Quan Z. Sheng Lina Yao Key Laboratory of Intelligent Computing in Medical Image Ministry of Education Northeastern University Shenyang China School of Computer Science and Engineering Northeastern University Shenyang China National Frontiers Science Center for Industrial Intelligence and Systems Optimization Shenyang China School of Computing Macquarie University Sydney Australia School of Computer Science and Engineering University of New South Wales Sydney Australia Data 61 CSIRO & School of Computer Science and Engineering University of New South Wales Sydney Australia

ISBN: (数字)9798350377705

ISBN: (纸本)9798350377712

The exploration of high-speed movement by robots or road traffic agents is crucial for autonomous driving and navigation. Trajectory prediction at high speeds requires considering historical features and interactions with surrounding entities, a complexity not as pronounced in lower-speed environments. Prior methods have assessed the spatiotemporal dynamics of agents but often neglected intrinsic intent and uncertainty, thereby limiting their effectiveness. We present the Denoised Endpoint Distribution model for trajectory prediction, which distinctively models agents’ spatio-temporal features alongside their intrinsic intentions and un-certainties. By employing Diffusion and Transformer models to focus on agent endpoints rather than entire trajectories, our approach significantly reduces model complexity and enhances performance through endpoint information. Our experiments on open datasets, coupled with comparison and ablation studies, demonstrate our model’s efficacy and the importance of its components. This approach advances trajectory prediction in high-speed scenarios and lays groundwork for future developments.

关键词： Uncertainty Navigation Soft sensors Robot kinematics Predictive models Transformers Road traffic Trajectory Complexity theory Spatiotemporal phenomena

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Multi-Layer Perceptron Regression Model for Material Characterization in the Microwave Frequency Range with Cross-Dataset Validation 7

Multi-Layer Perceptron Regression Model for Material Charact...

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7th International Youth Conference on Radio Electronics, Electrical and Power Engineering, REEPE 2025

作者： Hanima Kannan, C.H. Gupta, Deepa Mathur, Parul Kurup, Dhanesh G. Chaudhari, Tilesh Sanjay Mathur, Priyanka Amrita School of Engineering Amrita Vishwa Vidyapeetham Rf and Wireless Systems Laboratory Department of Electronics and Communication Engineering Bengaluru India Amrita School of Computing Amrita Vishwa Vidyapeetham Department of Computer Science and Engineering Bengaluru India Indian Institute of Technology Creative and Advanced Research Based on Nanomaterials Laboratory Department of Chemical Engineering Hyderabad India School of Engineering and Applied Science Bennett University U.P. Greater Noida India

ISBN: (纸本)9798331531836

This paper presents a Multi-Layer Perceptron (MLP) based regression model for characterizing materials at micrwave frequency range. A mathematical model and experimental setup of the Open-Ended Coaxial Probe (OECP) sensor interacting with the material under test (MUT) generate a cross-dataset to validate the MLP regression model, utilizing the frequency-dependent complex dielectric constant for material characterization. This paper utilizes the frequency-dependent response of the OECP sensor (scattering parameters) as input features for the MLP model, while the complex dielectric constant of the MUT serves as the output feature. The optimized MLP model has an R2 of 99.991% and MSE of 6.65 × 10-5, with predictions closely aligning with literature values for standard loads such as distilled water, acetone, and ethanol, obtained using a commercially available dielectric assessment software kit. This cost-effective model enables precise dielectric property estimation, with future work extending to unknown materials, mixtures, and electrolyte solutions. © 2025 IEEE.

关键词： Linear regression

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