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arXiv 2025年

作者： Wang, Xiaoyang Zhang, Chengqian Wang, Zhenyu Liu, Hanyu Lv, Jian Wang, Han Weinan, E. Ma, Yanming National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China HEDPS CAPT College of Engineering Peking University Beijing100871 China AI for Science Institute Beijing100080 China Center for Machine Learning Research Peking University Beijing100871 China School of Mathematical Sciences Peking University Beijing100871 China

The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant bottleneck for both experimental and theoretical investigations. In this study, we employ the design of high-temperature ternary superhydride superconductors as a representative case to demonstrate how this challenge can be well addressed through a deep-learning-driven theoretical framework. This framework integrates high-throughput crystal structure exploration, physics-informed screening, and accurate prediction of superconducting critical temperatures. Our approach enabled the exploration of approximately 36 million ternary hydride structures across a chemical space of 29 elements, leading to the identification of 144 potential high-Tc superconductors with predicted Tc > 200 K and superior thermodynamic stability at 200 GPa. Among these, 129 compounds spanning 27 novel structural prototypes are reported for the first time, representing a significant expansion of the known structural landscape for hydride superconductors. This work not only greatly expands the known repertoire of high-Tc hydride superconductors but also establishes a scalable and efficient methodology for navigating the complex landscape of multinary hydrides. © 2025, CC BY.

关键词： High temperature superconductors

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ABACUS: An Electronic Structure Analysis Package for the AI Era

arXiv

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arXiv 2025年

作者： Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan AI for Science Institute Beijing100080 China HEDPS CAPT School of Physics College of Engineering Peking University Beijing100871 China College of Engineering Peking University Beijing100871 China Institute of Artificial Intelligence Hefei Comprehensive National Science Center Hefei230026 China Key Laboratory of Quantum Information University of Science and Technology of China Hefei230026 China Supercomputing Center University of Science and Technology of China Anhui Hefei230026 China Institute of Physics Chinese Academy of Sciences Beijing100190 China School of Materials Science and Engineering Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China College of Chemistry and Molecular Engineering Peking University Beijing100871 China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow Xi’an Jiaotong University Shaanxi Xi’an710049 China Suzhou Academy of Xi’an Jiaotong University Jiangsu Suzhou215123 China Center for Structural Materials Department of Mechanical Engineering The University of Hong Kong Hong Kong The University of Hong Kong Shenzhen China State Key Laboratory of Low Dimensional Quantum Physics Department of Physics Tsinghua University Beijing100084 China Frontier Science Center for Quantum Information Beijing China Saitama Wako351-0198 Japan Institute for Advanced Study Tsinghua University Beijing100084 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China Department of Physics University of Science and

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, etc. Copyright © 2025, The Authors. All rights reserved.

关键词： Stochastic systems

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Capturing Doublet Intermediate Emitters by Chemically Crosslinking Confinement towards Spatiotemporal Encryption

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Angewandte Chemie 2023年第1期136卷

作者： Haomin Li Dr. Huanyu Lei Dr. Shudeng Ma Dr. Tianfu Song Prof. Dr. Yan Li Prof. Dr. Haifeng Yu School of Materials Science and Engineering Beijing Advanced Innovation Centre for Biomedical Engineering Beihang University Beijing 100191 China School of Materials Science and Engineering Key Laboratory of Polymer Chemistry and Physics of Ministry of Education Peking University Beijing 100871 China Contribution: Conceptualization (lead) Data curation (lead) Software (lead) Writing - original draft (lead) South China Advanced Institute for Soft Matter Science and Technology School of Molecular Science and Engineering South China University of Technology Guangzhou 510641 China Contribution: Data curation (supporting) Software (supporting) Contribution: Conceptualization (supporting) Data curation (supporting) Formal analysis (supporting) Contribution: Conceptualization (supporting) Formal analysis (supporting) Writing - review & editing (supporting) Contribution: Supervision (equal) Writing - review & editing (equal)

Photoluminescence is one of the most meticulous ways to manipulate light energy. Typical photoluminescent emitters are mostly stable substances with a pure photophysical process of spontaneous photon-emission from their excited states. Intermediate emitters are elusive attributing to their synchronous energy transfer process including photophysical and incomplete photochemical pathways. An intermediate emitter containing radicals is more difficult to be observed due to its inherent chemical reactivity. Here, these challenges are overcome by spontaneously formed space limitations in polymer crosslinking networks meanwhile chemically active intermediates are captured. These doublet intermediates exhibit unique long-wavelength emissions under chemically crosslinking confinement conditions, and their luminous mechanism provides a novel perspective for designing intermediate emitters with liquid-crystal character and photoresponsive features towards spatiotemporal encryption, promising for the detection of photochemical reactions and the development of fascinating luminescent systems.

关键词： Aggregation Encryption Liquid Crystal Network Luminescence Radical Intermediate

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The Incoming Influenza Season—China,the United Kingdom,and the United States,2021–2022

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China CDC weekly 2021年第49期3卷 1039-1045页

作者： Shasha Han Ting Zhang Yan Lyu Shengjie Lai Peixi Dai Jiandong Zheng Weizhong Yang Xiaohua Zhou Luzhao Feng Beijing International Center for Mathematical Research Peking UniversityBeijingChina Harvard Medical School Harvard UniversityBostonMAUSA School of Population Medicine and Public Health Chinese Academy of Medical Sciences&Peking Union Medical CollegeBeijingChina Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingChina WorldPop School of Geography and Environmental ScienceUniversity of SouthamptonSouthamptonUK Division for Infectious Diseases Chinese Center for Disease Control and PreventionBeijingChina Department of Biostatistics School of Public HealthPeking UniversityBeijingChina National Engineering Laboratory of Big Data Analysis and Applied Technology Peking UniversityBeijingChina.

Introduction:Seasonal influenza activity has declined globally since the widespread of severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)*** has been scarce information to understand the future dynamics of influenza—and under different hypothesis on relaxation of nonpharmaceutical interventions(NPIs)in particular—after the disruptions to seasonal ***:We collected data from public sources in China,the United Kingdom,and the United States,and forecasted the influenza dynamics in the incoming 2021–2022 season under different *** considered Northern China and Southern China separately,due to the sharp difference in the patterns of seasonal *** the United Kingdom,data were collected for England ***:Compared to the epidemics in 2017–2019,longer and blunter influenza outbreaks could occur should NPIs be fully lifted,with percent positivity varying from 10.5 to 18.6 in the studying *** rebounds would be smaller if the maskwearing intervention continued or the international mobility stayed low,but sharper if the mask-wearing intervention was lifted in the middle of influenza ***,influenza activity could stay low under a much less stringent mask-wearing intervention coordinated with influenza ***:The results added to our understandings of future influenza dynamics after the global decline during the coronavirus disease 2019(COVID-19)*** light of the uncertainty on the incoming circulation strains and the relatively low negative impacts of mask wearing on society,our findings suggested that wearing mask could be considered as an accompanying mitigation measure in influenza prevention and control,especially for seasons after long periods of low-exposure to influenza *** influenza activity declines globally during the coronavirus disease 2019(COVID-19)pandemic(1–4).For instance,in China,influenza activity,as measured by percentage of submitted specimens testing

关键词： prevention globally continued

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Non-Equilibrium Time-Relaxation Kinetic Model for Compressible Turbulence Modeling

SSRN

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SSRN 2022年

作者： Cao, Guiyu Pan, Liang Xu, Kun Wan, Minping Chen, Shiyi Academy for Advanced Interdisciplinary Studies Southern University of Science and Technology Guangdong Shenzhen518055 China Department of Mathematics Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong Laboratory of Mathematics and Complex Systems School of Mathematical Sciences Beijing Normal University Beijing100875 China Shenzhen Research Institute Hong Kong University of Science and Technology Guangdong Shenzhen518057 China Department of Mechanics and Aerospace Engineering Southern University of Science and Technology Guangdong Shenzhen518055 China Guangdong-Hong Kong-Macao Joint Laboratory for Data-Driven Fluid Mechanics and Engineering Applications Southern University of Science and Technology Guangdong Shenzhen518055 China

For the first time, the non-equilibrium time-relaxation kinetic model (NTRKM) is proposed for compressible turbulence modeling on unresolved grids. Within the non-equilibrium time-relaxation framework, NTRKM is extended in the form of modified Bhatnagar-Gross-Krook model. Based on the first-order Chapman-Enskog expansion, NTRKM connects with the six-variable macroscopic governing equations. The first five governing equations correspond to the conservative laws in mass, momentum and total energy, while the sixth equation governs the evolution of unresolved turbulence kinetic energy Kutke. The unknowns in NTRKM, including turbulent relaxation time and source term, are determined by essential gradient-type assumption and standard dynamic modeling approach. Current generalized kinetic model on unresolved grids consequently offers a profound mesoscopic understanding for one-equation subgrid-scale turbulence kinetic energy Ksgs model in compressible large eddy simulation. To solve NTRKM accurately and robustly, a non-equilibrium gas-kinetic scheme is developed, which succeeds the well-established gas-kinetic scheme for simulating Navier-Stokes equations. Three-dimensional decaying compressible isotropic turbulence and temporal compressible plane mixing layer on unresolved grids are simulated to evaluate the generalized kinetic model and non-equilibrium gas-kinetic scheme. The performance of key turbulent quantities up to second-order statistics confirms that NTRKM is comparable with the widely-used eddy-viscosity Smagorinsky model (SM) and dynamic Smagorinsky model (DSM). Specifically, compared with the DNS solution in temporal compressible plane mixing layer, the performance of NTRKM is much closer with DSM and better than SM. This study provides a workable approach for compressible turbulence modeling on unresolved grids, enriching the understanding of turbulence modeling within the non-equilibrium time-relaxation framework. © 2022, The Authors. All rights reserved.

关键词： Navier Stokes equations

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Convolutional Neural Network Pruning: A Survey

Convolutional Neural Network Pruning: A Survey

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第三十九届中国控制会议

作者： Sheng Xu Anran Huang Lei Chen Baochang Zhang School of Automatic Science and Eletrical Engineering Beihang University State Key Laboratory of Software Development Environment Beijing Advanced Innovation Center for Big Data and Brain Computing

Deep convolutional neural networks have enabled remarkable progress over the last years on a variety of visual tasks,such as image recognition, speech recognition, and machine translation. These tasks contribute many to machine ***, developments of deep convolutional neural networks to a machine terminal remains challenging due to massive number of parameters and float operations that a typical model contains. Therefore, there is growing interest in convolutional neural network pruning. Existing work in this field of research can be categorized according to three dimensions: pruning method,training strategy, estimation criterion.

关键词： convolutional neural networks machine intelligence pruning method training strategy estimation criterion

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Stabilization of continuous-time Markov/semi-Markov jump linear systems via finite data-rate feedback

arXiv

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arXiv 2021年

作者： Wang, Jingyi Feng, Jianwen Xu, Chen Wu, Xiaoqun Lü, Jinhu College of Mathematics and Statistics Shenzhen University Shenzhen518060 China School of Mathematics and Statistics Hubei Key Laboratory of Computational Science Wuhan University Wuhan China State Key Laboratory of Software Development Environment School of Automation Science and Electrical Engineering Beijing Advanced Innovation Center for Big Data and Brain Computing Beihang University Beijing China

This paper investigates almost sure exponential stabilization of continuous-time Markov jump linear systems (MJLSs) under communication data-rate constraints by introducing sampling and quantization into the feedback control. Different from previous works, the sampling times and the jump times are independent of each other in this paper. The quantization is recursively adjusted on the sampling time, and its updating strategy does not depend on the switching in a sampling interval. In other words, the explicit value of the switching signal in a sampling interval is not necessary. The numerically testable condition is developed to ensure almost sure exponential stabilization of MJLSs under the proposed communication and control protocols. We also drop the assumption of stabilizability of all individual modes required in previous works about the switched systems. Moreover, we extend the result to the case of continuous-time semi-Markov jump linear systems (semi-MJLSs) via the semi-Markov kernel approach. Finally, some numerical examples are presented to illustrate the effectiveness on stabilization of the proposed communication and control *** Codes 93D15 © 2021, CC BY.

关键词： Markov processes

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Intragenomic mutational heterogeneity: structural and functional insights from gene evolution

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Trends in Genetics 2025年

作者： Hara, Yuichiro Kuraku, Shigehiro Department of Data Science Kitasato University School of Frontier Engineering Sagamihara Japan Research Center for Genome & Medical Sciences Tokyo Metropolitan Institute of Medical Science Tokyo Japan Molecular Life History Laboratory National Institute of Genetics Mishima Japan Department of Genetics SOKENDAI (Graduate University for Advanced Studies) Mishima Japan

Variation of mutation rates between species has been documented over decades, but the variation between different regions of a genome has been less often discussed. Recent studies using high-quality sequence data have revealed previously unknown levels of intragenomic heterogeneity of mutation rates and their association with other structural and functional features of DNA sequences. This article reviews accumulating evidence of this intragenomic heterogeneity and speculates its cause and influence on organismal phenotypes. © 2025 Elsevier Ltd

关键词： field disparity gene loss intragenomic mutation bias

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Signal approximation with Pascal’s triangle and sampling

Signal approximation with Pascal’s triangle and sampling

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第32届中国控制与决策会议

作者： Lei Chen Xinghuo Yu Jinhu Lü School of Automation Science and Electrical Engineering State Key Laboratory of Software Development EnvironmentBeijing Advanced Innovation Center for Big Data and Brain ComputingBeihang University School of Engineering RMIT University

This brief explores the approximation properties of a unique basis expansion based on Pascal’s triangle,which realizes a sampled-data driven approach between a continuous-time signal and its discrete-time *** roles of certain parameters,such as sampling time interval or model order,and signal characteristics,i.e.,its curvature,on the approximation are *** errors in one and multiple-step predictions are ***,time-variant approximations under the thresholds of signal curvature are employed to narrow errors and provide flexibilities.

关键词： Signal approximation Sampling Discretization

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Incorporating Multiple Features to Predict Bug Fixing Time with Neural Networks

Incorporating Multiple Features to Predict Bug Fixing Time w...

引用

International Conference on software Maintenance (ICSM)

作者： Wei Yuan Yuan Xiong Hailong Sun Xudong Liu SKLSDE Lab School of Computer Science and Engineering Beihang University Beijing China Beijing Advanced Innovation Center for Big Data and Brain Computing Beijing China State Key Laboratory of Virtual Reality Technology and Systems Beihang University Beijing China SKLSDE Lab School of Software Beihang University Beijing China

Debugging is a well-known time-consuming task, and knowing how long it would take to resolve bugs is of great importance for allocating the limited resources in a software development team. However, it is challenging to predict bug fixing time since fixing bugs is subject to a plethora of uncertain factors such as types of bugs, program complexity and developers' abilities. Existing work mainly focuses on developers' activities in a bug lifecycle and ignores other important factors. In light of the limitations of existing work, we propose a novel approach to predicting the bug fixing time by incorporating a comprehensive set of relevant features. Specifically, we consider four types of features including developers' activities, developers' sentiments, semantics of bugs, and efforts caused by understanding and analyzing source code, and design particular neural networks to take advantage of these features and make them work efficiently. Experimental results on four real application datasets demonstrate that on the one hand, our approach outperforms the state-of-the-art by over 5% in accuracy and 7.3% in F1-score on average; on the other hand, each type of the features considered in our approach plays an important part in the prediction.

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