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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

npj computational Materials 2015年第1期1卷 15-29页

作者： Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton Department of Materials Science and Engineering Northwestern UniversityEvanstonILUSA FIZ Karlsruhe—Leibniz Institute for Information infrastructure Eggenstein-LeopoldshafenGermany

The Open Quantum Materials Database(OQMD)is a high-throughput database currently consisting of nearly 300,000 density functional theory(DFT)total energy calculations of compounds from the Inorganic Crystal Structure Database(ICSD)and decorations of commonly occurring crystal *** maximise the impact of these data,the entire database is being made available,without restrictions,at ***/*** this paper,we outline the structure and contents of the database,and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of *** represents the largest comparison between DFT and experimental formation energies to *** apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/*** order to estimate how much error to attribute to the DFT calculations,we also examine deviation between different experimental measurements themselves where multiple sources are available,and find a surprisingly large mean absolute error of 0.082 eV/***,we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental ***,we evaluate the stability of compounds in the OQMD(including compounds obtained from the ICSD as well as hypothetical structures),which allows us to predict the existence of~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery,based on historical data available within the ICSD.

关键词： Quantum DFT Open

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O'Hare Airport roadway traffic prediction via data fusion and Gaussian process regression

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Journal of Traffic and Transportation Engineering(English Edition) 2024年第4期11卷 721-732页

作者： Damola M.Akinlana Arindam Fadikar Stefan M.Wild Natalia Zuniga-Garcia Joshua Auld Department of Mathematics and Statistics University of South FloridaTampaFL 33620USA Decision and infrastructure Sciences Division Argonne National LaboratoryLemontIL 60439USA Applied Mathematics and computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Industrial Engineering and Management Sciences Northwestern UniversityEvanstonIL 60208USA Argonne National Laboratory Energy SystemsLemontIL 60439USA

This study proposes an approach of leveraging information gathered from multiple traffic data sources at different resolutions to obtain approximate inference on the traffic distribution of Chicago's O'Hare Airport ***,it proposes the ingestion of traffic datasets at different resolutions to build spatiotemporal models for predicting the distribution of traffic volume on the road *** to its good adaptability and flexibility for spatiotemporal data,the Gaussian process(GP)regression was employed to provide short-term forecasts using data collected by loop detectors(sensors)and supplemented by telematics *** GP regression is used to make predictions of the distribution of the proportion of sensor data traffic volume represented by the telematics data for each location of the ***,the fitted GP model can be used to determine the approximate traffic distribution for a testing location outside of the training *** in the transportation sector can find the results of this work helpful for making informed decisions relating to current and future transportation conditions in the area.

关键词： Spatio-temporal Data fusion Gaussian process Multimodal data Airport traffic O'Hare Airport

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MCWOA Scheduler:Modified Chimp-Whale Optimization Algorithm for Task Scheduling in Cloud Computing

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Computers, Materials & Continua 2024年第2期78卷 2593-2616页

作者： Chirag Chandrashekar Pradeep Krishnadoss Vijayakumar Kedalu Poornachary Balasundaram Ananthakrishnan School of Computer Science and Engineering Vellore Institute of TechnologyChennai600127India Center for cyber Physical Systems School of Computer Science and EngineeringVellore Institute of TechnologyChennai600127India

Cloud computing provides a diverse and adaptable resource pool over the internet,allowing users to tap into various resources as *** has been seen as a robust solution to relevant challenges.A significant delay can hamper the performance of IoT-enabled cloud ***,efficient task scheduling can lower the cloud infrastructure’s energy consumption,thus maximizing the service provider’s revenue by decreasing user job processing *** proposed Modified Chimp-Whale Optimization Algorithm called Modified Chimp-Whale Optimization Algorithm(MCWOA),combines elements of the Chimp Optimization Algorithm(COA)and the Whale Optimization Algorithm(WOA).To enhance MCWOA’s identification precision,the Sobol sequence is used in the population initialization phase,ensuring an even distribution of the population across the solution ***,the traditional MCWOA’s local search capabilities are augmented by incorporating the whale optimization algorithm’s bubble-net hunting and random search mechanisms into MCWOA’s position-updating *** study demonstrates the effectiveness of the proposed approach using a two-story rigid frame and a simply supported beam *** outcomes reveal that the new method outperforms the original MCWOA,especially in multi-damage detection *** excels in avoiding false positives and enhancing computational speed,making it an optimal choice for structural damage *** efficiency of the proposed MCWOA is assessed against metrics such as energy usage,computational expense,task duration,and *** simulated data indicates that the new MCWOA outpaces other methods across all *** study also references the Whale Optimization Algorithm(WOA),Chimp Algorithm(CA),Ant Lion Optimizer(ALO),Genetic Algorithm(GA)and Grey Wolf Optimizer(GWO).

关键词： Cloud computing scheduling chimp optimization algorithm whale optimization algorithm

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Abnormal Traffic Detection for Internet of Things Based on an Improved Residual Network

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Computers, Materials & Continua 2024年第6期79卷 4433-4448页

作者： Tingting Su Jia Wang Wei Hu Gaoqiang Dong Jeon Gwanggil School of Computer Science and Technology Xinjiang UniversityUrumqi830046China School of cyber Science and Engineering Jinling Institute of Technology CityNanjing210000China College of Information Technology Incheon National UniversityIncheon22012Korea

Along with the progression of Internet of Things(IoT)technology,network terminals are becoming continuously more *** has been widely applied in various scenarios,including urban infrastructure,transportation,industry,personal life,and other socio-economic *** introduction of deep learning has brought new security challenges,like an increment in abnormal traffic,which threatens network *** feature extraction leads to less accurate classification *** abnormal traffic detection,the data of network traffic is high-dimensional and *** data not only increases the computational burden of model training but also makes information extraction more *** address these issues,this paper proposes an MD-MRD-ResNeXt model for abnormal network traffic *** fully utilize the multi-scale information in network traffic,a Multi-scale Dilated feature extraction(MD)block is *** module can effectively understand and process information at various scales and uses dilated convolution technology to significantly broaden the model’s receptive *** proposed Max-feature-map Residual with Dual-channel pooling(MRD)block integrates the maximum feature map with the residual *** module ensures the model focuses on key information,thereby optimizing computational efficiency and reducing unnecessary information *** results show that compared to the latest methods,the proposed abnormal traffic detection model improves accuracy by about 2%.

关键词： Abnormal network traffic deep learning residual network multi-scale feature extraction max-feature-map

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Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction

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npj computational Materials 2023年第1期9卷 1443-1452页

作者： Amirkoushyar Ziabari S.V.Venkatakrishnan Zackary Snow Aleksander Lisovich Michael Sprayberry Paul Brackman Curtis Frederick Pradeep Bhattad Sarah Graham Philip Bingham Ryan Dehoff Alex Plotkowski Vincent Paquit Energy and Electrification infrastructure Division Oak Ridge National LaboratoryKnoxvilleTN 37830USA ZEISS Industrial Metrology LLC Maple GroveMN 55369USA Manufacturing Science Division Oak Ridge National LaboratoryOak RidgeTNUSA Materials Science and Technology Division Oak Ridge National LaboratoryOak RidgeTNUSA

Metal additive manufacturing(AM)offers flexibility and cost-effectiveness for printing complex parts but is limited to few *** new alloys requires process parameter optimisation to produce consistent,high-quality ***-resolution X-ray computed tomography(XCT)has not been effective for this task due to artifacts,slow scan speed,and *** propose a deep learning-based approach for rapid XCT acquisition and reconstruction of metal AM parts,leveraging computer-aided design models and physics-based simulations of nonlinear interactions between X-ray radiation and *** significantly reduces beam hardening and common XCT *** demonstrate high-throughput characterisation of over a hundred AlCe alloy components,quantifying improvements in characterisation time and quality compared to high-resolution microscopy and *** approach facilitates investigating the impact of process parameters and their geometry dependence in metal AM.

关键词： rapid alloy character

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tsrCert:Traceable Self-Randomization Certificate and Its Application to Blockchain Supervision

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Tsinghua Science and Technology 2023年第6期28卷 1128-1147页

作者： Yan Zhu Haibin Zheng Bo Qin Wanting Fu Zhenwei Guo Yujue Wang Qianhong Wu Bingyu Li Xuan Ding School of cyber Science and Technology Beihang UniversityBeijing 100191China Hangzhou Innovation Institute Beihang UniversityHangzhou 310051China Key Laboratory of Cryptography of Zhejiang Province Hangzhou Normal UniversityHangzhou 311121China School of Information Renmin University of ChinaBeijing 100872China School of Software and BNRist Tsinghua UniversityBeijing 100084China

Traditional public key infrastructure(PKI)only provides authentication for network communication,and the standard X.509 certificate used in this architecture reveals the user’s *** lack of privacy protection no longer satisfies the increasing demands for personal *** an optimized anonymous PKI certificate realizes anonymity,it has the potential to be abused due to the lack of identity ***,maintaining a balance between user anonymity and traceability has become an increasing requirement for current *** paper introduces a novel traceable self-randomization certificate authentication scheme based on PKI architecture that achieves both anonymity and *** propose a traceable self-randomization certificate authentication scheme based on the short randomizable ***,certificate users can randomize the initial certificate and public key into multiple anonymous certificates and public keys by themselves under the premise of traceability,which possesses lower computational complexity and fewer interactive *** can exhibit different attributes of themselves in different scenarios,randomizing the attributes that do not necessarily need to be *** security and performance analysis,we demonstrate the suitability of the improved PKI architecture for practical ***,we provide an application of the proposed scheme to the permissioned blockchain for supervision.

关键词： public key infrastructure traceable self-randomization certificate randomizable signature anonymity and traceability blockchain supervision

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与耐多药肺结核相关的放射学征象的文献分析

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新发传染病电子杂志 2018年第4期3卷 244-253页

作者：王毅翔 Myung Jin Chung Aliaksandr Skrahin Alex Rosenthal Andrei Gabrielian Michael Tartakovsky 于英杰陆普选香港中文大学医学院影像及介入放射学系中国香港新界沙田 Department of Radiology and Center for Imaging Science Samsung Medical CenterSungkyunkwan University School of MedicineSeoulKorea Republican Scientific and Practical Centre of Pulmonology and Tuberculosis Ministry of HealthMinskBelarus Belarus State Medical University MinskBelarus office of cyber infrastructure and computational biology National Institute of Allergy and Infectious DiseasesNational Institutes of HealthDepartment of Health and Human ServicesBethesdaMarylandUSA 吉林省结核病医院长春130502 深圳市慢性病防治中心广东深圳518020

背景尽管肺药物敏感结核(DS-TB)和耐多药结核(MDR-TB)的诊断需要微生物检查证实,但胸部影像学早期识别可疑MDR-TB可以对诊断过程提供指引。本文对文献资料中与MDR-TB相关的放射学征象进行分析。方法于2018年1月29日搜索PubMed数据库,搜... 详细信息

背景尽管肺药物敏感结核(DS-TB)和耐多药结核(MDR-TB)的诊断需要微生物检查证实,但胸部影像学早期识别可疑MDR-TB可以对诊断过程提供指引。本文对文献资料中与MDR-TB相关的放射学征象进行分析。方法于2018年1月29日搜索PubMed数据库,搜索关键字组合为"((extensive drug resistant tuberculosis)OR(multidrug-resistant tuberculosis))AND(CT or radiograph or imaging or X-ray or computed tomography)",并分析了报道DS-TB和MDR-TB放射学征象的英文文献。结果我们发现和分析了与分析目的有充分相关性的17篇文章。我们将报告的肺MDR-TB病例分为四个类别:(1)之前治疗过(继发或获得性)的HIV阴性成人MDRTB;(2)新发(或原发)HIV阴性成人MDR-TB;(3)HIV阳性成人MDR-TB;(4)儿童MDR-TB。肺MDR-TB的常见放射学表现包括:小叶中央小结节、分枝状线征和结节影(树芽征)、斑块或叶实变、空洞和支气管扩张。虽然总体上MDR-TB病例倾向病变更广泛、更容易双侧发病、胸膜受累、支气管扩张,及肺体积缩小;但仅依据这些征象难以作出MDR-TB的鉴别诊断。迄今的文献提示,肺MDR-TB特异性较高的放射学征象是厚壁多发空洞病变(特别是空洞≥3个时),虽然可能其敏感性不高。对于成人HIV阴性患者,与继发MDR-TB一致,新发MDR-TB也往往有较高的空洞病变发生率,估计在70%左右。结论厚壁多发空洞病变是提示MDR-TB诊断最有意义的放射学征象。未来的研究应该细致地量化空洞病变形态特征。

关键词：鉴别诊断结核病耐多药断层扫描 X线肺

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Guest Editorial for Special Issue on cyber-Physical Systems

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IEEE/CAA Journal of Automatica Sinica 2015年第3期2卷 233-234页

作者： Youxian Sun Xinping Guan Jiming Chen Yilin Mo Zhejiang University the Chinese Academy of Engineering the Institute of Industrial Process Control and the National Engineering Research Center of Industrial Automation Zhejiang University Department of Automation Shanghai Jiao Tong University University Research Management office Shanghai Jiao Tong University the Key Laboratory of Systems Control and Information Processing Ministry of Education of China the prestigious Innovative Research Team of the National Natural Science Foundation of China(NSFC) Department of Control Science and Engineering group of Networked Sensing and Control in the State Key laboratory of Industrial Control Technology Institute of Industrial Process Control at Zhejiang University the School of Electrical and Electronic Engineering at Nanyang Technological University

Ⅰ.Introduction cyber-PHYSICAL system is a system of collaborating computational elements to control physical *** coordination and the tight link between computational,virtual and physical resources in cyber-physical system will have a pervasive effect on our everyday *** development of cyber-physical system will create new opportunities for the introduction of services that will enhance the quality of life

关键词： for WSAN Guest Editorial for Special Issue on cyber-Physical Systems of into on WSN is

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用文献计量数据解读中国和印度的科技发展

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科学观察 2007年第4期2卷 1-6页

作者： Ronald N. Kostoff Michael B. Briggs Robert L. Rushenberg Christine A. Bowles Sujit Bhattacharya Dustin Johnson Alan S. Icenhour Kimberly Nikodym Ryan B. Barth Simha Dodbele Michael Pecht 朱海峰 office of Naval Research 875 N.Randolph St.ArlingtonVA 22217USA. Marine Corps Warfighting Laboratory 3255 Meyers AveQuanticoVA 22134USA. DDL-OMNI Engineering LLC8260 Greensboro DriveMcLeanVA 22102USA. National Institute of Science Technology and Development StudiesPusa GateK.S.Krishnan MargNew Delhi-110012India. office of Naval Research 875 N. Randolph St.ArlingtonVA 22217USA. University of Maryland College ParkMD 20742USA.

该文采用SCI/SSCI数据库,对通信联系人中至少含有一位印度/中国人的科技论文进行了文献计量学和计算语言学分析。依据对印度和中国科技文献单独分析的结果,深入地探讨了两国在科技领域的差异。借助不同的分析技术,包括影响因子分析、相... 详细信息

该文采用SCI/SSCI数据库,对通信联系人中至少含有一位印度/中国人的科技论文进行了文献计量学和计算语言学分析。依据对印度和中国科技文献单独分析的结果,深入地探讨了两国在科技领域的差异。借助不同的分析技术,包括影响因子分析、相关性图解以及文档聚类(传统聚类和模糊聚类),多角度地分析了中国和印度科技文献的基本学科结构体系(主要作者、研究单位等)与主要学科结构(学科重点以及学科重点之间的关系)。第一部分内容介绍了中国科技文献评估,第二部分阐述了印度科技文献评估,第三部分则为印度和中国科研成果的多角度比较。

关键词：中国印度科学技术研究评价研究评估技术评估文本挖掘文献计量学计算语言学文档聚类因子分析相关图核心竞争力

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