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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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Epidermal piezoresistive structure with deep learning-assisted data translation

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npj Flexible electronics 2022年第1期6卷 672-680页

作者： Changrok So Jong Uk Kim Haiwen Luan Sang Uk Park Hyochan Kim Seungyong Han Doyoung Kim Changhwan Shin Tae-il Kim Wi Hyoung Lee Yoonseok Park Keun Heo Hyoung Won Baac Jong Hwan Ko Sang Min Won Department of Electrical and Computer Engineering Sungkyunkwan University(SKKU)Suwon 16419Republic of Korea School of Chemical Engineering Sungkyunkwan University(SKKU)Suwon 16419Republic of Korea Querrey Simpson Institute for Bioelectronics Northwestern UniversityEvanstonIL 60208USA Department of Mechanical Engineering Ajou UniversitySuwon 16499Republic of Korea School of Electrical Engineering Korea UniversitySeoul 02841Republic of Korea Biomedical Institute for Convergence(BICS) Sungkyunkwan University(SKKU)Suwon 16419Korea Department of Organic and Nano System Engineering Konkuk UniversitySeoul 05029Republic of Korea Department of Advanced Materials Engineering for Information and Electronics Kyung Hee UniversityYongin 17104Republic of Korea School of Semiconductor and Chemical Engineering Jeonbuk National UniversityJeonju 54896Republic of Korea

Continued research on the epidermal electronic sensor aims to develop sophisticated platforms that reproduce key multimodal responses in human skin,with the ability to sense various external stimuli,such as pressure,shear,torsion,and *** development of such applications utilizes algorithmic interpretations to analyze the complex stimulus shape,magnitude,and various moduli of the epidermis,requiring multiple complex equations for the attached *** this experiment,we integrate silicon piezoresistors with a customized deep learning data process to facilitate in the precise evaluation and assessment of various stimuli without the need for such *** the ability to surpass conventional vanilla deep regression models,the customized regression and classification model is capable of predicting the magnitude of the external force,epidermal hardness and object shape with an average mean absolute percentage error and accuracy of<15 and 96.9%,*** technical ability of the deep learning-aided sensor and the consequent accurate data process provide important foundations for the future sensory electronic system.

关键词： utilize attached precise

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Wireless Sensing Using Off-the-Shelf WiFi 6E Card

Wireless Sensing Using Off-the-Shelf WiFi 6E Card

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Ubiquitous Communication (Ucom), International Conference on

作者： Xuanhong Liang Howard H. Yang Kun Guo Tony Q. S. Quek ZJU-UIUC Institute Zhejiang University Haining China National Mobile Communications Research Laboratory Southeast University Nanjing China School of Communications and Electronics Engineering East China Normal University Shanghai China Information System Design and Technology Pillar Singapore University of Technology and Design Singapore

ISBN: (数字)9798350374216

ISBN: (纸本)9798350374223

Recent years have witnessed the evolution of WiFi technologies, accompanied by the emergence and progress of WiFi-based sensing applications. However, the advancement of the IEEE 802.11 standards has brought along new features to mainstream commodity WiFi devices that may invalidate existing state-of-the-art methods, which has become one of the main challenges for real-life adoption of WiFi sensing. Therefore, it is essential to ensure WiFi sensing keep in step with the latest WiFi standards. In this paper, we uncover the new features on commodity WiFi 6E devices dissimilar from legacy IEEE 802.11n/ac/ax devices that most existing works focus on. We conduct experiments to find the reasons and behavior patterns of the new features (i.e., the four-way phase ambiguity) and propose our solutions accordingly. We take the fine-grained respiration sensing as a demonstration, and experimental results verify the effectiveness of our approach. Our approach is not application-specific so it could also benefit other WiFi sensing applications.

关键词： Wireless communication Wireless sensor networks Sensors Phase locked loops Wireless fidelity Standards IEEE 802.11 Standard Antennas

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Structure design enables stable anionic and cationic redox chemistry in a T2-type Li-excess layered oxide cathode

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Science Bulletin 2022年第4期67卷 381-388,M0004页

作者： Xin Cao Haifeng Li Yu Qiao Min Jia Hirokazu Kitaura Jianan Zhang Ping He Jordi Cabana Haoshen Zhou Energy Technology Research Institute National Institute of Advanced Industrial Science and Technology(AIST)Tsukuba 305-8568Japan Department of Chemistry University of Illinois at ChicagoChicagoIL 60607USA Center of Energy Storage Materials&Technology College of Engineering and Applied SciencesJiangsu Key Laboratory of Artificial Functional MaterialsNational Laboratory of Solid State Microstructuresand Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China Graduate School of System and Information Engineering University of TsukubaTsukuba 305-8573Japan College of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China

Coupled with anionic and cationic redox chemistry,Li-rich/excess cathode materials are prospective high-energy-density candidates for the next-generation Li-ion ***,irreversible lattice oxygen loss would exacerbate irreversible transition metal migration,resulting in a drastic voltage decay and capacity ***,a metastable layered Li-excess cathode material,T2-type Li_(0.72)[Li_(0.12)Ni_(0.36)Mn_(0.52)]O_(2),was developed,in which both oxygen stacking arrangement and Li coordination environment fundamentally differ from that in conventional O3-type layered *** means of the reversible Li migration processes and structural evolutions,not only can voltage decay be effectively restrained,but also excellent capacity retention can be achieved upon long-term ***,irreversible/reversible anionic/cationic redox activities have been well assigned and quantified by various in/ex-situ spectroscopic techniques,further clarifying the charge compensation mechanism associated with(de)*** findings of the novel T2 structure with the enhanced anionic redox stability will provide a new scope for the development of high-energy-density Li-rich cathode materials.

关键词： Cathode materials Layered oxides Voltage decay Lattice oxygen release Structural stability

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A fine-tuned large language model based molecular dynamics agent for code generation to obtain material thermodynamic parameters

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Scientific Reports 2025年第1期15卷 1-11页

作者： Shi, Zhuofan Xin, Chunxiao Huo, Tong Jiang, Yuntao Wu, Bowen Chen, Xingyue Qin, Wei Ma, Xinjian Huang, Gang Wang, Zhenyu Jing, Xiang School of Software and Microelectronics Peking University Beijing 102600 China National Key Laboratory of Data Space Technology and System Beijing 100195 China Advanced Institute of Big Data Beijing 100195 China Institute of Information Engineering Chinese Academy of Sciences Beijing 100085 China

In the field of materials science, addressing the complex relationship between the material structure and properties has increasingly involved leveraging the text generation capabilities of AI-generated content (AIGC) models for tasks that include literature mining and data analysis. However, theoretical calculations and code development remain labor-intensive challenges. This paper proposes a novel approach based on text-to-code generation, utilizing large language models to automate the implementation of simulation programs in materials science. The effectiveness of automated code generation and review is validated with thermodynamics simulations based on the LAMMPS software as a foundation. This study introduces Molecular Dynamics Agent (MDAgent), a framework designed to guide large models in automatically generating, executing, and refining simulation code. In addition, a thermodynamic simulation code dataset for LAMMPS was constructed to fine-tune the language model. Expert evaluation scores demonstrate that MDAgent significantly improves the code generation and review capabilities. The proposed approach reduces the average task time by 42.22%, as compared to traditional models, thus highlighting its potential applications in the field of materials science. © The Author(s) 2025.

关键词： Agent LLM Materials science

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NTIRE 2023 Challenge on 360° Omnidirectional Image and Video Super-Resolution: Datasets, Methods and Results

NTIRE 2023 Challenge on 360° Omnidirectional Image and Vide...

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2023 IEEE/CVF Conference on Computer Vision and Pattern Recognition Workshops, CVPRW 2023

作者： Cao, Mingdeng Mou, Chong Yu, Fanghua Wang, Xintao Zheng, Yinqiang Zhang, Jian Dong, Chao Li, Gen Shan, Ying Timofte, Radu Sun, Xiaopeng Li, Weiqi Sheng, Xuhan Chen, Bin Ma, Haoyu Cheng, Ming Zhao, Shijie Huang, Huaibo Zhou, Xiaoqiang Ai, Yuang He, Ran Wu, Renlong Yang, Yi Zhang, Zhilu Zhang, Shuohao Li, Junyi Chen, Yunjin Ren, Dongwei Zuo, Wangmeng Yang, Hao-Hsiang Chen, Yi-Chung Huang, Zhi-Kai Chen, Wei-Ting Chiang, Yuan-Chun Chang, Hua-En Chen, I.-Hsiang Hsieh, Chia-Hsuan Kuo, Sy-Yen Zhang, Zebin Zhang, Jiaqi Wang, Yuhui Cui, Shuhao Huang, Junshi Zhu, Li Tian, Shuman Yu, Wei Luo, Bingchun Cui, Wanwan Xu, Tianyu Li, Chunyang Bao, Long Sun, Heng Zhang, Zhenyu Wang, Qian The University of Tokyo Japan Arc Lab Tencent Pcg China Peking University China Shenzhen Institute of Advanced Technology Cas China Platform Technologies Tencent Online Video China Computer Vision Lab Ifi & Caidas University of Würzburg Germany ByteDance China Peking University Shenzhen Graduate School China Mais&cripac Institute of Automation Chinese Academy of Sciences China School of Artificial Intelligence University of Chinese Academy of Sciences China University of Science and Technology of China China Beijing Institute of Technology China School of Information Science and Technology ShanghaiTech University China Harbin Institute of Technology China Graduate Institute of Electronics Engineering National Taiwan University Taiwan Department of Electrical Engineering National Taiwan University Taiwan Graduate Institute of Communication Engineering National Taiwan University Taiwan ServiceNow United States ShanghaiTech University China Meituan China Xiaomi Inc

ISBN: (纸本)9798350302493

This report introduces two high-quality datasets Flickr360 and ODV360 for omnidirectional image and video super-resolution, respectively, and reports the NTIRE 2023 challenge on 360° omnidirectional image and video super-resolution. Unlike ordinary 2D images/videos with a narrow field of view, omnidirectional images/videos can represent the whole scene from all directions in one shot. There exists a large gap between omnidirectional image/video and ordinary 2D image/video in both the degradation and restoration processes. The challenge is held to facilitate the development of omnidirectional image/video super-resolution by considering their special characteristics. In this challenge, two tracks are provided: one is the omnidirectional image super-resolution and the other is the omnidirectional video super-resolution. The task of the challenge is to super-resolve an input omnidirectional image/video with a magnification factor of ×4. Realistic omnidirectional downsampling is applied to construct the datasets. Some general degradation(e.g., video compression) is also considered for the video track. The challenge has 100 and 56 registered participants for those two tracks. In the final testing stage, 7 and 3 participating teams submitted their results, source codes, and fact sheets. Almost all teams achieved better performance than baseline models by integrating omnidirectional characteristics, reaching compelling performance on our newly collected Flickr360 and ODV360 datasets. © 2023 IEEE.

关键词： Image compression

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The First Experimental Study of Monocular Visual Localization for Train using Deep Learning Method

The First Experimental Study of Monocular Visual Localizatio...

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IEEE International Conference on Cloud Computing and Intelligence systems (CCIS)

作者： Yong Wang Junqing Xie Jingtao Zhang Shu Li Kai Fan Miao Zhang Advanced Institute of Information Technology of Peking University Hangzhou China Hangzhou Innovation Institute Beihang University Hangzhou China The Center of National Railway Intelligent Transportation System Engineering and Technology Beijing China Signal & Communication Research Institute China Academy of Railway Sciences Corporation Limited Beijing China

The development of a scalable and adaptable trackside and on-board coordinated control system (CCS+) is a top priority for the digital and automated train operations of future railways. One of the most important and reliable solutions in CCS+ is train positioning, which is called GLAT (Generic Location-Awareness Tools). The technologies of GLAT can rely on many methods like GNSS such as INS/GPS. In this paper we introduce a deep learning method to recognize the location through only monocular cameras. This method can be very useful when, for example, in "satellite signal blind spots" such as tunnels and mountainous areas or even no GPS signals at all. We carried out the first visual train positioning research experiment in the China national Railway Test Center (East Suburban Branch). By using a well-trained Train Localization Network, we demonstrate that trains can successfully recognize the real-time location when it moves along its route. Compared with traditional INS/GNSS integrated navigation scheme, the computer vision method is more robust and attractive since it brings trains an "intelligent brain", the train can deduce the localization by exploring its own "visual memory". This kind of capability can accelerate more intelligence utilized by modern trains.

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Proposal of a Smart Bicycle Tourism Improving Tourability and Safety for Tourists by Mesh LPWA Communication system 8

Proposal of a Smart Bicycle Tourism Improving Tourability an...

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8th International Symposium on Computing and Networking Workshops, CANDARW 2020

作者： Uchim, Tomonari Chiba, Shinji National Institute of Technology Sendai College Advanced Course of Information and Electronic Systems Sendai Japan National Institute of Technology Sendai College Department of General Engineering Sendai Japan

ISBN: (纸本)9781728199191

In many local regions, the population is decreasing because of outflow of young people to city areas and the declining birth rate and aging population, so a tourism promotion is expected as a method of regional activation. But it is difficult to invite tourists to a minor local region by a common tourism promotion. Further the tourism industry must response to COVID-19 and large-scale natural disasters that have frequently occurred in recent years. In this study, we propose a bicycle tourism system using LPWA communication helping to travel around tourist destinations safely and efficiently. Basics of the bicycle tourism system was developed and investigated the possibility and usefulness. © 2020 IEEE.

关键词： Bicycles

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Branch-and-cut-and-price for agile earth observation satellite scheduling

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European Journal of Operational Research 2025年

作者： Peng, Guansheng Wang, Jianjiang Song, Guopeng Gunawan, Aldy Xing, Lining Vansteenwegen, Pieter School of Advanced Engineering and Great Bay Institute for Advanced Study Great Bay University Dongguan523000 China Defense Innovation Institute Chinese Academy of Military Science Beijing100071 China College of Systems Engineering National University of Defense Technology Changsha410073 China National Key Laboratory of Information Systems Engineering National University of Defense Technology Changsha410073 China School of Computing and Information Systems Singapore Management University Singapore178902 Singapore Research Institute of Intelligent Control and Manufacturing System Jiangsu University of Technology Changzhou213001 China KU Leuven Institute for Mobility - CIB Leuven3001 Belgium

The Agile Earth Observation Satellite scheduling selects and sequences satellite observations of possible targets on the Earth's surface, each with a specific profit and multiple time windows. The objective is to maximize the collected profit of all observations completed under some operational constraints. The problem can be modeled as a variant of the Team Orienteering Problem with Time Windows (TOPTW). The key differences with the regular TOPTW are twofold: first, a time-dependent transition time is required for each pair of consecutive observations to adjust the camera's look angles. Second, the time windows of each target vary during different observation cycles, called "orbits". Some targets are invisible during certain orbits. We call this variant the Time-dependent Team Orienteering Problem with Variable Time Windows. In this paper, we present an efficient branch-and-cut-and-price (BCP) algorithm that exploits the problem's characteristics to solve it to optimality. Some algorithmic enhancements have been implemented, such as a Lagrangian bound, an ng-path relaxation, a primal heuristic, and subset-row inequalities. Extensive experiments on different configurations of benchmark instances demonstrate the superior performance of the proposed BCP algorithm and its algorithmic enhancements. Moreover, the primal heuristic yields a high-quality lower bound and outperforms state-of-the-art heuristics. Finally, we adopt our framework to solve the well-known TOPTW, and our algorithm is much faster than state-of-the-art exact algorithms. © 2025 Elsevier B.V.

关键词： Branch and bound method

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Exploiting galvanic effect in Ag-Al alloy ion reservoir of resistive switching device for high-density cross-point array memory system

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AIP Advances 2025年第5期15卷

作者： Lim, Seokjae Woo, Jiyong IC Design Education Center Kyungpook National University Daegu41566 Korea Republic of Advanced Energy Research Center Digital Convergence Division Gumi Electronics and Information Technology Research Institute Gumi39171 Korea Republic of School of Electronic and Electrical Engineering Kyungpook National University Daegu41566 Korea Republic of

A silver (Ag)-based two-terminal semiconductor device exhibits resistive switching behavior driven by Ag+ ion migration. The migration of Ag+ ions, generated through the oxidation of the Ag electrode, forms a Ag filament, resulting in a low-resistance state. Conversely, the outward diffusion of Ag+ ions, caused by the oxidation of neutral Ag within the filament, leads to the dissolution of the filament and a high-resistance state. Typically, in Ag-based two-terminal devices, the filament dissolves when the externally applied voltage is reduced, resulting in volatile threshold-switching characteristics. In this study, we observed that the introduction of an aluminum (Al) layer above or below the Ag electrode increases the electrical energy required for the filament dissolution. The presence of the Al element, which has a lower standard reduction potential than Ag, induces the galvanic effect, which suppresses the generation of Ag+ ions from the Ag filament. This, in turn, raises the electrical energy needed for filament dissolution, resulting in non-volatile memory-switching characteristics. To stabilize the memory-switching characteristics, the optimal amount of Al was explored by creating an Ag-Al alloy ion reservoir via combinatorial sputtering. Based on experimental findings, a resistive switching device with an Ag0.5Al0.5 alloy ion reservoir effectively supplied the optimal amount of Ag+ ions to the HfO2 electrolyte, enhancing the stability of the Ag filament and enabling non-volatile memory-switching. The one-selector-one-resistor (1S-1R) configuration was successfully achieved by depositing pure Ag and Ag0.5Al0.5 ionic reservoirs side-by-side on top of the HfO2 electrolyte, resulting in a monolithically integrated 1S-1R structure. © 2025 Author(s).

关键词： Monolithic integrated circuits

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