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RadonPy:automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics

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npj Computational Materials 2022年第1期8卷 2155-2169页

作者： Yoshihiro Hayashi Junichiro Shiomi Junko Morikawa Ryo Yoshida The Institute of Statistical Mathematics(ISM) Research Organization of Information and Systems10-3 Midori-choTachikawaTokyo190-8562Japan Department of Mechanical Engineering The University of Tokyo7-3-1 HongoBunkyoTokyo113-8656Japan Institute of Engineering Innovation The University of Tokyo2-11 YayoiBunkyo-kuTokyo113-0032Japan Department of Materials Science and Engineering School of Materials and Chemical TechnologyTokyo Institute of Technology2-12-1 OokayamaMeguro-kuTokyo152-8552Japan Research and Services Division of Materials Data and Integrated System(MaDIS) National Institute for Materials Science(NIMS)1-2-1 SengenTsukubaIbaraki305-0047Japan Department of Statistical Science School of Multidisciplinary ScienceThe Graduate University of Advanced Studies(SOKENDAI)10-3 Midori-choTachikawaTokyo190-8562Japan

The spread of data-driven materials research has increased the need for systematically designed materials property ***,the development of polymer databases has lagged far behind other material *** present RadonPy,an open-source library that can automate the complete process of all-atom classical molecular dynamics(MD)simulations applicable to a wide variety of polymeric ***,15 different properties were calculated for more than 1000 amorphous *** MD-calculated properties were systematically compared with experimental data to validate the calculation conditions;the bias and variance in the MD-calculated properties were successfully calibrated by a machine learning *** the high-throughput data production,we identified eight amorphous polymers with extremely high thermal conductivity(>0.4 W∙m^(–1)∙K^(–1))and their underlying *** to the advancement of materials informatics since the advent of computational property databases for inorganic crystals,database construction using RadonPy will promote the development of polymer informatics.

关键词： property calculation dynamics

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Impact of Techno-Economic Parameters on Optimal Sizing of EV Fast Charging Stations

Impact of Techno-Economic Parameters on Optimal Sizing of EV...

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IEEE Transportation Electrification Conference and Expo (ITEC)

作者： Anindita Golder Sheldon S. Williamson Department of Electrical and Computer Engineering Smart Transportation Electrification and Energy Research (STEER) Group Advanced Storage Systems and Electric Transportation (ASSET) Laboratory Ontario Tech-Automotive Center of Excellence (ACE) Faculty of Engineering and Applied Science Ontario Tech University Oshawa Canada

ISBN: (数字)9798350317664

ISBN: (纸本)9798350317671

As the adoption for electric vehicles (EV) increases, the need for proper charging infrastructure also increases. As such, it is necessary to ensure proper charging infrastructure to meet the charging demand. Hence, studies concerning the planning of EV charging stations which include the sizing of distributed energy resources (DERs) in the station to reduce the peak demand on the grid. In this paper, EV charging stations were designed keeping in mind factors such as the EV charging load profile (on demand charging versus deferred charging), uncertainties in the load profile as well as the tariff rates. A sensitivity analysis was also carried out in order to examine the impact of several techno-economic parameters on the overall cost of the system.

关键词： Vehicle-to-grid Costs Uncertainty Sensitivity analysis Tariffs Vehicular ad hoc networks Transportation

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Non-Orthogonal Multiple Access Based Multi-Objective Optimization in Emergency Task Offloading

Non-Orthogonal Multiple Access Based Multi-Objective Optimiz...

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2025 IEEE Wireless Communications and Networking Conference, WCNC 2025

作者： Chen, Caijuan Zhang, Chaofeng Li, Gaolei Liu, Yuchen National Institute of Informatics The Information Systems Architecture Science Research Division Tokyo Japan Advanced Institute of Industrial Technology Tokyo Japan School of Electronic Information and Electrical Engineering Shanghai Jiao Tong University Shanghai China Nc State University Department of Computer Science NC United States

ISBN: (纸本)9798350368369

The escalating frequency of geological disasters, local conflicts, and public health crises necessitates robust emergency communication systems within Internet of Things (IoT) frameworks to ensure public safety. Employing Power-Domain NOMA (PD-NOMA) and Successive Interference Cancellation (SIC) enables effective multi-device communication that is crucial for emergency responses. However, the practical implementation of NOMA technologies in emergency scenarios is hindered by existing resource constraints and the requirement of prioritizing critical emergency information. To address these limitations, we propose a multi-objective optimization-based NOMA framework to maximize network throughput while ensuring quality of service (QoS) and energy efficiency. This framework incorporates a novel communication grouping algorithm based on queue penalty optimization and an Actor-Critic-based dynamic updating algorithm for multiple resource allocation. Our study proposes a practical approach to enhance emergency communication in disaster areas, ensuring efficient and reliable network performance under various constraints. © 2025 IEEE.

关键词： Multiobjective optimization

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APPFLx: Providing Privacy-Preserving Cross-Silo Federated Learning as a Service 19

APPFLx: Providing Privacy-Preserving Cross-Silo Federated Le...

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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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Non-Orthogonal Multiple Access Based Multi-Objective Optimization in Emergency Task Offloading

Non-Orthogonal Multiple Access Based Multi-Objective Optimiz...

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IEEE Conference on Wireless Communications and Networking

作者： Caijuan Chen Chaofeng Zhang Gaolei Li Yuchen Liu The Information Systems Architecture Science Research Division National Institute of Informatics Tokyo Japan Advanced Institute of Industrial Technology Tokyo Japan School of Electronic Information and Electrical Engineering Shanghai Jiao Tong University Shanghai China Department of Computer Science NC State University North Carolina US

ISBN: (数字)9798350368369

ISBN: (纸本)9798350368376

关键词： NOMA Interference cancellation Heuristic algorithms Disasters Quality of service Throughput Dynamic scheduling Internet of Things Resource management Optimization

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Pedometers for Smartphones: Analysis and Comparison of Real-Time Algorithms

Pedometers for Smartphones: Analysis and Comparison of Real-...

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IEEE World Forum on Internet of Things (WF-IoT)

作者： Giacomo Neri Federico Montori Lorenzo Gigli Luca Bedogni Marco Di Felice Luciano Bononi Department of Computer Science and Engineering University of Bologna Italy Advanced Research Center in Electronic Systems University of Bologna Italy Department of Physics Informatics and Mathematics University of Modena and Reggio Emilia Italy

The recent years have witnessed the rise of an enormous number of software algorithms that implement pe-dometers (or step counters), which led to the development of several context-aware IoT-based smartphone apps for sports and healthcare, among others. While the number of scientific works in this context is high, there is no comparison study that analyzes the different proposal at implementation level. In this paper we first perform a literature review of software implementations of pedometers for smartphones and then classify them into a taxonomy. With this, we highlight the similarities of their scheme, which is based on a number of defined steps to be applied in a pipeline. We then develop a smartphone application that implements all the configurations of these steps found in literature and evaluates them in various scenarios. Finally, we present comparative results obtained by running extensive and real tests that show the importance of a carefully designed filtering step.

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Semi-supervised Classification of Malware Families Under Extreme Class Imbalance via Hierarchical Non-Negative Matrix Factorization with Automatic Model Selection

arXiv

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arXiv 2023年

作者： Eren, Maksim E. Bhattarai, Manish Joyce, Robert J. Raff, Edward Nicholas, Charles Alexandrov, Boian S. Advanced Research in Cyber Systems LANL United States Theoretical Division LANL United States Machine Learning Research Group Booz Allen Hamilton United States Department of Computer Science and Electrical Engineering UMBC United States

Identification of the family to which a malware specimen belongs is essential in understanding the behavior of the malware and developing mitigation strategies. Solutions proposed by prior work, however, are often not practicable due to the lack of realistic evaluation factors. These factors include learning under class imbalance, the ability to identify new malware, and the cost of production-quality labeled data. In practice, deployed models face prominent, rare, and new malware families. At the same time, obtaining a large quantity of up-to-date labeled malware for training a model can be expensive. In this paper, we address these problems and propose a novel hierarchical semi-supervised algorithm, which we call the HNMFk Classifier, that can be used in the early stages of the malware family labeling process. Our method is based on non-negative matrix factorization with automatic model selection, that is, with an estimation of the number of clusters. With HNMFk Classifier, we exploit the hierarchical structure of the malware data together with a semi-supervised setup, which enables us to classify malware families under conditions of extreme class imbalance. Our solution can perform abstaining predictions, or rejection option, which yields promising results in the identification of novel malware families and helps with maintaining the performance of the model when a low quantity of labeled data is used. We perform bulk classification of nearly 2,900 both rare and prominent malware families, through static analysis, using nearly 388,000 samples from the EMBER-2018 corpus. In our experiments, we surpass both supervised and semi-supervised baseline models with an F1 score of 0.80. Copyright © 2023, The Authors. All rights reserved.

关键词： Non-negative matrix factorization

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A Material Identification Approach Based on Wi-Fi Signal

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computers, Materials & Continua 2021年第12期69卷 3383-3397页

作者： Chao Li Fan Li Wei Du Lihua Yin Bin Wang Chonghua Wang Tianjie Luo Cyberspace Institute of Advanced Technology Guangzhou UniversityGuangzhou510700China PCL Research Center of Cyberspace Security Peng Cheng LaboratoryShenzhen518052China Department of Computer Science and Computer Engineering University of ArkansasFayetteville72701USA College of Electrical Engineering Zhejiang UniversityHangzhou310058China China Industrial Control Systems Cyber Emergency Response Team Beijing100040China

Material identification is a technology that can help to identify the type of target *** approaches depend on expensive instruments,complicated pre-treatments and professional *** is difficult to find a substantial yet effective material identification method to meet the daily use *** this paper,we introduce a Wi-Fi-signal based material identification approach by measuring the amplitude ratio and phase difference as the key features in the material classifier,which can significantly reduce the cost and guarantee a high level *** practical measurement of WiFi based material identification,these two features are commonly interrupted by the software/hardware noise of the channel state information(CSI).To eliminate the inherent noise of CSI,we design a denoising method based on the antenna array of the commercial off-the-shelf(COTS)Wi-Fi *** that,the amplitude ratios and phase differences can be more stably utilized to classify the *** implement our system and evaluate its ability to identify materials in indoor *** result shows that our system can identify 10 commonly seen liquids with an average accuracy of 98.8%.It can also identify similar liquids with an overall accuracy higher than 95%,such as various concentrations of salt water.

关键词： Internet of Things Wi-Fi signal channel state information material identification noise elimination

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Proactive Caching in the Edge-Cloud Continuum with Federated Learning

Proactive Caching in the Edge-Cloud Continuum with Federated...

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Consumer Communications and Networking Conference, CCNC IEEE

作者： Ivan Zyrianoff Leonardo Montecchiari Angelo Trotta Lorenzo Gigli Carlos Kamienski Marco Di Felice Department of Computer Science and Engineering University of Bologna Italy Advanced Research Center on Electronic Systems “Ercole De Castro”. University of Bologna Italy Technology Innovation Institute (TIl) United Arab Emirates Federal University of ABC (UFABC) Brazil

In edge-cloud IoT scenarios, proactive caching strategies constitute an effective solution to optimize the use of resources while ensuring adequate Age of Information (Aol). However, the implementation of these strategies introduces significant privacy constraints, primarily stemming from the transmission of sensitive data to the cloud. To address such issue, Federated Learning (FL) has emerged as a promising approach which processes data at the edge, transmitting only the model updates to the cloud. This paper introduces CACHUUM (Cache Architecture for Cloud and Heterogeneous edge in the ContinUUM), a proactive and privacy-aware architecture designed to facilitate the deployment of various edge caching strategies within distributed edge environments. Our architecture supports three families of strategies: local, global and federated, each tailored to meet specific privacy requirements. Furthermore, our architecture is continuum-aware, accommodating different data caching locations, whether it be at the edge node, in the cloud, or somewhere in between. We demonstrate the effectiveness of CACHUUM on simulated IoT environments, by collecting metrics on forecast accuracy, caching precision and data overhead, for different strategies. The latter anticipate the optimal cache update timings for each IoT device, ensuring that Aol aligns with application requirements upon data request.

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Inorganic nanoparticles for photothermal treatment of cancer

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Journal of Materials Chemistry B 2024年第15期12卷 3569-3593页

作者： Thirumurugan, Senthilkumar Ramanathan, Susaritha Muthiah, Kayalvizhi Samuvel Lin, Yu-Chien Hsiao, Michael Dhawan, Udesh Wang, An-Ni Liu, Wai-Ching Liu, Xinke Liao, Mei-Yi Chung, Ren-Jei No. 1 Sec. 3 Zhongxiao E. Rd Taipei10608 Taiwan School of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore639798 Singapore Genomics Research Center Academia Sinica Taipei115 Taiwan Department and Graduate Institute of Veterinary Medicine School of Veterinary Medicine National Taiwan University Taipei10617 Taiwan Centre for the Cellular Microenvironment Division of Biomedical Engineering James Watt School of Engineering Mazumdar-Shaw Advanced Research Centre University of Glasgow GlasgowG116EW United Kingdom Scrona AG Grubenstrasse 9 Zürich8045 Switzerland Faculty of Science and Technology Technological and Higher Education Institute of Hong Kong New Territories Hong Kong999077 Hong Kong College of Materials Science and Engineering Chinese Engineering and Research Institute of Microelectronics Shenzhen University Shenzhen518060 China Department of Electrical and Computer Engineering National University of Singapore Singapore117583 Singapore Department of Applied Chemistry National Pingtung University Pingtung90003 Taiwan Taipei106 Taiwan

In recent years, inorganic nanoparticles (NPs) have attracted increasing attention as potential theranostic agents in the field of oncology. Photothermal therapy (PTT) is a minimally invasive technique that uses nanoparticles to produce heat from light to kill cancer cells. PTT requires two essential elements: a photothermal agent (PTA) and near-infrared (NIR) radiation. The role of PTAs is to absorb NIR, which subsequently triggers hyperthermia within cancer cells. By raising the temperature in the tumor microenvironment (TME), PTT causes damage to the cancer cells. Nanoparticles (NPs) are instrumental in PTT given that they facilitate the passive and active targeting of the PTA to the TME, making them crucial for the effectiveness of the treatment. In addition, specific targeting can be achieved through their enhanced permeation and retention effect. Thus, owing to their significant advantages, such as altering the morphology and surface characteristics of nanocarriers comprised of PTA, NPs have been exploited to facilitate tumor regression significantly. This review highlights the properties of PTAs, the mechanism of PTT, and the results obtained from the improved curative efficacy of PTT by utilizing NPs platforms. © 2024 The Royal Society of Chemistry

关键词： Cancer cells

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