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Developing deep learning-based large-scale organic reaction classification model via sigma-profiles

Green Chemical engineering 2025年第2期6卷 181-192页

作者： Wenlong Wang Chenyang Xu Jian Du Lei Zhang State Key Laboratory of Fine Chemical Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian116024China Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore117585Singapore

Advanced technologies like deep learning have accelerated the discovery of novel chemical reactions,especially in the field of organic *** hundreds of thousands of reactions available for reference,one way to effectively leverage them is by classifying chemical reactions into different clusters based on their specific characteristics,which makes target-guided navigation in the vast chemical space *** previous attempts that apply deep learning to reaction classification tasks have made substantial progress,developing a model with good interpretability as well as high accuracy for large-scale reaction classification tasks remains an open *** this work,a deep learning-based model for a large-scale reaction classification task is first constructed by utilizing pre-trained BERT and ***,the model is trained under the open-source dataset USPTO_TPL which contains recorded reactions of up to 1000 different *** multi-classification accuracy of the model on the testing dataset is 99.382%,showing its great potential for practical ***,a reaction similarity map is presented to correlate the reactions in the USPTO_TPL dataset based on their sigmaprofile-based statistical ***,representative reactions from the testing dataset are provided to illustrate the model's effectiveness on the reaction classification task.

关键词： Reaction classification Reaction fingerprint Sigma-profiles Deep learning

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Structure evolution andτ_(f)influence mechanism of Bi_(1-x)Ho_(x)VO_(4)microwave dielectric ceramics for LTCC applications

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Journal of Materials science & technology 2024年第30期197卷 1-8页

作者： Huaicheng Xiang Yuheng Zhang Junqi Chen Yang Zhou Ying Tang Jinwu Chen Liang Fang Key Laboratory of Low-Dimensional Structural Physics and Application Education Department of Guangxi Zhuang Autonomous RegionCollege of Physics and Electronic Information EngineeringGuilin University of TechnologyGuilin541004China Guangxi Universities Key Laboratory of Non-Ferrous Metal Oxide Electronic Functional Materials and Devices Guangxi Key Laboratory of Optical and Electronic Materials and DevicesCollege of Materials Science and EngineeringGuilin University of TechnologyGuilin541004China School of Mechanical Engineering Guilin University of Aerospace TechnologyGuilin541004China

Bi_(1-x)Ho_(x)VO_(4)(0.1≤x≤0.9)ceramics were prepared via a solid-state reaction method,and all the ceram-ics could be well densified in the 920–980℃*** ceramics with 0.1≤x<0.4 were composed of both monoclinic scheelite(M)and tetragonal zircon(T)phases,and a single M phase could be obtained in the range of x≥*** measuredε_(r) decreased from 58.9(x=0.1)to 14.7(x=0.9),so do the calcu-lated values(ε_(r)(C−M)=34.3–12.1),and the main reason forε_(r)>ε_(r)(C−M)was the rattling of Ho^(3+)in the *** points with zeroτf appeared in Bi1–x Hox VO4(0≤x≤1)ceramics,and the best mi-crowave dielectric properties withε_(r)=16.6,Q×f=18,400 GHz(f=10.69 GHz),andτf=+3.29 ppm/℃were obtained in the Bi_(0.2)Ho_(0.8)VO_(4)*** change in temperature coefficient of ionic polarizability(τ_(αm))caused by the rattling effect of cations is the physical essence that affectsτ***,the rattling effect can be used as an effective mechanism to regulateτf in low-ε_(r) ***,there was no chemical reaction between Bi_(1-x)Ho_(x)VO_(4) and Ag electrode,which indicates potential applications in low-temperature co-fired ceramic(LTCC)technology.

关键词： Bi_(1–x)Ho_(x)VO_(4) Near-zeroτ_(f) Bond valence Rattling effect LTCC

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Distributed Spatially Non-Stationary Channel Estimation for Extremely-Large Antenna systems

EAI Endorsed Transactions on Industrial Networks and Intelli...

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EAI Endorsed Transactions on Industrial Networks and Intelligent systems 2024年第3期11卷 1-8页

作者： Xu, Yanqing Wang, Shuai Jiang, Ruihong Wang, Zhou School of Science and Engineering The Chinese University of Hong Kong Shenzhen518172 China Information Systems Technology and Design Singapore University of Technology and Design 487372 Singapore State Key Laboratory of Networking and Switching Technology Beijing University of Posts and Telecommunications Beijing100876 China School of Integrated Circuits Tsinghua University Beijing100084 China

The purpose of this paper is to develop a distributed channel estimation (CE) algorithm for spatially non-stationary (SNS) channels in extremely large aperture array systems, addressing the issues of high communication cost and computational complexity associated with traditional centralized algorithms. However, SNS channels differ from conventional spatially stationary channels, presenting new challenges such as varying sparsity patterns for different antennas. To overcome these challenges, we propose a novel distributed CE algorithm accompanied by a simple-yet-effective hard thresholding scheme. The proposed algorithm is not only suitable for uniform antenna arrays but also for irregularly deployed antennas. Simulation results demonstrate the advantages of the the proposed algorithm in terms of estimation accuracy, communication cost and computational complexity. © (2024) Xu et al., licensed to EAI. This is an open access article distributed under the terms of the CC BY-NCSA 4.0, which permits copying, redistributing, remixing, transformation, and building upon the material in any medium so long as the original work is properly cited.

关键词： Channel estimation

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Progress on the antiferromagnetic topological insulator MnBi2Te4

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National science Review 2024年第2期11卷 33-49页

作者： Shuai Li Tianyu Liu Chang Liu Yayu Wang Hai-Zhou Lu X.C.Xie Department of Physics Harbin Institute of Technology Shenzhen Institute for Quantum Science and Engineering and Department of Physics Southern University of Science and Technology(SUSTech) Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area(Guangdong) Shenzhen Key Laboratory of Quantum Science and Engineering International Quantum Academy Beijing Academy of Quantum Information Sciences Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices Department of Physics Renmin University of China State Key Laboratory of Low Dimensional Quantum Physics Department of PhysicsTsinghua University Frontier Science Center for Quantum Information Hefei National Laboratory International Center for Quantum Materials School of Physics Peking University Institute for Nanoelectronic Devices and Quantum Computing Fudan University

Topological materials, which feature robust surface and/or edge states, have now been a research focus in condensed maTher physics. They represent a new class of materials exhibiting nontrivial topological phases,and provide a platform for exploring exotic transport phenomena, such as the quantum anomalous Hall effect and the quantum spin Hall effect. Recently, magnetic topological materials have attracted considerable interests due to the possibility to study the interplay between topological and magnetic *** particular, the quantum anomalous Hall and axion insulator phases can be realized in topological insulators with magnetic order. MnBi2Te4, as the first intrinsic antiferromagnetic topological insulator discovered, allows the examination of existing theoretical predictions; it has been extensively studied, and many new discoveries have been made. Here we review the progress made on MnBi2Te4from both experimental and theoretical aspects. The bulk crystal and magnetic structures are surveyed first, followed by a review of theoretical calculations and experimental probes on the band structure and surface states, and a discussion of various exotic phases that can be realized in MnBi2Te4. The properties of MnBi2Te4thin films and the corresponding transport studies are then reviewed, with an emphasis on the edge state transport. Possible future research directions in this field are also discussed.

关键词： MnBi2Te4 magnetic topological insulator antiferromagnetic quantum anomalous Hall effect axion insulator

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Ultrasensitive SERF atomic magnetometer with a miniaturized hybrid vapor cell

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Microsystems & Nanoengineering 2024年第4期10卷 367-376页

作者： Yintao Ma Yao Chen Mingzhi Yu Yanbin Wang Shun Lu Ju Guo Guoxi Luo Libo Zhao Ping Yang Qijing Lin Zhuangde Jiang State Key Laboratory for Manufacturing Systems Engineering International Joint Laboratory for Micro/Nano Manufacturing and Measurement TechnologiesXi’an Jiaotong University(Yantai)Research Institute for Intelligent Sensing Technology and SystemsXi’an Jiaotong UniversityXi’an 710049China School of Mechanical Engineering Xi’an Jiaotong UniversityXi’an 710049China School of Instrument Science and Technology Xi’an Jiaotong UniversityXi’an 710049China Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing YantaiYantai 265503China

The chip-scale hybrid optical pumping spin-exchange relaxation-free(SERF)atomic magnetometer with a single-beam arrangement has prominent applications in biomagnetic measurements because of its outstanding features,including ultrahigh sensitivity,an enhanced signal-to-noise ratio,homogeneous spin polarization and a much simpler optical configuration than other *** this work,a miniaturized single-beam hybrid optical pumping SERF atomic magnetometer based on a microfabricated atomic vapor cell is *** the optically thin Cs atoms are spinpolarized,the dense Rb atoms determine the experimental *** enhanced signal strength and narrowed resonance linewidth are experimentally proven,which shows the superiority of the proposed magnetometer *** using a differential detection scheme,we effectively suppress optical noise with an approximate five-fold ***,the cell temperature markedly affects the performance of the *** systematically investigate the effects of temperature on the magnetometer *** theoretical basis for these effects is explained in *** developed miniaturized magnetometer has an optimal magnetic sensitivity of 20 fT/Hz^(1/2).The presented work provides a foundation for the chip-scale integration of ultrahighly sensitive quantum magnetometers that can be used for forward-looking magnetocardiography(MCG)and magnetoencephalography(MEG)applications.

关键词： pumping polarization magnetometer

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Partial label learning via label-specific features enhancement and semi-disambiguation

Partial label learning via label-specific features enhanceme...

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2024 International Conference on Automation Control, Algorithm, and Intelligent Bionics, ACAIB 2024

作者： Hu, Jinhua Chai, Jing Sun, Xianran School of information Science and Engineering Yunnan University Kunming650504 China Yunnan Key Laboratory of Intelligent Systems and Computing China

ISBN: (纸本)9781510682597

Partial Label Learning (PLL) represents a common multi-class weakly supervised learning challenge, where each instance is linked with a set of possible labels, only one of which is the ground-truth label, and it remains unknown during the training. A common strategy for solving this multi-class problems is to decompose it into a series of binary classification problems based on certain coding rules (e.g., OvO, ECOC), and then process each binary classification problem separately using the original features. To address the deficiency of discriminative information in the original features, a feature enhancement mechanism is proposed to introduce label-specific features to improve the discriminative performance of features. Firstly, label-specific features are generated for each decomposed binary classification problem, and then fused with the original features. The fused features are used to design corresponding binary classifiers. Additionally, due to the presence of a large number of false positive labels in the training examples, a semi-disambiguation strategy can be employed to remove some false positive labels, thereby "slimming down" the candidate label set as a preprocessing step to reduce its ambiguity. The proposed partial label learning algorithm based on features enhancement and semi-disambiguation proves its effectiveness on synthetic and real-world data sets through extensive experiments. © 2024 SPIE.

关键词： Contrastive Learning

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Heterostructure:application of absorption-catalytic center in lithium-sulfur batteries

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Rare Metals 2024年第4期43卷 1461-1487页

作者： Fei Wang Chun-Man Yang Yong-Qi Wang Dan You Wen-Hao Yang Rong-Wei Huang Ji-Yue Hou Qian Wang Ying-Jie Zhang Ying Wang Yue-Jing Zeng Yi-Yong Zhang Xue Li National Local Joint Engineering Research Center for Lithium-Ion Batteries and Materials Preparation Technology Key Laboratory of Advanced Batteries Materials of Yunnan ProvinceFaculty of Metallurgical and Energy EngineeringKunming University of Science and TechnologyKunming650093China College of Electrical Information Engineering Panzhihua UniversityPanzhihua617000China State Key Laboratory of Physical Chemistry of Solid Surfaces Collaborative Innovation Centre of Chemistry for Energy MaterialsState-Province Joint Engineering Laboratory of Power Source Technology for New Energy VehicleEngineering Research Center of Electrochemical TechnologyMinistry of EducationCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen361005China

Due to the high theoretical specific capacity(1675 mAh·g^(-1)),low cost,and high safety of the sulfur cathodes,they are expected to be one of the most promising rivals for a new generation of energy storage ***,the shuttle effect,low conductivity of sulfur and its discharge products,volume expansion,and other factors hinder the commercialization of lithium-sulfur batteries(LSBs).The development of sulfur-fixing materials and the design of multifunctional materials to enhance the electrochemical performance of LSBs have been the main research priorities in recent *** of the advantages of high conductivity,built-in electric field,and good synergism,more and more researchers have employed heterostructure into sulfur-fixing materials to enhance the catalytic and absorption ability for *** this review,the principle of heterostructure and the mechanism of enhancing the performance of lithium-sulfur batteries are *** applications of heterostructure in cathode and interlayer of LSBs in the latest years are ***,the cutting-edge troubles and possibilities of heterostructures in LSBs are briefly presented.

关键词： Lithium-sulfur batteries(LSBs) Heterostructure Built-in electric field Catalytic Absorption

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Control of 2-D Semi-Markov Jump systems:A View from Mode Generation Mechanism

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IEEE/CAA Journal of Automatica Sinica 2024年第1期11卷 258-260页

作者： Yunzhe Men Jian Sun Jie Chen the National Key Laboratory of Autonomous Intelligent Unmanned Systems the School of AutomationBeijing Institute of TechnologyBeijing 100081 the Beijing Institute of Technology Chongqing Innovation Center Chongqing 401120China the Department of Control Science and Engineering Tongji UniversityShanghai 201804 the National Key Laboratory of Autonomous Intelligent Unmanned Systems Beijing Institute of TechnologyBeijing 100081China

Dear Editor,Two-dimensional(2-D) systems have wide applications in image data processing,gas absorption and fluid dynamics analysis [1]-[3].When there exist abrupt changes in 2-D systems,they are usually modeled by 2-D Markov jump systems(MJSs) or 2-D semi-Markov jump systems(SMJSs).This letter investigates the control of 2-D SMJSs based on a novel mode generation mechanism,which could avoid mode ambiguousness phenomenon caused by the evolution of system mode in two different *** criterion that guarantees the almost surely exponential stability of the system is obtained.A thermal process is studied to demonstrate the availability of the proposed method.

关键词： Markov mode system

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CoRE:Constrained Robustness Evaluation of Machine Learning-Based Stability Assessment for Power systems

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IEEE/CAA Journal of Automatica Sinica 2023年第2期10卷 557-559页

作者： Zhenyong Zhang David K.Y.Yau the State Key Laboratory of Public Big Data and the College of Computer Science and Technology Guizhou UniversityGuiyang 550025China IEEE the Pillar of Information Systems Technology and Design Singapore University of Technology and DesignSingapore 487372Singapore

Dear Editor,Machine learning(ML) approaches have been widely employed to enable real-time ML-based stability assessment(MLSA) of largescale automated electricity grids. However, the vulnerability of MLSA to malicious cyber-attacks may lead to wrong decisions in operating the physical grid if its resilience properties are not well understood before deployment. Unlike adversarial ML in prior domains such as image processing, specific constraints of power systems that the attacker must obey in constructing adversarial samples require new research on MLSA vulnerability analysis for power systems.

关键词： enable constraints Power

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Screening A-site ordered quadruple perovskites for alkaline hydrogen evolution reaction via unifying electronic configuration descriptor

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Chinese Physics B 2024年第12期33卷 448-456页

作者： Ning Sun Wenbo Li Yang Qin Zhichuan Zheng Bowen Zhang Xiangjiang Dong Peng Wei Yixiao Zhang Xian He Xinyu Xie Kai Huang Lailei Wu Ming Lei Huiyang Gou Runze Yu State Key Laboratory of Information Photonics and Optical Communications School of ScienceBeijing University of Posts and Telecommunications(BUPT)Beijing 100876China Center for High Pressure Science and Technology Advanced Research Beijing 100193China College of Material Science and Engineering Liaoning Technical UniversityFuxin 123000China College of Material Science and Engineering Yanshan UniversityQinhuangdao 066004China

Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution(HER)catalysts are still confusing to ***,we report a series of A-site ordered quadruple perovskite ruthenium-based electrocatalysts ACu_(3)Ru_(4)O_(12)(A=Na,Ca,Nd,and La),with the target sample SrCu_(3)Ru_(4)O_(12)exhibiting a very low overpotential(46 mV@10 mA·cm^(-2))and excellent catalytic stability with little decays after 48-h durability *** tuning A-site cations can change the average valence state of Cu and Ru,thus the plot of HER activity versus the average Ru valence number shows a volcano-type *** functional theory indicates that the Ru 4d orbitals of SrCu3Ru4O12possesses the most suitable d-band center position among the five samples,which might be the key parameter to determine the catalytic *** work provides further insight into the discovering advanced,efficient hydrogen evolution catalysts through designing precise descriptor.

关键词： Ru-based electrocatalyst density functional theory descriptor quadruple perovskites hydrogen evolution reaction

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