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DPA-2: a large atomic model as a multi-task learner

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arXiv 2023年

作者： Zhang, Duo Liu, Xinzijian Zhang, Xiangyu Zhang, Chengqian Cai, Chun Bi, Hangrui Du, Yiming Qin, Xuejian Peng, Anyang Huang, Jiameng Li, Bowen Shan, Yifan Zeng, Jinzhe Zhang, Yuzhi Liu, Siyuan Li, Yifan Chang, Junhan Wang, Xinyan Zhou, Shuo Liu, Jianchuan Luo, Xiaoshan Wang, Zhenyu Jiang, Wanrun Wu, Jing Yang, Yudi Yang, Jiyuan Yang, Manyi Gong, Fu-Qiang Zhang, Linshuang Shi, Mengchao Dai, Fu-Zhi York, Darrin M. Liu, Shi Zhu, Tong Zhong, Zhicheng Lv, Jian Cheng, Jun Jia, Weile Chen, Mohan Ke, Guolin Weinan, E. Zhang, Linfeng Wang, Han AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China CAS Key Laboratory of Magnetic Materials and Devices Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of Sciences Ningbo315201 China School of Electronics Engineering and Computer Science Peking University Beijing100871 China Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development School of Chemistry and Molecular Engineering East China Normal University Shanghai200062 China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States Department of Chemistry Princeton University PrincetonNJ08540 United States College of Chemistry and Molecular Engineering Peking University Beijing100871 China Yuanpei College Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China Key Laboratory for Quantum Materials of Zhejiang Province Department of Physics School of Science Westlake University Zhejiang Hangzhou310030 China Atomistic Simulations Italia

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research. Copyright © 2023, The Authors. All rights reserved.

关键词： Multi-task learning

Valley population of donor states in highly strained silicon

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arXiv 2021年

作者： Voisin, B. Ng, K.S.H. Salfi, J. Usman, M. Wong, J.C. Tankasala, A. Johnson, B.C. McCallum, J.C. Hutin, L. Bertrand, B. Vinet, M. Valanoor, N. Simmons, M.Y. Rahman, R. Hollenberg, L.C.L. Rogge, S. Silicon Quantum Computing SydneyNSW2052 Australia School of Physics Sydney The University of New South Wales SydneyNSW2052 Australia Centre for Quantum Computation and Communication Technology School of Physics The University of New South Wales SydneyNSW2052 Australia 5. Physikalisches Institut and Center for Integrated Quantum Science and Technology Universität Stuttgart Stuttgart70569 Germany Department of Electrical and Computer Engineering University of British Columbia VancouverBCV6T 1Z4 Canada Centre for Quantum Computation and Communication Technology School of Physics The University of Melbourne ParkvilleVIC3010 Australia School of Computing and Information Systems Faculty of Engineering and Information Technology The University of Melbourne ParkvilleVIC3010 Australia School of Materials Science and Engineering The University of New South Wales SydneyNSW2052 Australia Electrical and Computer Engineering Department Purdue University West LafayetteIN United States Quantum Photonics Laboratory School of Engineering RMIT University MelbourneVIC3000 Australia Université Grenoble Alpes CEA LETI Grenoble38000 France

Strain is extensively used to controllably tailor the electronic properties of materials. In the context of indirect band-gap semiconductors such as silicon, strain lifts the valley degeneracy of the six conduction band minima, and by extension the valley states of electrons bound to phosphorus donors. Here, single phosphorus atoms are embedded in an engineered thin layer of silicon strained to 0.8% and their wave function imaged using spatially resolved spectroscopy. A prevalence of the out of plane valleys is confirmed from the real-space images, and a combination of theoretical modelling tools is used to assess how this valley repopulation effect can yield isotropic exchange and tunnel interactions in the xy-plane relevant for atomically precise donor qubit devices. Finally, the residual presence of in-plane valleys is evidenced by a Fourier analysis of both experimental and theoretical images, and atomistic calculations highlight the importance of higher orbital excited states to obtain a precise relationship between valley population and strain. Controlling the valley degree of freedom in engineered strained epilayers provides a new competitive asset for the development of donor-based quantum technologies in silicon. Copyright © 2021, The Authors. All rights reserved.

关键词： Landforms

UAV-assisted intelligent reflecting surface symbiotic radio system

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arXiv 2020年

作者： Hua, Meng Yang, Luxi Wu, Qingqing Pan, Cunhua Li, Chunguo Swindlehurst, A. Lee School of Information Science and Engineering Southeast University Nanjing210096 China State Key Laboratory of Internet of Things for Smart City Department of Electrical and Computer Engineering University of Macau Macao999078 China School of Electronic Engineering and Computer Science Queen Mary University of London LondonE1 4NS United Kingdom Center for Pervasive Communications and Computing University of California at Irvine IrvineCA92697 United States

This paper investigates a symbiotic unmanned aerial vehicle (UAV)-assisted intelligent reflecting surface (IRS) radio system, where the UAV is leveraged to help the IRS reflect its own signals to the base station, and meanwhile enhance the UAV transmission by passive beamforming at the IRS. First, we consider the weighted sum-rate maximization problem among all IRSs by jointly optimizing the UAV trajectory, IRS phase shift matrix, and IRS scheduling, subject to the minimum primary rate requirements. To tackle this complicated problem, a relaxation-based algorithm is proposed. We prove that the converged relaxation scheduling variables are binary, which means that no reconstruct strategy is needed, and thus the UAV rate constraints are automatically satisfied. Second, we consider the problem of maximizing the minimum rate of the IRSs. We find that the relaxation-based method cannot solve this max-min problem since the minimum primary rate requirements may not be satisfied by the binary reconstruction operation. To address this issue, we first transform the binary constraints into a series of equivalent equality constraints. Then, a penalty-based algorithm is proposed to obtain a suboptimal solution. Numerical results are provided to evaluate the performance of the proposed designs under different setups, as compared with benchmarks. Copyright © 2020, The Authors. All rights reserved.

关键词： Unmanned aerial vehicles (UAV)

Fast ORB-SLAM without Keypoint Descriptors

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arXiv 2020年

作者： Fu, Qiang Yu, Hongshan Wang, Xiaolong Yang, Zhengeng He, Yong Zhang, Hong Mian, Ajmal The National Engineering Laboratory for Robot Visual Perception and Control Technology College of Electrical and Information Engineering Hunan University China The Department of Computing Science University of Alberta Canada Quanzhou Institute of Industrial Design and Machine Intelligence Innovation Hunan University China The Southern University of Science and Technology Shenzhen China The School of Mathematics and Information Science Shaanxi Normal University China The Department of Computer Science The University of Western Australia WA6009 Australia

Indirect methods for visual SLAM are gaining popularity due to their robustness to environmental variations. ORB-SLAM2 [1] is a benchmark method in this domain, however, it consumes significant time for computing descriptors that never get reused unless a frame is selected as a keyframe. To overcome these problems, we present FastORB-SLAM which is light-weight and efficient as it tracks keypoints between adjacent frames without computing descriptors. To achieve this, a two stage descriptor-independent keypoint matching method is proposed based on sparse optical flow. In the first stage, we predict initial keypoint correspondences via a simple but effective motion model and then robustly establish the correspondences via pyramid-based sparse optical flow tracking. In the second stage, we leverage the constraints of the motion smoothness and epipolar geometry to refine the correspondences. In particular, our method computes descriptors only for keyframes. We test FastORB-SLAM on TUM and ICL-NUIM RGB-D datasets and compare its accuracy and efficiency to nine existing RGB-D SLAM methods. Qualitative and quantitative results show that our method achieves state-of-the-art accuracy and is about twice as fast as the ORB-SLAM2. Copyright © 2020, The Authors. All rights reserved.

关键词： Optical flows

A telemedicine application for remote diagnosis and assessment of mood disorders 9th

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A telemedicine application for remote diagnosis and assessme...

9th International EAI Conference on Broadband Communications, Networks, and Systems, Broadnets 2018

作者： Konstantopoulou, Georgia Panagiotakopoulos, Theodor Mandellos, George J. Asimakopoulos, Konstantinos Lymberopoulos, Dimitrios K. Special Office for Health Consulting Services University of Patras Patras Greece Mobile and Pervasive Computing Quality and Ambient Intelligence Laboratory School of Science and Technology Hellenic Open University Patras26335 Greece Wire Communication Laboratory Electrical and Computer Engineering Department University of Patras Rion26504 Greece Department of Psychiatry School of Medicine University of Patras Patras Greece

ISBN: (纸本)9783030051945

Depression in its various forms is a widespread phenomenon in modern societies. Its high prevalence, associated costs, the chronic nature it develops and the challenges in diagnosing it put a lot of pressure on public healthcare systems. In response to these challenges, ICT-based approaches are increasingly implemented to support effective patient management and discovery. This paper presents a web application named "feeldistress", which is based on a novel distress evaluation framework to enable remote diagnosis of anxiety and depression, facilitate continuous evaluation of patients and assist prevention of suicide. The developed application was used and evaluated from a qualitative perspective by 117 students (47% women) who had visited the Special Office for Health Consulting Services of the University of Patras between 2014 and 2017. The majority of the users were very satisfied by the functionality, usability and appearance of the application showing it can be extremely useful tool for someone before hitting the door of a mental health specialist. © ICST Institute for computer sciences, Social Informatics and Telecommunications engineering 2019.

关键词： Telemedicine

Prototype Framework of Low-Latency Collection of Multi-Point Video Stream over Multi-Hop Multi-Channel Wireless Network

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Prototype Framework of Low-Latency Collection of Multi-Point...

作者： Aung Myo Htut Juseong Kim JongWon Kim Chaodit Aswakul Wireless Network and Future Internet Research Unit Department of Electrical Engineering Faculty of Engineering Chulalongkorn University Networked Computing Systems (NetCS) Laboratory School of Electrical Engineering and Computer Science Gwangju Institute of Science and Technology

Big cities are facing heavy road traffic congestion. The main reason is the increasing number of vehicles beyond the road network capacity, which forces traffic police at times to be incapable of controlling the inevitable traffic jams. To resolve those traffic jams, traffic police need the near real-time information of the road network e.g. from traffic cameras. In this paper, a prototype framework of low-latency collection of multi-point video streams over a multi-hop multi-channel wireless network is proposed. Video frames are captured by Raspberry Pi cameras and sent by the wireless link to the herein-called IoT Concentrators. IoTCloud Hub then pulls and stores those video frames from the IoT Concentrators. Users（traffic police） can watch traffic videos from the display screen of the IoT-Cloud Hub. As a proof-of-concept implementation, two Pi Cameras have been set up with Apache Kafka Producers and two additional Raspberry Pi's have been set up as the IoT Concentrators, which run the leader and follower Apache Kafka Brokers. To complete our system, an Intel NUC as IoT-Cloud Hub and another Intel NUC as Orchestration-Hub have been also set up. We assume the available wired communication linkage between the Orchestration-Hub and the other devices. However, the links between the Pi Cameras, IoT Concentrators and IoT-Cloud Hub are wireless with Wi-Fi. To achieve a high performance, multiple Wi-Fi channels can be dynamically configured by the Orchestration-Hub to steer the VDO traffic（based on TCP） away from the congested channels. Based on the implementation prototype, the average TCP throughputs over all the wireless links have been improved by 56.046% on average, compared with the case without the dynamic Wi-Fi channel selection.

关键词： Apache Kafka Raspberry Pi video streaming wireless

Intelligent reflecting surface based passive information transmission: A symbol-level precoding approach

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arXiv 2020年

作者： Liu, Rang Li, Ming Liu, Qian Swindlehurst, A. Lee Wu, Qingqing School of Information and Communication Engineering Dalian University of Technology Dalian116024 China School of Computer Science and Technology Dalian University of Technology Dalian116024 China Center for Pervasive Communications and Computing University of California IrvineCA92697 United States State Key Laboratory of Internet of Things for Smart City Department of Electrical and Computer Engineering University of Macau 999078 China

Intelligent reflecting surfaces (IRS) have been proposed as a revolutionary technology owing to its capability of adaptively reconfiguring the propagation environment in a cost-effective and hardware-efficient fashion. While the application of IRS as a passive reflector to enhance the performance of wireless communications has been widely investigated in the literature, using IRS as a passive transmitter recently is emerging as a new concept and attracting steadily growing interest. In this paper, we propose two novel IRS-based passive information transmission systems using advanced symbol-level precoding. One is a standalone passive information transmission system, where the IRS operates as a passive transmitter serving multiple receivers by adjusting its elements to reflect unmodulated carrier signals. The other is a joint passive reflection and information transmission system, where the IRS not only enhances transmissions for multiple primary information receivers (PIRs) by passive reflection, but also simultaneously delivers additional information to a secondary information receiver (SIR) by embedding its information into the primary signals at the symbol level. Two typical optimization problems, i.e., power minimization and quality-of-service (QoS) balancing, are investigated for the proposed IRS-based passive information transmission systems. Simulation results demonstrate the feasibility of IRS-based passive information transmission and the effectiveness of our proposed algorithms, as compared to other benchmark schemes. Copyright © 2020, The Authors. All rights reserved.

关键词： Transmitters

The state-of-the-art in Cardiac MRI Reconstruction: Results of the CMRxRecon Challenge in MICCAI 2023

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arXiv 2024年

作者： Lyu, Jun Qin, Chen Wang, Shuo Wang, Fanwen Li, Yan Wang, Zi Guo, Kunyuan Ouyang, Cheng Tänzer, Michael Liu, Meng Sun, Longyu Sun, Mengting Li, Qin Shi, Zhang Hua, Sha Li, Hao Chen, Zhensen Zhang, Zhenlin Xin, Bingyu Metaxas, Dimitris N. Yiasemis, George Teuwen, Jonas Zhang, Liping Chen, Weitian Pang, Yanwei Liu, Xiaohan Razumov, Artem Dylov, Dmitry V. Dou, Quan Yan, Kang Xue, Yuyang Du, Yuning Dietlmeier, Julia Garcia-Cabrera, Carles Hemidi, Ziad Al-Haj Vogt, Nora Xu, Ziqiang Zhang, Yajing Chu, Ying-Hua Chen, Weibo Bai, Wenjia Zhuang, Xiahai Qin, Jing Wu, Lianmin Yang, Guang Qu, Xiaobo Wang, He Wang, Chengyan Psychiatry Neuroimaging Laboratory Brigham and Women’s Hospital Harvard Medical School 399 Revolution Drive BostonMA02215 United States Department of Electrical and Electronic Engineering & I-X Imperial College London United Kingdom Digital Medical Research Center School of Basic Medical Sciences Fudan University Shanghai China Department of Bioengineering & I-X Imperial College London LondonW12 7SL United Kingdom Cardiovascular Magnetic Resonance Unit Royal Brompton Hospital Guy’s and St Thomas’ NHS Foundation Trust LondonSW3 6NP United Kingdom Department of Radiology Ruijin Hospital Shanghai Jiao Tong University School of Medicine Shanghai China Department of Electronic Science Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance National Institute for Data Science in Health and Medicine Institute of Artificial Intelligence Xiamen University Xiamen361102 China Department of Computing Department of Brain Sciences Imperial College London LondonSW7 2AZ United Kingdom Human Phenome Institute Fudan University 825 Zhangheng Road Pudong New District Shanghai201203 China Department of Radiology Zhongshan Hospital Fudan University Shanghai China Department of Cardiovascular Medicine Ruijin Hospital Lu Wan Branch Shanghai Jiao Tong University School of Medicine Shanghai China Institute of Science and Technology for Brain-Inspired Intelligence Fudan University Shanghai200433 China Department of Computer Science Rutgers University PiscatawayNJ08854 United States AI for Oncology Netherlands Cancer Institute Plesmanlaan 121 Amsterdam1066 CX Netherlands Department of Imaging and Interventional Radiology The Chinese University of Hong Kong Hong Kong TJK-BIIT Lab School of Electrical and Information Engineering Tianjin University Tianjin300072 China Skolkovo Institute Of Science And Technology Center for Artificial Intelligence Technology 30/1 Bolshoy blvd. Moscow121205 Russia Department of Biomedical Engineering University of Virginia

Cardiac magnetic resonance imaging (MRI) provides detailed and quantitative evaluation of the heart’s structure, function, and tissue characteristics with high-resolution spatial-temporal imaging. However, its slow imaging speed and motion artifacts are notable limitations. Undersampling reconstruction, especially data-driven algorithms, has emerged as a promising solution to accelerate scans and enhance imaging performance using highly under-sampled data. Nevertheless, the scarcity of publicly available cardiac k-space datasets and evaluation platform hinder the development of data-driven reconstruction algorithms. To address this issue, we organized the Cardiac MRI Reconstruction Challenge (CMRxRecon) in 2023, in collaboration with the 26th International Conference on Medical Image computing and computer-Assisted Intervention (MICCAI). CMRxRecon presented an extensive k-space dataset comprising cine and mapping raw data, accompanied by detailed annotations of cardiac anatomical structures. With overwhelming participation, the challenge attracted more than 285 teams and over 600 participants. Among them, 22 teams successfully submitted Docker containers for the testing phase, with 7 teams submitted for both cine and mapping tasks. All teams use deep learning based approaches, indicating that deep learning has predominately become a promising solution for the problem. The first-place winner of both tasks utilizes the E2E-VarNet architecture as backbones. In contrast, U-Net is still the most popular backbone for both multi-coil and single-coil reconstructions. This paper provides a comprehensive overview of the challenge design, presents a summary of the submitted results, reviews the employed methods, and offers an in-depth discussion that aims to inspire future advancements in cardiac MRI reconstruction models. The summary emphasizes the effective strategies observed in Cardiac MRI reconstruction, including backbone architecture, loss function, pre-processing techn

关键词： Mapping

DeePMD-kit v2: A software package for Deep Potential models

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arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics