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DPA-2:a large atomic model as a multitask learner

npj Computational Materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

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

关键词： DPA establishing thereby

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Effective Entry-Wise Flow for Molecule Generation

Effective Entry-Wise Flow for Molecule Generation

引用

International Conference on Data Engineering

作者： Qifan Zhang Junjie Yao Yuquan Yang Yizhou Shi Wei Gao Xiaoling Wang School of Computer Science and Technology East China Normal University Software Engineering Institute East China Normal University Shanghai Key Laboratory of Trustworthy Computing Department of Chemistry University of Massachusetts Boston University of Michigan Ann Arbor.

ISBN: (数字)9798350317152

ISBN: (纸本)9798350317169

Molecule generation is a critical process in the fields of drug discovery and materials science. Recently, generative models based on normalizing flows have demonstrated significant potential in this domain. These models are particularly suited for handling the symmetrical and complex chemical structures often encountered in molecular datasets. Despite their promising nature, normalizing flow-based models for molecule generation face considerable challenges. The complexity of molecule representation, the rigorous demands of optimization, and the scarcity of training labels in molecular datasets contribute to these difficulties. Additionally, adequately and comprehensively learning the distribution of molecular datasets remains a formidable task. In this paper, we delve into the intricate entry-wise modules in vanilla flows, introducing an effective variation of flow-based models. Our proposed approach innovatively encapsulates affine coupling transformations within normalizing flows. Furthermore, we deconstruct existing invertible flow models, integrating them with newly developed entry-wise transformations. Our experimental studies demonstrate that these proposed entry-wise modules, when incorporated into standard flow-based models, surpass other generative models in performance on various representative datasets and generation tasks. Notably, in the context of low-resourced molecular graph generation, our model achieves remarkable performance compared to its counterparts.

关键词： Training Couplings Materials science and technology Interpolation Data engineering Drug discovery Task analysis

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Intracardiac Electrogram Signals key Feature Points Recognition Using Dense Convolutional Network

Intracardiac Electrogram Signals Key Feature Points Recognit...

引用

Pattern Recognition and Machine Learning (PRML), IEEE International Conference on

作者： Jiang Yihang Gu Kaihao Wu Xiaomei Department of Biomedical Engineering School of information Science and Technology Fudan University Shanghai China Department of Biomedical Engineering Key Laboratory of Medical Imaging Computing and Computer Assisted Intervention (MICCAI) of Shanghai School of information Science and Technology Fudan University Academy for Engineering and Technology Shanghai Engineering Research Center of Assistive Devices Shanghai China Yiwu Research Institute of Fudan University Zhejiang China

ISBN: (数字)9798350355925

ISBN: (纸本)9798350355932

During radiofrequency ablation procedures for atrial fibrillation patients, physicians can assist in locating ablation targets by analyzing the conduction pathways and low-voltage areas of the intracardiac electrogram signals. The feature points of intracardiac electrogram signals serve as criteria for assessing excitation patterns and low-voltage areas. Therefore, extracting feature points from intracardiac signals is of significant value. To identify key points in intracardiac electrogram signals through deep learning, this experiment collected intracardiac electrogram signals from 21 clinical patients, which were then filtered using wavelet transformation. Subsequently, each excitation was treated as a signal group, indicating the key feature points within. Finally, a total of 36,183 groups of intracardiac electrogram signals annotated with key points were obtained. The dataset consisted of data from 17 patients allocated for training, data from 2 patients reserved for testing, and data from the remaining 2 patients designated for validation purposes. Training was conducted using a DenseNet network incorporating both convolutional attention and feature pyramid modules. The final network successfully identifies the feature points of intracardiac electrogram signals. It outputs six feature points, including the starting point, first rising point, first falling point, peak point, valley point, and termination point, with average absolute errors of only 0.34, 0.27, 0.31, 0.01, 0.27, and 0.42 ms, respectively. The final detection results are highly satisfactory, indicating the potential utility of the findings in assisting the analysis of intracardiac electrogram signals. The research outcomes presented in this paper lay a foundation for the analysis of intracardiac electrogram signals.

关键词： Training Wavelet transforms Radio frequency Low voltage Training data Medical services Myocardium Feature extraction Pattern recognition Testing

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Improved impossible differential cryptanalysis of large-block Rijndael

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science China(Information sciences) 2019年第3期62卷 5-18页

作者： Ya LIU Yifan SHI Dawu GU Bo DAI Fengyu ZHAO Wei LI Zhiqiang LIU Zhiqiang ZENG Engineering Research Center of Optical Instrument and System Ministry of Education Shanghai Key Lab of Modern Optical System University of Shanghai for Science and Technology State Key Laboratory of Cryptology Department of Computer Science and Engineering Shanghai Jiao Tong University School of Computer Science and Technology Donghua University Shanghai Key Laboratory of Scalable Computing and Systems Shanghai Key Laboratory of Integrated Administration Technologies for Information Security Science and Technology on Information Assurance Laboratory

Rijndael is a substitution-permutation network（SPN） block cipher for the AES development process. Its block and key sizes range from 128 to 256 bits in steps of 32 bits, which can be denoted by Rijndael-b-k, where b and k are the block and key sizes, respectively. Among them, Rijndael-128-128/192/256,that is, AES, has been studied by many researchers, and the security of other large-block versions of Rijndael has been exploited less frequently. However, more attention has been paid to large-block versions of block ciphers with the fast development of quantum computers. In this paper, we propose improved impossible differential attacks on 10-round Rijndael-256-256, 10-round Rijndael-224-256, and 9-round Rijndael-224-224 using precomputation tables, redundancies of key schedules, and multiple impossible differentials. For 10-round Rijndael-256-256, the data, time, and memory complexities of our attack were approximately 2244.4chosen plaintexts, 2240.1encryptions, and 2181.4blocks, respectively. For 10-round Rijndael-224-256, the data, time, and memory complexities of our attack were approximately 2214.4chosen plaintexts, 2241.3encryptions, and 2183.4blocks, respectively. For 9-round Rijndael-224-224, the data, time, and memory complexities of our attack are approximately 2214.4chosen plaintexts, 2113.4encryptions, and 287.4blocks,respectively, or 2206.6chosen plaintexts, 2153.6encryptions, and 2111.6blocks, respectively. To the best of our knowledge, our results are currently the best on Rijndael-256-256 and Rijndael-224-224/256.

关键词： block cipher Rijndael precomputation tables impossible di?erentials multiple impossible differential attacks

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Environment-Driven Online LiDAR-Camera Extrinsic Calibration

arXiv

引用

arXiv 2025年

作者： Huang, Zhiwei Li, Jiaqi Zhong, Ping Fan, Rui The Department of Control Science & Engineering The College of Electronics & Information Engineering Tongji University Shanghai201804 China The School of Computer Science and Engineering Central South University Hunan Changsha410083 China The National Key Laboratory of Science and Technology on Automatic Target Recognition National University of Defense Technology Hunan Changsha410073 China The Department of Control Science & Engineering The College of Electronics & Information Engineering Shanghai Research Institute for Intelligent Autonomous Systems The State Key Laboratory of Intelligent Autonomous Systems Frontiers Science Center for Intelligent Autonomous Systems Tongji University Shanghai201804 China The National Key Laboratory of Human-Machine Hybrid Augmented Intelligence Institute of Artificial Intelligence and Robotics Xi’an Jiaotong University Shaanxi Xi’an710049 China

LiDAR-camera extrinsic calibration (LCEC) is the core for data fusion in computer vision. Existing methods typically rely on customized calibration targets or fixed scene types, lacking the flexibility to handle variations in sensor data and environmental contexts. This paper introduces EdO-LCEC, the first environment-driven, online calibration approach that achieves human-like adaptability. Inspired by the human perceptual system, EdO-LCEC incorporates a generalizable scene discriminator to actively interpret environmental conditions, creating multiple virtual cameras that capture detailed spatial and textural information. To overcome cross-modal feature matching challenges between LiDAR and camera, we propose dual-path correspondence matching (DPCM), which leverages both structural and textural consistency to achieve reliable 3D-2D correspondences. Our approach formulates the calibration process as a spatial-temporal joint optimization problem, utilizing global constraints from multiple views and scenes to improve accuracy, particularly in sparse or partially overlapping sensor views. Extensive experiments on real-world datasets demonstrate that EdO-LCEC achieves state-of-the-art performance, providing reliable and precise calibration across diverse, challenging environments. Copyright © 2025, The Authors. All rights reserved.

关键词： Spatio-temporal data

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Kerr effect in ultra-compact hybrid plasmonic metal-insulator-metal nano-focusing structure

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Chinese Optics Letters 2022年第3期20卷 106-110页

作者： Kejian Zhu Pengfei Sun F|engfei Xu Xingpeng Liu Tangyou Sun Haiou Li Zhiping Zhou State Key Laboratory of Advanced Optical Communication Systems and Networks Department of ElectronicsSchool of Electronics Engineering and Computer SciencePeking UniversityBeijing 100871China Guangxi Key Laboratory of Precision Navigation Technology and Application Guilin University of Electronic TechnologyGuilin 541004China Shanghai Institute of Optics and Fine Mechanics Chinese Academy of SciencesShanghai 201800China

Nano-focusing structures based on hybrid plasmonic waveguides are likely to play a key role in strong nonlinear optical *** the insertion loss is considerable,a significant nonlinear phase shift may be achieved by decreasing the nano-focusing device footprint and careful parameter ***,we study the Kerr effect in hybrid plasmonic waveguides by analyzing the mode effective area,energy velocity,and insertion ***,by utilizing plasmonics to manipulate the effective index and mode similarity,the TM mode is reflected and absorbed,while the TE mode passes through with relatively low propagation *** providing a deep understanding of hybrid plasmonic waveguides for nonlinear applications,we indicate pathways for their future optimization.

关键词： silicon photonics plasmonics nonlinear optics nano-focusing

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Three-Filters-to-Normal+: Revisiting Discontinuity Discrimination in Depth-to-Normal Translation

arXiv

引用

arXiv 2023年

作者： Yang, Jingwei Xue, Bohuan Feng, Yi Wang, Deming Fan, Rui Chen, Qijun The College of Electronics & Information Engineering Shanghai Research Institute for Intelligent Autonomous Systems The State Key Laboratory of Intelligent Autonomous Systems Frontiers Science Center for Intelligent Autonomous Systems Tongji University Shanghai201804 China The Department of Computer Science & Engineering The Hong Kong University of Science and Technology Hong Kong SAR Hong Kong

This article introduces three-filters-to-normal+ (3F2N+), an extension of our previous work three-filters-to-normal (3F2N), with a specific focus on incorporating discontinuity discrimination capability into surface normal estimators (SNEs). 3F2N+ achieves this capability by utilizing a novel discontinuity discrimination module (DDM), which combines depth curvature minimization and correlation coefficient maximization through conditional random fields (CRFs). To evaluate the robustness of SNEs on noisy data, we create a large-scale synthetic surface normal (SSN) dataset containing 20 scenarios (ten indoor scenarios and ten outdoor scenarios with and without random Gaussian noise added to depth images). Extensive experiments demonstrate that 3F2N+ achieves greater performance than all other geometry-based surface normal estimators, with average angular errors of 7.85◦, 8.95◦, 9.25◦, and 11.98◦ on the clean-indoor, clean-outdoor, noisy-indoor, and noisy-outdoor datasets, respectively. We conduct three additional experiments to demonstrate the effectiveness of incorporating our proposed 3F2N+ into downstream robot perception tasks, including freespace detection, 6D object pose estimation, and point cloud completion. Our source code and datasets are publicly available at https://***/3F2Nplus. Note to Practitioners—The primary motivation behind this work arises from the need to develop a high-performing surface normal estimator for practical robotics and computer vision applications. While geometry-based surface normal estimators have been widely used in these domains, the existing solutions focus merely on discontinuity discrimination. To tackle this problem, this article introduces a plug-and-play module that leverages both depth curvature and correlation coefficient to quantify discontinuity levels, thereby optimizing surface normal estimation, particularly near or on discontinuous regions. Moreover, this article also introduces a large-scale public dataset wit

关键词： Gaussian noise (electronic)

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Towards Energy-Efficiency: Integrating MATD3 Reinforcement Learning Method for Computational Offloading in RIS-Aided UAV-MEC Environments

引用

IEEE Internet of Things Journal 2025年

作者： Wu, Liangshun Zhang, Cong Zhang, Bin Du, Jianbo Qu, Junsuo Key Laboratory of Embedded System and Service Computing Tongji University Ministry of Education Shanghai201804 China Shanghai Key Laboratory of Trustworthy Computing East China Normal University Shanghai201210 China School of Electronic Information and Electrical Engineering Shanghai Jiao Tong University Shanghai200240 China Xi'an Key Laboratory of Advanced Control and Intelligent Process School of Automation Xi'an University of Posts & Telecommunications Xi'an710061 China Xinjiang University of Political Science and Law Tumushuke832003 China School of Remote Sensing and Information Engineering Wuhan University Wuhan430079 China Department of Computer City University of Hong Kong 999077 Hong Kong School of Communications and Information Engineering Xi'an University of Posts & Telecommunications Xi'an710061 China

With the proliferation of IoT devices, there is an escalating demand for enhanced computing and communication capabilities. Mobile Edge computing (MEC) addresses this need by relocating computing resources to the network edge, thereby delivering swifter and more efficient services. This paper introduces a computation offloading and energy consumption optimization framework that leverages Reconfigurable Intelligent Surfaces (RIS), Unmanned Aerial Vehicles (UAVs), and MEC. The scheme aims to maximize energy efficiency through the optimization of task allocation, RIS phase shifts, and UAV trajectories. By employing the Multi-Agent Twin Delayed Deep Deterministic Policy Gradient (MATD3) reinforcement learning algorithm, the paper further refines UAV trajectories and RIS configurations. The simulation results indicate that the proposed method surpasses the traditional Concave-Convex Procedure (CCCP) algorithm in both UAV trajectory control and RIS configuration, demonstrating quicker convergence and enhanced stability. The method proves to be adaptable to diverse environments and tasks, showcasing notable benefits in RIS-assisted interference suppression, particularly with large RIS, thereby enhancing UAV data reception rates. Additionally, MATD3 exhibits faster and smoother convergence for extended task durations and smaller RIS scenarios. Simulation results reveal that UAVs tend to move closer to RIS, with energy efficiency falling as IoT tasks increase, affirming the proposed algorithm's high energy efficiency and effectiveness. © 2025 IEEE.

关键词： Unmanned aerial vehicles (UAV)

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Quality Metric Guided Portrait Line Drawing Generation from Unpaired Training Data

arXiv

引用

arXiv 2022年

作者： Yi, Ran Liu, Yong-Jin Lai, Yu-Kun Rosin, Paul L. BNRist MOE-Key Laboratory of Pervasive Computing The Department of Computer Science and Technology Tsinghua University Beijing China Department of Computer Science and Engineering Shanghai Jiao Tong University Shanghai China School of Computer Science and Informatics Cardiff University United Kingdom

Face portrait line drawing is a unique style of art which is highly abstract and expressive. However, due to its high semantic constraints, many existing methods learn to generate portrait drawings using paired training data, which is costly and time-consuming to obtain. In this paper, we propose a novel method to automatically transform face photos to portrait drawings using unpaired training data with two new features;i.e., our method can (1) learn to generate high quality portrait drawings in multiple styles using a single network and (2) generate portrait drawings in a "new style" unseen in the training data. To achieve these benefits, we (1) propose a novel quality metric for portrait drawings which is learned from human perception, and (2) introduce a quality loss to guide the network toward generating better looking portrait drawings. We observe that existing unpaired translation methods such as CycleGAN tend to embed invisible reconstruction information indiscriminately in the whole drawings due to significant information imbalance between the photo and portrait drawing domains, which leads to important facial features missing. To address this problem, we propose a novel asymmetric cycle mapping that enforces the reconstruction information to be visible and only embedded in the selected facial regions. Along with localized discriminators for important facial regions, our method well preserves all important facial features in the generated drawings. Generator dissection further explains that our model learns to incorporate face semantic information during drawing generation. Extensive experiments including a user study show that our model outperforms state-of-the-art methods. Copyright © 2022, The Authors. All rights reserved.

关键词： Generative adversarial networks

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Efficient Routing Protection Algorithm Based on Optimized Network Topology

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computers, Materials & Continua 2022年第9期72卷 4525-4540页

作者： Haijun Geng Zikun Jin Jiangyuan Yao Han Zhang Zhiguo Hu Bo Yang Yingije Guo Wei Wang Qidong Zhang Guoao Duan School of Computer and Information Technology Shanxi UniversityShanxi030006China School of Automation and Software Engineering Shanxi UniversityShanxi030006China School of Computer Science and Technology Hainan UniversityHaikou570228China Department of Computer Science&Technology Tsinghua UniversityBeijing100084China Department of Urban&Regional Planning San JoséState University San JoséCA95192USA Key Laboratory of Embedded System and Service Computing(Tongji University) Ministry of EducationShanghai201804China Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu610054China Beijinng University of Technology Beijing-Dublin International CollegeBeijing University of TechnologyBeijing100124China

Network failures are unavoidable and occur *** the network fails,intra-domain routing protocols deploying on the Internet need to undergo a long convergence *** this period,a large number of messages are discarded,which results in a decline in the user experience and severely affects the quality of service of Internet Service Providers(ISP).Therefore,improving the availability of intra-domain routing is a trending research question to be *** usually employs routing protection algorithms to improve intra-domain routing ***,existing routing protection schemes compute as many backup paths as possible to reduce message loss due to network failures,which increases the cost of the network and impedes the methods deployed in *** address the issues,this study proposes an efficient routing protection algorithm based on optimized network topology(ERPBONT).ERPBONT adopts the optimized network topology to calculate a backup path with the minimum path coincidence degree with the shortest path for all source ***,the backup path with the minimum path coincidence with the shortest path is described as an integer programming *** the simulated annealing algorithm ERPBONT is used to find the optimal ***,the algorithm is tested on the simulated topology and the real *** experimental results show that ERPBONT effectively reduces the path coincidence between the shortest path and the backup path,and significantly improves the routing availability.

关键词： Routing protection algorithm network availability network failure shortest path backup path

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