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Assessing Trustworthy AI in Times of COVID-19: Deep Learning for Predicting a Multiregional Score Conveying the Degree of Lung Compromise in COVID-19 Patients

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IEEE Transactions on Technology and Society

IEEE Transactions on Technology and Society 2022年第4期3卷 272-289页

作者： Allahabadi, Himanshi Amann, Julia Balot, Isabelle Beretta, Andrea Binkley, Charles Bozenhard, Jonas Bruneault, Frederick Brusseau, James Candemir, Sema Cappellini, Luca Alessandro Chakraborty, Subrata Cherciu, Nicoleta Cociancig, Christina Coffee, Megan Ek, Irene Espinosa-Leal, Leonardo Farina, Davide Fieux-Castagnet, Genevieve Frauenfelder, Thomas Gallucci, Alessio Giuliani, Guya Golda, Adam Van Halem, Irmhild Hildt, Elisabeth Holm, Sune Kararigas, Georgios Krier, Sebastien A. Kuhne, Ulrich Lizzi, Francesca Madai, Vince I. Markus, Aniek F. Masis, Serg Mathez, Emilie Wiinblad Mureddu, Francesco Neri, Emanuele Osika, Walter Ozols, Matiss Panigutti, Cecilia Parent, Brendan Pratesi, Francesca Moreno-Sanchez, Pedro A. Sartor, Giovanni Savardi, Mattia Signoroni, Alberto Sormunen, Hanna-Maria Spezzatti, Andy Srivastava, Adarsh Stephansen, Annette F. Theng, Lau Bee Tithi, Jesmin Jahan Tuominen, Jarno Umbrello, Steven Vaccher, Filippo Vetter, Dennis Westerlund, Magnus Wurth, Renee Zicari, Roberto V. Ey Netherlands Enterprise Intelligence Department Amsterdam1083 HP Netherlands Eth Zurich Health Ethics and Policy Lab Department of Health Sciences and Technology Zürich8092 Switzerland Center for Diplomatic and Strategic Studies Postgraduate Studies in Diplomacy and International Relations Paris75015 France Pisa56124 Italy Hackensack Meridian Health Bioethics Center EdisonNJ08820 United States University of Oxford Faculty of Philosophy OxfordOX2 6GG United Kingdom Collège André- Laurendeau Philosophie Department MontrealQCH8N 2J4 Canada Université du Québec À Montréal École des Médias MontrealQCH2L 2C4 Canada Pace University Philosophy Department New YorkNY10038 United States The Ohio State University Wexner Medical Center Department of Radiology ColumbusOH43210 United States Humanitas Research Hospital Department of Radiology Milan20089 Italy Humanitas University Department of Biomedical Sciences Milan20089 Italy University of New England Faculty of Science Agriculture Business and Law ArmidaleNSW2351 Australia University of Technology Sydney Faculty of Engineering and Information Technology SydneyNSW2007 Australia Scuola Superiore Sant'Anna European Centre of Excellence on the Regulation of Robotics and Ai Pisa56127 Italy University of Bremen Group of Computer Architecture Bremen28359 Germany New York University Grossman School of Medicine Division of Infectious Diseases and Immunology Department of Medicine New YorkNY10016 United States Digital Institute Ai Research Section Stockholm16731 Sweden Arcada University of Applied Sciences Department of Business Management and Analytics Helsinki00550 Finland University of Brescia Radiological Sciences and Public Health Department of Medical and Surgical Specialties Brescia25121 Italy Sncf Reseau Sa Ethique Groupe La Plaine93418 France Institute of Diagnostic and Interventional Radiology University Hospital Zurich Zürich8091 Switzerland Eindhoven University of Tech

This article's main contributions are twofold: 1) to demonstrate how to apply the general European Union's High-Level Expert Group's (EU HLEG) guidelines for trustworthy AI in practice for the domain of healthcare and 2) to investigate the research question of what does 'trustworthy AI' mean at the time of the COVID-19 pandemic. To this end, we present the results of a post-hoc self-assessment to evaluate the trustworthiness of an AI system for predicting a multiregional score conveying the degree of lung compromise in COVID-19 patients, developed and verified by an interdisciplinary team with members from academia, public hospitals, and industry in time of pandemic. The AI system aims to help radiologists to estimate and communicate the severity of damage in a patient's lung from Chest X-rays. It has been experimentally deployed in the radiology department of the ASST Spedali Civili clinic in Brescia, Italy, since December 2020 during pandemic time. The methodology we have applied for our post-hoc assessment, called Z-Inspection®, uses sociotechnical scenarios to identify ethical, technical, and domain-specific issues in the use of the AI system in the context of the pandemic. © 2020 IEEE.

关键词： COVID-19

AGlobal benchmark of algorithms for segmentinglate gadolinium-enhanced cardiac magnetic resonance imaging

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arXiv 2020年

作者： Xiong, Zhaohan Xia, Qing Hu, Zhiqiang Huang, Ning Bian, Cheng Zheng, Yefeng Vesal, Sulaiman Ravikumar, Nishant Maier, Andreas Yang, Xin Heng, Pheng-Ann Ni, Dong Li, Caizi Tong, Qianqian Si, Weixin Puybareau, Elodie Khoudli, Younes Géraud, Thierry Chen, Chen Bai, Wenjia Rueckert, Daniel Xu, Lingchao Zhuang, Xiahai Luo, Xinzhe Jia, Shuman Sermesant, Maxime Liu, Yashu Wang, Kuanquan Borra, Davide Masci, Alessandro Corsi, Cristiana De Vente, Coen Veta, Mitko Karim, Rashed Preetha, Chandrakanth Jayachandran Engelhardt, Sandy Qiao, Menyun Wang, Yuanyuan Tao, Qian Nuñez-Garcia, Marta Camara, Oscar Savioli, Nicolo Lamata, Pablo Zhao, Jichao Auckland Bioengineering Institute University of Auckland Auckland New Zealand State Key Lab of Virtual Reality Technology and Systems Beihang University Beijing China School of Electronics Engineering and Computer Science Peking University Beijing China SenseTime Inc Shenzhen China Tencent Jarvis Laboratory Shenzhen China Pattern Recognition Lab Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany Department of Computer Science and Engineering Chinese University of Hong Kong Hong Kong National-Regional Key Technology Engineering Laboratory for Medical Ultrasound School of Biomedical Engineering Shenzhen University Shenzhen China School of Computer Science Wuhan University Wuhan China Shenzhen Key Laboratory of Virtual Reality and Human Interaction Technology Shenzhen Institutes of Advanced Technology Chinese Academy of Sciences Shenzhen China Epita Research and Development Laboratory Paris France Department of Computing Imperial College London London United Kingdom School of Naval Architecture Shanghai Jiao Tong University Ocean & Civil Engineering Shanghai China School of Data Science Fudan University Shanghai China Epione Research Group Universite Cote d'Azur Inria Sophia Antipolis France Harbin Institute of Technology School of Computer Science and Technology Harbin China Department of Electric University of Bologna Electronic and Information Engineering Cesena Italy Department of Biomedical Engineering Eindhoven University of Technology Eindhoven Netherlands School of Biomedical Engineering and Imaging Sciences Kings College London London United Kingdom Faculty of Electrical Engineering and Information Technology University of Magdeburg Magdeburg Germany Heidelberg University Hospital Germany Biomedical Engineering Center Fudan University Shanghai China Department of Radiology Leiden University Medical Center Leiden Netherlands Department of Information and Communication Technologies Universitat Pompeu Fabra Barcelona Spain D

Segmentation of cardiac images, particularly late gadolinium-enhanced magnetic resonance imaging (LGE-MRI)widely used for visualizing diseased cardiacstructures, is a crucial first step for clinical diagnosis and treatment. However, direct segmentation ofLGE-MRIsischallenging due to *** most clinical studies have relied on manual and labor-intensive approaches, automatic methods are of high interest, particularly optimized machine learning *** address this, we organized the "2018 Left Atrium Segmentation Challenge" using 154 3D LGE-MRIs, currently the world's largest cardiac LGE-MRI dataset, and associated labels of the left atriumsegmented by three medical experts,ultimately attractingthe participation of27 international teams. In this paper, extensive analysis of the submitted algorithms using technical and biological metrics was performed by undergoing subgroup analysis and conducting hyper-parameter analysis,offeringan overall picture ofthe major design choices of convolutional neural networks(CNNs) and practical considerations for achieving state-of-the-art left atrium segmentation. Results show the top methodachieved a dice score of 93.2%and a mean surface to a surface distance of 0.7mm, significantly outperforming prior state-of-the-art. Particularly, our analysisdemonstrated that double, sequentially usedCNNs, in which a first CNN is used for automatic region-of-interestlocalization and a subsequent CNN is used for refinedregional segmentation, achieved far superiorresults than traditional methods and pipelinescontaining *** findings from this study can potentially be extended to other imaging datasets and modalities, having an impact on the wider medical imaging *** large-scale benchmarking study makes a significant step towards much-improved segmentation methods for cardiac LGE-MRIs, and will serveas animportant benchmark for evaluating and comparing the future works in the field. Copyright © 2020, Th

关键词： Magnetic resonance imaging

THz near-field imaging of extreme subwavelength metal structures

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arXiv 2021年

作者： Chen, Xinzhong Liu, Xiao Guo, Xiangdong Chen, Shu Hu, Hai Nikulina, Elizaveta Yao, Ziheng Betchel, Hans Martin, Michael C. Carr, G. Lawrence Dai, Qing Zhuang, Songlin Hu, Qing Zhu, Yiming Hillenbrand, Rainer Liu, Mengkun You, Guanjun Department of Physics and Astronomy Stony Brook University Stony BrookNY11794 United States Shanghai Key Lab of Modern Optical Systems Terahertz Technology Innovation Research Institute Engineering Research Center of Optical Instrument and System Ministry of Education University of Shanghai for Science and Technology Shanghai200093 China Division of Nanophotonics CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Beijing100190 China CIC nanoGUNE Donostia-San Sebastián20018 Spain CIC nanoGUNE UPV/EHU Donostia-San Sebastián20018 Spain IKERBARSQUE Basque Foundation of Science Bilbao48013 Spain Advanced Light Source Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States National Synchrotron Light Source II Brookhaven National Laboratory UptonNY11973 United States Department of Electrical Engineering and Computer Science Research Laboratory of Electronics Massachusetts Institute of Technology CambridgeMA02139 United States

Modern scattering-type scanning near-field optical microscopy (s-SNOM) has become an indispensable tool in material research. However, as the s-SNOM technique marches into the far-infrared (IR) and terahertz (THz) regimes, emerging experiments sometimes produce puzzling results. For example, "anomalies" in the near-field optical contrast have been widely reported. In this letter, we systematically investigate a series of extreme subwavelength metallic nanostructures via s-SNOM near-field imaging in the GHz to THz frequency range. We find that the near-field material contrast is greatly impacted by the lateral size of the nanostructure, while the spatial resolution is practically independent of it. The contrast is also strongly affected by the connectivity of the metallic structures to a larger metallic "ground plane". The observed effect can be largely explained by a quasi-electrostatic analysis. We also compare the THz s-SNOM results to those of the mid-IR regime, where the size-dependence becomes significant only for smaller structures. Our results reveal that the quantitative analysis of the near-field optical material contrasts in the long-wavelength regime requires a careful assessment of the size and configuration of metallic (optically conductive) structures. Copyright © 2021, The Authors. All rights reserved.

关键词： Metals

Designing Ecosystems of Intelligence from First Principles

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arXiv 2022年

作者： Friston, Karl J. Ramstead, Maxwell J.D. Kiefer, Alex B. Tschantz, Alexander Buckley, Christopher L. Albarracin, Mahault Pitliya, Riddhi J. Heins, Conor Klein, Brennan Millidge, Beren Sakthivadivel, Dalton A.R. Smithe, Toby St Clere Koudahl, Magnus Tremblay, Safae Essafi Petersen, Capm Fung, Kaiser Fox, Jason G. Swanson, Steven Mapes, Dan René, Gabriel VERSES AI Research Lab Los AngelesCA United States Wellcome Centre for Human Neuroimaging University College London London United Kingdom Department of Philosophy Monash University Melbourne Australia Sussex AI Group Department of Informatics University of Sussex Brighton United Kingdom Department of Computer Science Université du Québec à Montréal MontréalQC Canada Department of Experimental Psychology University of Oxford Oxford United Kingdom Department of Collective Behaviour Max Planck Institute of Animal Behavior Konstanz Germany Department of Biology University of Konstanz Konstanz Germany Centre for the Advanced Study of Collective Behaviour University of Konstanz Konstanz Germany Network Science Institute Northeastern University BostonMA United States Brain Network Dynamics Unit University of Oxford Oxford United Kingdom Department of Mathematics Stony Brook University Stony BrookNY United States Department of Physics and Astronomy Stony Brook University Stony BrookNY United States Department of Biomedical Engineering Stony Brook University Stony BrookNY United States Topos Institute BerkeleyCA United States Department of Electrical Engineering Eindhoven University of Technology Eindhoven Netherlands Department of Philosophy Université du Québec à Montréal MontréalQC Canada

This white paper lays out a vision of research and development in the field of artificial intelligence for the next decade (and beyond). Its denouement is a cyber-physical ecosystem of natural and synthetic sense-making, in which humans are integral participants—what we call "shared intelligence". This vision is premised on active inference, a formulation of adaptive behavior that can be read as a physics of intelligence, and which inherits from the physics of self-organization. In this context, we understand intelligence as the capacity to accumulate evidence for a generative model of one’s sensed world—also known as self-evidencing. Formally, this corresponds to maximizing (Bayesian) model evidence, via belief updating over several scales: i.e., inference, learning, and model selection. Operationally, this self-evidencing can be realized via (variational) message passing or belief propagation on a factor graph. Crucially, active inference foregrounds an existential imperative of intelligent systems;namely, curiosity or the resolution of uncertainty. This same imperative underwrites belief sharing in ensembles of agents, in which certain aspects (i.e., factors) of each agent’s generative world model provide a common ground or frame of reference. Active inference plays a foundational role in this ecology of belief sharing—leading to a formal account of collective intelligence that rests on shared narratives and goals. We also consider the kinds of communication protocols that must be developed to enable such an ecosystem of intelligences and motivate the development of a shared hyper-spatial modeling language and transaction protocol, as a first—and key—step towards such an ecology. © 2022, CC BY.

关键词： Ecosystems

NTIRE 2021 Challenge on Image Deblurring

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arXiv 2021年

作者： Nah, Seungjun Son, Sanghyun Lee, Suyoung Timofte, Radu Lee, Kyoung Mu Chen, Liangyu Zhang, Jie Lu, Xin Chu, Xiaojie Chen, Chengpeng Xiong, Zhiwei Xu, Ruikang Xiao, Zeyu Huang, Jie Zhang, Yueyi Xi, Si Wei, Jia Bai, Haoran Cheng, Songsheng Wei, Hao Sun, Long Tang, Jinhui Pan, Jinshan Lee, Donghyeon Lee, Chulhee Kim, Taesung Wang, Xiaobing Zhang, Dafeng Pan, Zhihong Lin, Tianwei Wu, Wenhao He, Dongliang Li, Baopu Li, Boyun Xi, Teng Zhang, Gang Liu, Jingtuo Han, Junyu Ding, Errui Tao, Guangpin Chu, Wenqing Cao, Yun Luo, Donghao Tai, Ying Lu, Tong Wang, Chengjie Li, Jilin Huang, Feiyue Chen, Hanting Chen, Shuaijun Guo, Tianyu Wang, Yunhe Zamir, Syed Waqas Arora, Aditya Khan, Salman Hayat, Munawar Khan, Fahad Shahbaz Shao, Ling Zuo, Yushen Ou, Yimin Chai, Yuanjun Shi, Lei Liu, Shuai Lei, Lei Feng, Chaoyu Zeng, Kai Yao, Yuying Liu, Xinran Zhang, Zhizhou Huang, Huacheng Zhang, Yunchen Jiang, Mingchao Zou, Wenbin Miao, Si Kim, Yangwoo Sun, Yuejin Deng, Senyou Ren, Wenqi Cao, Xiaochun Wang, Tao Suin, Maitreya Rajagopalan, A.N. Duong, Vinh Van Nguyen, Thuc Huu Yim, Jonghoon Jeon, Byeungwoo Li, Ru Xie, Junwei Han, Jong-Wook Choi, Jun-Ho Kim, Jun-Hyuk Lee, Jong-Seok Zhang, Jiaxin Peng, Fan Svitov, David Pakulich, Dmitry Kim, Jaeyeob Jeong, Jechang Department of ECE ASRI SNU Korea Republic of Computer Vision Lab ETH Zurich Switzerland University of Science and Technology of China China Megvii China Fudan University China Peking University China Netease Games AI Lab Nanjing University of Science and Technology China Guilin University of Electronic Technology China Samsung Electronics Co. Ltd Sunmoon University Asan Korea Republic of Samsung Research China Beijing China Baidu Research United States Department of Computer Vision Technology Baidu Inc China Fudan University China Megvii China Nanjing University China Tencent Noah's Ark Lab Huawei Technologies Co. Ltd Inception Institute of Artificial Intelligence Tsinghua University Beijing China North China University of Technology China Xiaomi South China University of Technology China Lab of Image Science and Technology Southeast University China China Design Group Co. Ltd China JOYY AI GROUP Fujian Normal University China Shanghai Advanced Research Institute Chinese Academy of Sciences China Institute of Information Engineering Chinese Academy of Sciences China Huawei Noah's Ark Lab Indian Institute of Technology Madras India Department of ECE Sungkyunkwan University Korea Republic of Fuzhou University China Imperial Vision Co. Ltd School of Integrated Technology Yonsei University Korea Republic of Expasoft LLC Institute of Automation and Electrometry The SB RAS Image Communication & Signal Processing Laboratory Hanyang University Korea Republic of

Motion blur is a common photography artifact in dynamic environments that typically comes jointly with the other types of degradation. This paper reviews the NTIRE 2021 Challenge on Image Deblurring. In this challenge report, we describe the challenge specifics and the evaluation results from the 2 competition tracks with the proposed solutions. While both the tracks aim to recover a high-quality clean image from a blurry image, different artifacts are jointly involved. In track 1, the blurry images are in a low resolution while track 2 images are compressed in JPEG format. In each competition, there were 338 and 238 registered participants and in the final testing phase, 18 and 17 teams competed. The winning methods demonstrate the state-of-the-art performance on the image deblurring task with the jointly combined artifacts. © 2021, CC BY-NC-ND.

关键词： Image enhancement

Residual Networks for Light Field Image Super-Resolution

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Residual Networks for Light Field Image Super-Resolution

IEEE/CVF Conference on computer Vision and Pattern Recognition

作者： Shuo Zhang Youfang Lin Hao Sheng Beijing Key Lab of Traffic Data Analysis and Mining School of Computer and Information Technology Beijing Jiaotong University Key Laboratory of Intelligent Passenger Service of Civil Aviation CAAC State Key Laboratory of Software Development Environment School of Computer Science and Engineering Beihang University Beijing Advanced Innovation Center for Big Data and Brain Computing Beihang University

Light field cameras are considered to have many potential applications since angular and spatial information is captured simultaneously. However, the limited spatial resolution has brought lots of difficulties in developing related applications and becomes the main bottleneck of light field cameras. In this paper, a learning-based method using residual convolutional networks is proposed to reconstruct light fields with higher spatial resolution. The view images in one light field are first grouped into different image stacks with consistent sub-pixel offsets and fed into different network branches to implicitly learn inherent corresponding relations. The residual information in different spatial directions is then calculated from each branch and further integrated to supplement high-frequency details for the view image. Finally, a flexible solution is proposed to super-resolve entire light field images with various angular resolutions. Experimental results on synthetic and real-world datasets demonstrate that the proposed method outperforms other state-of-the-art methods by a large margin in both visual and numerical evaluations. Furthermore, the proposed method shows good performances in preserving the inherent epipolar property in light field images.

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The Multi-modality Cell Segmentation Challenge: Towards Universal Solutions

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arXiv 2023年

作者： Ma, Jun Xie, Ronald Ayyadhury, Shamini Ge, Cheng Gupta, Anubha Gupta, Ritu Gu, Song Zhang, Yao Lee, Gihun Kim, Joonkee Lou, Wei Li, Haofeng Upschulte, Eric Dickscheid, Timo de Almeida, José Guilherme Wang, Yixin Han, Lin Yang, Xin labagnara, Marco Gligorovski, Vojislav Scheder, Maxime Rahi, Sahand Jamal Kempster, Carly Pollitt, Alice Espinosa, Leon Mignot, Tâm Middeke, Jan Moritz Eckardt, Jan-Niklas Li, Wangkai Li, Zhaoyang Cai, Xiaochen Bai, Bizhe Greenwald, Noah F. Van Valen, David Weisbart, Erin Cimini, Beth A. Cheung, Trevor Brück, Oscar Bader, Gary D. Wang, Bo Peter Munk Cardiac Centre University Health Network TorontoON Canada Department of Laboratory Medicine and Pathobiology University of Toronto TorontoON Canada Vector Institute TorontoON Canada Department of Molecular Genetics University of Toronto TorontoON Canada Donnelly Centre University of Toronto TorontoON Canada Princess Margaret Cancer Centre University Health Network TorontoON Canada School of Medicine and Pharmacy Ocean University of China Qingdao China New Delhi India Laboratory Oncology Dr. BRA-IRCH All India Institute of Medical Sciences New Delhi India Department of Image Reconstruction Nanjing Anke Medical Technology Co. Ltd. Nanjing China Shanghai Artificial Intelligence Laboratory Shanghai China Graduate School of AI KAIST Seoul Korea Republic of Shenzhen Research Institute of Big Data Shenzhen China Shenzhen China Helmholtz AI Research Center Jülich Jülich Germany Faculty of Mathematics and Natural Sciences Institute of Computer Science Heinrich Heine University Düsseldorf Düsseldorf Germany Hinxton United Kingdom Champalimaud Foundation - Centre for the Unknown Lisbon Portugal Department of Bioengineering Stanford University Palo AltoCA United States Tandon School of Engineering New York University New YorkNY United States School of Biomedical Engineering Health Science Center Shenzhen University Shenzhen China Lausanne Switzerland School of Biological Sciences University of Reading Reading United Kingdom Laboratoire de Chimie Bactérienne CNRS Université Aix Marseille UMR Institut de Microbiologie de la Méditerranée Marseille France Department of Internal Medicine I University Hospital Dresden Technical University Dresden Dresden Germany Else Kroener Fresenius Center for Digital Health Technical University Dresden Dresden Germany Department of Automation University of Science and Technology of China Hefei China Institute of Advanced Technology University of Science and Technology of China Hefei Chi

Cell segmentation is a critical step for quantitative single-cell analysis in microscopy images. Existing cell segmentation methods are often tailored to specific modalities or require manual interventions to specify hyper-parameters in different experimental settings. Here, we present a multi-modality cell segmentation benchmark, comprising over 1500 labeled images derived from more than 50 diverse biological experiments. The top participants developed a Transformer-based deep-learning algorithm that not only exceeds existing methods but can also be applied to diverse microscopy images across imaging platforms and tissue types without manual parameter adjustments. This benchmark and the improved algorithm offer promising avenues for more accurate and versatile cell analysis in microscopy imaging. © 2023, CC BY-NC-ND.

关键词： Deep learning

AMENDER: An Attentive and Aggregate Multi-layered Network for Dataset Recommendation

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AMENDER: An Attentive and Aggregate Multi-layered Network fo...

IEEE International Conference on Data Mining (ICDM)

作者： Yujun Chen Yuanhong Wang Yutao Zhang Juhua Pu Xiangliang Zhang Engineering Research Center of Advanced Computer Application Technology Beihang University Beijing China Research Institute of Beihang University in Shenzhen Shenzhen China King Abdullah University of Science and Technology Thuwal Saudi Arabia X-Order Lab Shanghai China Tsinghua University Beijing China

In this paper, we study the problem of recommending the appropriate datasets for authors, which is implemented to infer the proximity between authors and datasets by leveraging the information from a three-layered network, composed by authors, papers and datasets. To link author-dataset semantically by taking advantage of the rich content information of papers in the intermediate layer, we design an attentive and aggregate multi-layer network learning model. The aggregation is for integrating the intra-layer information of paper content and citations, while the attention is used for coordinating authors at the top-layer and datasets at the bottom-layer in the semantic space learned from papers in the intermediate layer. The experimental study demonstrates the superiority of our method compared with the solutions that extend existing models to our problem.

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Atomic structure of the continuous random network of amorphous C[(C6H4)2]2, PAF-1

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arXiv 2021年

作者： Cai, Guanqun Lin, He Zhao, Ziqiang Liu, Jiaxun Phillips, Anthony E. Headen, Thomas F. Youngs, Tristan G.A. Hai, Yang Tian, Haolai He, Chunyong Ke, Yubin Tao, Juzhou Ben, Teng Dove, Martin T. College of Computer Science Sichuan University Sichuan Chengdu610065 China Department of Physics School of Sciences Wuhan University of Technology 205 Luoshi Road Hubei Hong-shan district Wuhan430070 China School of Mechanical Engineering Dongguan University of Technology Guangdong Dongguan523830 China School of Physical and Chemical Sciences Queen Mary University of London Mile End Road LondonE1 4NS United Kingdom Shanghai Synchrotron Radiation Facility Shanghai Advanced Research Institute Chinese Academy of Sciences 99 Haike Road Shanghai201210 China Institute of Molecules Plus Tianjin University Tianjin300072 China ISIS Neutron and Muon Facility Rutherford Appleton Laboratory Harwell Campus Oxfordshire DidcotOX11 0QX United Kingdom Spallation Neutron Source Science Center Guangdong Dongguan523803 China Institute of High Energy Physics Chinese Academy of Sciences Beijing100049 China University of Chinese Academy of Sciences Beijing100049 China Zhejiang Eng. Lab. for Green Syntheses and Applications of Fluorine-Containing Specialty Chemicals Institute of Advanced Fluorine-Containing Materials Zhejiang Normal University Jinhua321004 China Key Laboratory of the Ministry of Education for Advanced Catalysis Materials Institute of Physical Chemistry Zhejiang Normal University Jinhua321004 China

We demonstrate that the amorphous material PAF-1, C[(C6H4)2]2forms a continuous random network in which tetrahedral carbon sites are connected by 4,4'-biphenyl linkers. Experimental neutron total scattering measurements on deuterated, hydrogenous, and null-scattering samples agree with molecular dynamics simulations based on this model. From the MD model, we are able for the first time to interrogate the atomistic structure. The small-angle scattering is consistent with Porod scattering from particle surfaces, of the form Q-4, where Q is the scattering vector. There We measure a distinct peak in the scattering at Q = 0:45 Å-1, corresponding to the first sharp diffraction peak in amorphous silica, which indicates the structural analogy between these two amorphous tetrahedral networks. Copyright © 2021, The Authors. All rights reserved.

关键词： Molecular dynamics