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Improving Multi-task GNNs for Molecular Property Prediction via Missing Label Imputation

Machine Intelligence research 2025年第1期22卷 131-144页

作者： Fenyu Hu Dingshuo Chen Qiang Liu Shu Wu University of Chinese Academy of Sciences Beijing100190China Center for Research on Intelligent Perception and Computing State Key Laboratory of Multimodal Artificial Intelligence SystemsInstitute of AutomationChinese Academy of SciencesBeijing100190China

The prediction of molecular properties is a fundamental task in the field of drug ***,graph neural networks(GNNs)have been gaining prominence in this *** a molecule tends to have multiple correlated properties,there is a great need to develop the multi-task learning ability of ***,limited by expensive and time-consuming human annotations,collecting complete labels for each task is *** a result,most existing benchmarks involve many missing labels in training data,and the performance of GNNs is impaired due to the lack of sufficient supervision *** overcome this obstacle,we propose to improve multi-task molecular property prediction by missing label ***,a bipartite graph is first introduced to model the molecule-task co-occurrence ***,the imputation of missing labels is transformed into predicting missing edges on this bipartite *** predict the missing edges,a graph neural network is devised,which can learn the complex molecule-task co-occurrence *** that,we select reliable pseudo labels according to the uncertainty of the prediction *** with enough and reliable supervision information,our approach achieves state-of-the-art performance on a variety of real-world datasets.

关键词： Graph classification imbalance learning prediction bias mixture of experts multiview representations

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GRAMO:geometric resampling augmentation for monocular 3D object detection

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Frontiers of computer Science 2024年第5期18卷 161-169页

作者： He GUAN Chunfeng SONG Zhaoxiang ZHANG School of Artificial Intelligence University of Chinese Academy of SciencesBeijing 100049China Center for Research on Intelligent Perception and Computing State Key Laboratory of Multimodal Artificial Intelligence SystemsInstitute of Automation Chinese Academy of SciencesBeijing 100190China

Data augmentation is widely recognized as an effective means of bolstering model ***,when applied to monocular 3D object detection,non-geometric image augmentation neglects the critical link between the image and physical space,resulting in the semantic collapse of the extended *** address this issue,we propose two geometric-level data augmentation operators named Geometric-Copy-Paste(Geo-CP)and Geometric-Crop-Shrink(Geo-CS).Both operators introduce geometric consistency based on the principle of perspective projection,complementing the options available for data augmentation in monocular ***,Geo-CP replicates local patches by reordering object depths to mitigate perspective occlusion conflicts,and Geo-CS re-crops local patches for simultaneous scaling of distance and scale to unify appearance and *** operations ameliorate the problem of class imbalance in the monocular paradigm by increasing the quantity and distribution of geometrically consistent *** demonstrate that our geometric-level augmentation operators effectively improve robustness and performance in the KITTI and Waymo monocular 3D detection benchmarks.

关键词： 3D detection monocular augmentation geometry

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intelligent indoor metasurface robotics

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National Science Review 2023年第8期10卷 20-32页

作者： Hanting Zhao Shengguo Hu Hongrui Zhang Zhuo Wang Hao Dong Philipp del Hougne Tie Jun Cui Lianlin Li State Key Laboratory of Advanced Optical Communication Systems and Networks School of Electronics Peking University Center on Frontiers of Computing Studies School of Computer Science Peking University The French National Centre for Scientific Research(CNRS) University of Rennes State Key Laboratory of Millimeter Waves Southeast University

intelligent indoor robotics is expected to rapidly gain importance in crucial areas of our modern society such as at-home health care and factories. Yet, existing mobile robots are limited in their ability to perceive and respond to dynamically evolving complex indoor environments because of their inherently limited sensing and computing resources that are, moreover, traded off against their cruise time and payload. To address these formidable challenges, here we propose intelligent indoor metasurface robotics(I2MR),where all sensing and computing are relegated to a centralized robotic brain endowed with microwave perception; and I2MR's limbs(motorized vehicles, airborne drones, etc.) merely execute the wirelessly received instructions from the brain. The key aspect of our concept is the centralized use of a computation-enabled programmable metasurface that can flexibly mold microwave propagation in the indoor wireless environment, including a sensing and localization modality based on configurational diversity and a communication modality to establish a preferential high-capacity wireless link between the I2MR's brain and limbs. The metasurface-enhanced microwave perception is capable of realizing low-latency and high-resolution three-dimensional imaging of humans, even around corners and behind thick concrete walls, which is the basis for action decisions of the I2MR's brain. I2MR is thus endowed with real-time and full-context awareness of its operating indoor environment. We implement, experimentally, a proof-of-principle demonstration at ～2.4 GHz, in which I2MR provides health-care assistance to a human inhabitant. The presented strategy opens a new avenue for the conception of smart and wirelessly networked indoor robotics.

关键词： intelligent metasurfaces intelligent robotics edge devices IoT 6G

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A Survey of Non-Volatile Main Memory File systems

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Journal of computer Science & Technology 2023年第2期38卷 348-372页

作者：王盈贾文庆蒋德钧熊劲 State Key Laboratory of Processors Institute of Computing TechnologyChinese Academy of Sciences Beijing 100190China Research Center for Advanced Computer Systems Institute of Computing TechnologyChinese Academy of Sciences Beijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Non-volatile memories(NVMs)provide lower latency and higher bandwidth than block ***,NVMs are byte-addressable and provide persistence that can be used as memory-level storage devices(non-volatile main memory,NVMM).These features change storage hierarchy and allow CPU to access persistent data using load/store ***,we can directly build a file system on ***,traditional file systems are designed based on slow block *** use a deep and complex software stack to optimize file system *** design results in software overhead being the dominant factor affecting NVMM file ***,scalability,crash consistency,data protection,and cross-media storage should be reconsidered in NVMM file *** survey existing work on optimizing NVMM file ***,we analyze the problems when directly using traditional file systems on NVMM,including heavy software overhead,limited scalability,inappropriate consistency guarantee techniques,***,we summarize the technique of 30 typical NVMM file systems and analyze their advantages and ***,we provide a few suggestions for designing a high-performance NVMM file system based on real hardware Optane DC persistent memory ***,we suggest applying various techniques to reduce software overheads,improving the scalability of virtual file system(VFS),adopting highly-concurrent data structures(e.g.,lock and index),using memory protection keys(MPK)for data protection,and carefully designing data placement/migration for cross-media file system.

关键词： non-volatile main memory(NVMM) file system performance scalability crash consistency data protection crossmeida

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Extinction Chains Reveal Intermediate Phases Between the Safety and Collapse in Mutualistic Ecosystems

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Engineering 2024年第12期43卷 89-98页

作者： Guangwei Wang Xueming Liu Ying Xiao Ye Yuan Linqiang Pan Xiaohong Guan Jianxi Gao Hai-Tao Zhang The MOE Engineering Research Center of Autonomous Intelligent Unmanned Systems State Key Laboratory of Digital Manufacturing Equipment and TechnologySchool of Artificial Intelligence and AutomationHuazhong University of Science and TechnologyWuhan 430074China Guangdong HUST Industrial Technology Research Institute Huazhong University of Science and TechnologyDongguan 523808China Guangdong Provincial Engineering Technology Center of Autonomous Unmanned Vessels Dongguan 523808China MOE Key Laboratory of Intelligent Networks and Network Security&State Key Laboratory of Manufacturing Systems Xi’an Jiaotong UniversityXi’an 710049China Tsinghua National Laboratory of Information Science and Technology Department of AutomationTsinghua UniversityBeijing 100084China Department of Computer Science Rensselaer Polytechnic InstituteTroyNY 12180USA

Ecosystems are undergoing unprecedented persistent deterioration due to unsustainable anthropogenic human activities,such as overfishing and deforestation,and the effects of such damage on ecological stability are *** recent advances in experimental and theoretical studies on regime shifts and tipping points,theoretical tools for understanding the extinction chain,which is the sequence of species extinctions resulting from overexploitation,are still lacking,especially for large-scale nonlinear networked *** this study,we developed a mathematical tool to predict regime shifts and extinction chains in ecosystems under multiple exploitation situations and verified it in 26 real-world mutualistic networks of various sizes and *** discovered five phases during the exploitation process:safe,partial extinction,bistable,tristable,and collapse,which enabled the optimal design of restoration strategies for degraded or collapsed *** validated our approach using a 20-year dataset from an eelgrass restoration ***,we also found a specific region in the diagram spanning exploitation rates and competition intensities,where exploiting more species helps increase *** computational tool provides insights into harvesting,fishing,exploitation,or deforestation plans while conserving or restoring the biodiversity of mutualistic ecosystems.

关键词： Complex system Network science Overexploitation Regime shift Metastability

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Analog parallel processor for broadband multifunctional integrated system based on silicon photonic platform

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Light(Science & Applications) 2025年第3期14卷 746-756页

作者： Na Qian Defu Zhou Haowen Shu Ming Zhang Xingjun Wang Daoxin Dai Xiao Deng Weiwen Zou State Key Laboratory of Advanced Optical Communication Systems and Networks Intelligent Microwave Lightwave Integration Innovation Center(imLic)Department of Electronic EngineeringShanghai Jiao Tong UniversityShanghaiChina State Key Laboratory of Advanced Optical Communications System and Networks Department of ElectronicsSchool of Electronics Engineering and Computer SciencePeking UniversityBejingChina State Key Laboratory of Extreme Photonics and Instrumentation College of Optical Science and EngineeringInternational Research Center for Advanced PhotonicsZhejiang UniversityHangzhouChina

Sharing the hardware platform between diverse information systems to establish full cooperation among different functionalities has attracted substantial ***,broadband multifunctional integrated systems with large operating frequency ranges are challenging due to the bandwidth and computing speed restrictions of electronic ***,we report an analog parallel processor(APP)based on the silicon photonic platform that directly discretizes and parallelizes the broadband signal in the analog *** APP first discretizes the signal with the optical frequency comb and then adopts optical dynamic phase interference to reassign the analog signal into 2N parallel *** photonic analog parallelism,data rate and data volume in each sequence are simultaneously compressed,which mitigates the requirement on each parallel computing ***,the fusion of the outputs from each computing core is equivalent to directly processing broadband *** the proof-of-concept experiment,two-channel analog parallel processing of broadband radar signals and high-speed communication signals is implemented on the single photonic integrated *** bandwidth of broadband radar signal is 6 GHz and the range resolution of 2.69 cm is *** wireless communication rate of 8 Gbit/s is also *** the bandwidth and speed limitations of the single-computing core along with further exploring the multichannel potential of this architecture,we anticipate that the proposed APP will accelerate the development of powerful optoelectronic processors as critical support for applications such as satellite networks and intelligent driving.

关键词： analog parallel processor sharing hardware platform multifunctional integrated systems establish full cooperation different functionalities analog parallel processor app based silicon photonic platform electronic circuitryherewe broadband signal

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Online Queue-Aware Service Migration and Resource Allocation in Mobile Edge computing

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IEEE Transactions on Vehicular Technology 2025年第5期74卷 8063-8078页

作者： Du, An Jia, Jie Chen, Jian Wang, Xingwei Huang, Min Northeastern University School of Computer Science and Engineering The Engineering Research Center of Security Technology of Complex Network System Shenyang110819 China Northeastern University Key Laboratory of Intelligent Computing in Medical Image Ministry of Education Shenyang110819 China Northeastern University College of Information Science and Engineering State Key Laboratory of Synthetical Automation for Process Industries Shenyang110819 China

Mobile edge computing (MEC) integrated with Network Functions Virtualization (NFV) helps run a wide range of services implemented by Virtual Network Functions (VNFs) deployed at MEC networks. This emerging paradigm offers flexible edge resource management for Internet Service Providers (ISPs) and improves service satisfaction of diverse applications. However, a critical challenge lies in processing extremely unpredictable and bursty traffic flow, especially in event-trigger sensing tasks. In this paper, we study queue-aware service migration and resource allocation in an MEC network, where different devices with different arrival patterns request different network services. To this end, we first formulate a novel long-term operation cost minimization problem subject to the stability of multiple queues by adopting a simultaneous migration scheme and determining resource allocation dynamically. To address the problem efficiently, we propose an online control framework to make decisions without any prior system *** first adopt the Lyapunov optimization technique to decompose the long-term optimization problem into multiper-slot subproblems. Then, we adopt a decoupled optimization algorithm based on the coordinate descent method and augmented Lagrangian method to solve the offline mixed integer non-linear programming (MINLP) subproblems. Extensive results reveal that the proposed online optimization framework can efficiently balance queue stability and cost consumption. © 1967-2012 IEEE.

关键词： Mobile edge computing

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Development of a Universal RNA Dual-Terminal Labeling Method for Sensing RNA-Ligand Interactions

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CCS Chemistry 2023年第1期5卷 221-233页

作者： Longhuai Cheng Dejun Ma Jie Zhang Xueying Kang Yang Wu Yi Zhao Long Yi Zhen Xi State Key Laboratory of Elemento-Organic Chemistry Department of Chemical BiologyCollege of ChemistryNational Pesticide Engineering Research CenterCollaborative Innovation Center of Chemical Science and EngineeringNankai UniversityTianjin 300071 State Key Laboratory of Organic-Inorganic Composites and Beijing Key Laboratory of Bioprocess Beijing University of Chemical Technology(BUCT)Beijing 100029 Key Laboratory of Intelligent Information Processing Research Center for Ubiquitous Computing SystemsInstitute of Computing TechnologyChinese Academy of SciencesBeijing 100190

Dual labeling of an RNA can provide Förster resonance energy transfer(FRET)sensors for studying RNA folding,miRNA maturation,and RNA-protein ***,we report the development of a highly efficient strategy for direct dual-terminal labeling of any RNA of *** explored new Michael cycloaddition for facile labeling of 5′-terminal RNA with improved *** chemical tetrazinylation of RNA at the 3′-terminus was achieved with the highly efficient and catalysis-free tetrazine-cycloalkyne *** single-terminal labeling methods were combined for dual-terminal labeling of an RNA including short hairpin RNA,pre-miRNA,riboswitch,and noncoding ***,these dual-labeled RNA-based FRET sensors were used to monitor RNA-ligand interactions in vitro and in live *** is anticipated that these universal RNA labeling strategies will be useful to study RNA structures and functions.

关键词： dual labeling Förster resonance energy transfer sensor Michael cycloaddition tetrazinecycloalkyne ligation RNA-ligand interaction

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Medical image registration and its application in retinal images:a review

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Visual computing for Industry,Biomedicine,and Art 2024年第1期7卷 142-164页

作者： Qiushi Nie Xiaoqing Zhang Yan Hu Mingdao Gong Jiang Liu Research Institute of Trustworthy Autonomous Systems and Department of Computer Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Center for High Performance Computing and Shenzhen Key Laboratory of Intelligent Bioinformatics Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China Singapore Eye Research Institute Singapore 169856Singapore State Key Laboratory of Ophthalmology Optometry and Visual ScienceEye HospitalWenzhou Medical UniversityWenzhou 325027China

Medical image registration is vital for disease diagnosis and treatment with its ability to merge diverse informa-tion of images,which may be captured under different times,angles,or *** several surveys have reviewed the development of medical image registration,they have not systematically summarized the existing med-ical image registration *** this end,a comprehensive review of these methods is provided from traditional and deep-learning-based perspectives,aiming to help audiences quickly understand the development of medical image *** particular,we review recent advances in retinal image registration,which has not attracted much *** addition,current challenges in retinal image registration are discussed and insights and prospects for future research provided.

关键词： computer-aided diagnosis Medical image registration Deep learning Generative model Transformer Retina

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Sampling Methods for Efficient Training of Graph Convolutional Networks:A Survey

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IEEE/CAA Journal of Automatica Sinica 2022年第2期9卷 205-234页

作者： Xin Liu Mingyu Yan Lei Deng Guoqi Li Xiaochun Ye Dongrui Fan State Key Laboratory of Computer Architecture Institute of Computing TechnologyChinese Academy of SciencesBeijing 100086 School of Computer Science and Technology University of Chinese Academy of SciencesBeijing 100049 IEEE Department of Precision Instrument Center for Brain Inspired Computing ResearchTsinghua UniversityBeijing 100084China

Graph convolutional networks(GCNs)have received significant attention from various research fields due to the excellent performance in learning graph *** GCN performs well compared with other methods,it still faces *** a GCN model for large-scale graphs in a conventional way requires high computation and storage ***,motivated by an urgent need in terms of efficiency and scalability in training GCN,sampling methods have been proposed and achieved a significant *** this paper,we categorize sampling methods based on the sampling mechanisms and provide a comprehensive survey of sampling methods for efficient training of *** highlight the characteristics and differences of sampling methods,we present a detailed comparison within each category and further give an overall comparative analysis for the sampling methods in all ***,we discuss some challenges and future research directions of the sampling methods.

关键词： Efficient training graph convolutional networks(GCNs) graph neural networks(GNNs) sampling method

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