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Drug-Target Interactions Prediction Based on Signed Heterogeneous Graph Neural Networks

Chinese Journal of Electronics 2024年第1期33卷 231-244页

作者： Ming CHEN Yajian JIANG Xiujuan LEI Yi PAN Chunyan JI Wei JIANG College of Information science and engineering Hunan Normal University School of Computer science Shaanxi Normal University Faculty of Computer science and Control engineering Shenzhen Institute of Advanced TechnologyChinese Academy of Sciences Computer science Department BNU-HKBU United International College

Drug-target interactions(DTIs) prediction plays an important role in the process of drug *** computational methods treat it as a binary prediction problem, determining whether there are connections between drugs and targets while ignoring relational types information. Considering the positive or negative effects of DTIs will facilitate the study on comprehensive mechanisms of multiple drugs on a common target, in this work, we model DTIs on signed heterogeneous networks, through categorizing interaction patterns of DTIs and additionally extracting interactions within drug pairs and target protein pairs. We propose signed heterogeneous graph neural networks(SHGNNs), further put forward an end-to-end framework for signed DTIs prediction, called SHGNN-DTI,which not only adapts to signed bipartite networks, but also could naturally incorporate auxiliary information from drug-drug interactions(DDIs) and protein-protein interactions(PPIs). For the framework, we solve the message passing and aggregation problem on signed DTI networks, and consider different training modes on the whole networks consisting of DTIs, DDIs and PPIs. Experiments are conducted on two datasets extracted from Drug Bank and related databases, under different settings of initial inputs, embedding dimensions and training modes. The prediction results show excellent performance in terms of metric indicators, and the feasibility is further verified by the case study with two drugs on breast cancer.

关键词： Drugs Training Proteins Measurement Message passing Prediction methods Graph neural networks

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Effect of Frequency on Degradation in BOPP Films Under Repetitively Pulsed Voltage

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CSEE Journal of Power and Energy Systems 2024年第3期10卷 1280-1290页

作者： Chuansheng Zhang Yu Feng Fei Kong Bangdou Huang Cheng Zhang Tao Shao Beijing international S&T Cooperation Base for Plasma science and Energy Conversion Institute of Electrical EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese academy of sciences Beijing 100049China

Operating conditions of film capacitors are complex,and the problem of film insulation failure caused by repetitively pulsed voltage is becoming ever *** of the film under repetitively pulsed voltage cannot be accurately evaluated by the average breakdown electric *** this paper,the effects of pulsed electric field and pulse repetition frequency on the breakdown in biaxially oriented polypropylene(BOPP)films are *** phases of BOPP degradation are proposed based on the voltage amplitude,i.e.,maintenance(M),decline(D),and near-zero(N).Evolution of the BOPP film from degradation to breakdown at different frequencies is ***,transition of discharge mode and elemental composition of the film are *** results show continuous heat generation under repetitive microsecond pulses is the dominant factor for degradation of BOPP *** number of applied pulses and the repetitive stressing time decrease exponentially with increase of *** research can be contributed to the safe and reliable operation of capacitors.

关键词： Aging breakdown film capacitor polypropylene repetitive pulse

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Modeling of Leachate Propagation in a Municipal Solid Waste Landfill Foundation

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Fluid Dynamics & Materials Processing 2024年第6期20卷 1407-1424页

作者： Nadezhda Zubova Andrey Ivantsov Institute of Continuous media Mechanics of the Ural Branch Russian Academy of SciencePerm614013Russia

The study deals with the numerical modeling of leachate distribution in the porous medium located under a municipal solid waste disposal landfill(MSWLF).The considered three-layer system is based on geological data obtained from field *** simplicity,the problem is investigated by assuming a two-component ***,the heat produced by landfills due to biological and chemical processes and the thermal diffusion mechanism contributing to pollution transport are taken into *** numerical modeling of the propagation of leachate in the considered layered porous medium is implemented for parameters corresponding to natural soil and for the case where disruption of the porous medium structure is due to cracks formation or *** latter is accompanied by an increase in rock *** this case,the emergence of multi-vortex flow in the layer of high permeability is observed to substantially influence the bottom layers and cause intensification of the leachate *** effects should be taken into account when estimating the parameters and properties of materials required for the construction of solid waste disposal facilities.

关键词： Three-layer porous medium binary mixture diffusion thermal diffusion

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Layer Hall effect induced by hidden Berry curvature in antiferromagnetic insulators

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National science Review 2024年第2期11卷 15-23页

作者： Rui Chen Hai-Peng Sun Mingqiang Gu Chun-Bo Hua Qihang Liu Hai-Zhou Lu X.C.Xie Shenzhen Institute for Quantum science and engineering and Department of Physics Southern University of Science and Technology(SUSTech) international Quantum academy Institute for Theoretical Physics and Astrophysics University of Würzburg School of Electronic and Information engineering Hubei University of Science and Technology Guangdong Provincial Key Laboratory of Computational science and Material Design Southern University of Science and Technology Shenzhen Key Laboratory of Quantum science and engineering international Center for Quantum Materials School of PhysicsPeking University Collaborative Innovation Center of Quantum Matter CAS Center for Excellence in Topological Quantum Computation University of Chinese Academy of Sciences

The layer Hall effect describes electrons spontaneously deflected to opposite sides at different layers, which has been experimentally reported in the MnBi2Te4thin films under perpendicular electric fields. Here, we reveal a universal origin of the layer Hall effect in terms of the so-called hidden Berry curvature, as well as material design principles. Hence, it gives rise to zero Berry curvature in momentum space but non-zero layer-locked hidden Berry curvature in real space. We show that, compared to that of a trivial insulator, the layer Hall effect is significantly enhanced in antiferromagnetic topological insulators. Our universal picture provides a paradigm for revealing the hidden physics as a result of the interplay between the global and local symmetries, and can be generalized in various scenarios.

关键词： layerHall effect hidden Berry curvature antiferromagnetic insulator axion insulator, quantum transport

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Frequency-comb-linearized, widely tunable lasers for coherent ranging

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Photonics Research 2024年第4期12卷 663-681页

作者： BAOQI SHI YI-HAN LUO WEI SUN YUE HU JINBAO LONG XUE BAI ANTING WANG JUNQIU LIU Department of Optics and Optical engineering University of Science and Technology of ChinaHefei 230026China international Quantum academy Shenzhen 518048China Shenzhen Institute for Quantum science and engineering Southern University of Science and TechnologyShenzhen 518055China Hefei National Laboratory University of Science and Technology of ChinaHefei 230088China

Tunable lasers,with the ability to continuously vary their emission wavelengths,have found widespread applications across various fields such as biomedical imaging,coherent ranging,optical communications,and *** these applications,a wide chirp range is advantageous for large spectral coverage and high frequency ***,the frequency accuracy and precision also depend critically on the chirp linearity of the *** extensive efforts have been made on the development of many kinds of frequency-agile,widely tunable,narrow-linewidth lasers,wideband yet precise methods to characterize and linearize laser chirp dynamics are also *** we present an approach to characterize laser chirp dynamics using an optical frequency *** instantaneous laser frequency is tracked over terahertz bandwidth at 1 MHz *** this approach we calibrate the chirp performance of 12 tunable lasers from Toptica,Santec,New Focus,EXFO,and NKT that are commonly used in fiber optics and integrated *** addition,with acquired knowledge of laser chirp dynamics,we demonstrate a simple frequency-linearization scheme that enables coherent ranging without any optical or electronic linearization *** approach not only presents novel wideband,highresolution laser spectroscopy,but is also critical for sensing applications with ever-increasing requirements on performance.

关键词： tunable Focus coherent

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Can the late dark energy parameterization reconcile the Hubble tension?

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Chinese Physics C 2024年第7期48卷 244-252页

作者：张明建陈丽杨茂友王俊美 international School for Optoelectronic engineering Qilu University of Technology(Shandong Academy of Sciences)Jinan 250353China

In this study,we constructed ten dark energy models to test whether they can reconcile the Hubble tension and how much it is affected by *** establish a fair test,the models are diverse,encompassing fractional,logarithmic,exponential,and inverse exponential forms as well as several non-parameterized *** dataset we used includes the NPIPE pipeline of cosmic microwave background(CMB)power-spectrum data from Planck2020,Pantheon+samples from Supernovae Type la,and baryon acoustic *** MCMC calculations imply dark energy transferring from w-1 for the four parameterized dark energy ***,these models cannot adequately reconcile the Hubble ***,we found that phantom-like dark energy with w<-1 can achieve the greatest reduction in the Hubble tension to ***,AIC analysis indicates that this alleviation is at the cost of high *** also investigated the effect of constructions on the derivative of the equation of state dw/da,cosmic density parameter,CMB power spectrum C^(TT),and mater spectra P(k).We also found that the Hubble tension may be related to the reionization process.

关键词： dark energy Hubble tension CMB

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深度学习分子动力学模拟助力无铅（K,Na）NbO3铁电材料相变及纳米畴结构研究（英文）

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science China Materials 2024年第9期67卷 3029-3038页

作者：张旭李蓓邹冀刘韩星徐贲刘凯 School of Materials science and engineering Research Center for Materials Genome EngineeringWuhan University of Technology State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology international School of Materials science and engineering Wuhan University of Technology Graduate School China Academy of Engineering Physics

通过多态结构和畴动力学调控,无铅KxNa1-xNbO3（KNN）可拥有优异的铁电和压电性能,并因此获得持续关注.尽管通过组分、相和畴结构等测量可以优化KNN的铁电性能,然而,该体系铁电性能的原子尺度机理仍是一个亟待解决的问题.本文通过训练... 详细信息

通过多态结构和畴动力学调控,无铅KxNa1-xNbO3（KNN）可拥有优异的铁电和压电性能,并因此获得持续关注.尽管通过组分、相和畴结构等测量可以优化KNN的铁电性能,然而,该体系铁电性能的原子尺度机理仍是一个亟待解决的问题.本文通过训练具有从头算精度的深度学习势（DP）,对不同K/Na比例（x=0.25～1.0）的KNN展开了分子动力学模拟研究.DP模型在描述不同相结构下的KNbO3和K0.5Na0.5NbO3的状态方程、弹性常数和声子色散关系等特性上表现出极高的准确性,证实了DP模型的适用性和可扩展性.分子动力学模拟的结果表明,KNN （x=0.25～1.0）的顺电-铁电相变主要受到有序-无序效应的驱动;而位移效应在随后的铁电相变中占主导地位.特别地,随着Na含量的增加,K/Na离子半径差异会引起明显的氧八面体畸变,导致90°畴壁形成更加困难.可以预见的是,基于DP的原子模拟有助于为储能和换能材料的复杂结构、热力学和铁电特性的探索提供一个准确和高效的计算模拟解决方案.

关键词： KNN molecular dynamics deep potential phase transitions domain dynamics

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Assessment of groundwater suitability for different activities in Toshka district,south Egypt

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Journal of Groundwater science and engineering 2024年第1期12卷 34-48页

作者： Marwa M Aly Shymaa AK Fayad Ahmed MI Abd Elhamid Faculty of engineering Mataria Helwan UniversityCairo 11718Egypt Division of engineering International Academy for Engineering and Media Science(IAEMS)6th of October City 15515Egypt Hydraulics Research Institute National Water Research CenterMWRICairo 13621Egypt

Globally,groundwater has globally emerged as a crucial freshwater source for domestic,irrigation,and industrial *** evaluation of groundwater quality in the Toshka region is imperative to ensure its suitability for the extensive agricultural and industrial activities underway in this promising,groundwater-dependent development *** is particularly significant as Egypt increasingly relies on groundwater reserves to address freshwater deficits and to implement mega-development projects in barren *** this study,fifty-two samples were collected from the recently drilled wells tapping into the Nubian Sandstone Aquifer(NSA)in the Toshka *** quality was assessed through hydrochemical analysis,Piper diagram,and various indicators such as Na%,SAR,RSC,KR,MH and *** hydrochemical analysis revealed improved groundwater quality characteristics,attributed to continuous recharge from Lake *** Piper diagram categorised most of the water samples as"secondary salinity"water *** all wells proved suitable for irrigation with only two wells unsuitable based on MH values and six wells based on KR *** Total Hardness(TH)values,all samples were classified as"Soft",indicating their suitability for domestic and industrial *** Quality Index(WQI)results concluded that all samples met WHO and FAO guidelines for drinking and irrigation,*** distribution maps,constructed using GIS,facilitate the interpretation of the *** monitoring of quality parameters is essential to detect any deviation from permissible limits.

关键词： Nubian Sandstone Aquifer Water Quality Assessment Hydro-chemical Analysis Irrigation Quality Indicators Domestic Use Water Quality Index

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Current-Induced Magnetization Switching Behavior in Perpendicular Magnetized L1_(0)-MnAl/B2-CoGa Bilayer

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Chinese Physics Letters 2024年第5期41卷 138-143页

作者：孙宏利韩荣坤秦红蕊赵旭鹏谢志成魏大海赵建华 State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Center of Materials science and Optoelectronics engineering University of Chinese Academy of SciencesBeijing 100190China international School of Microelectronics Dongguan University of TechnologyDongguan 523808China

Rare-earth-free Mn-based binary alloy L1_(0)-MnAl with bulk perpendicular magnetic anisotropy(PMA) holds promise for high-performance magnetic random access memory(MRAM) devices driven by spin-orbit torque(SOT). However, the lattice-mismatch issue makes it challenging to place conventional spin current sources, such as heavy metals, between L1_(0)-MnAl layers and substrates. In this work, we propose a solution by using the B2-CoGa alloy as the spin current source. The lattice-matching enables high-quality epitaxial growth of 2-nm-thick L1_(0)-MnAl on B2-CoGa, and the L1_(0)-MnAl exhibits a large PMA constant of 1.04 × 10^(6)J/m^(3). Subsequently, the considerable spin Hall effect in B2-CoGa enables the achievement of SOT-induced deterministic magnetization switching. Moreover, we quantitatively determine the SOT efficiency in the bilayer. Furthermore, we design an L1_(0)-MnAl/B2-CoGa/Co_(2)MnGa structure to achieve field-free magnetic switching. Our results provide valuable insights for achieving high-performance SOT-MRAM devices based on L1_(0)-MnAl alloy.

关键词： alloy enable holds

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Highly-efficient CoRuO_(x)nanocatalysts for acidic oxygen evolution:The merit of optimum ordering degree of carbon nanotube support

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Particuology 2024年第7期90卷 470-477页

作者： Wenwen Li Yanni Wang Zhenzhen Zhao Meiqi Liu Qing Liang Yuhua Liu Fuxi Liu Zhou Jiang Xu Zou Bingsen Zhang Wei Zhang Key Laboratory of Automobile Materials MOE School of Materials Science&EngineeringJilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsElectron Microscopy CenterInternational Center of Future ScienceJilin UniversityChangchun 130012China Shenyang National Laboratory for Materials science Institute of Metal ResearchChinese Academy of Sciences110016ShenyangChina

Hydrogen production from proton exchange membrane water electrolysis is constrained by the sluggish kinetics of the anodic oxygen evolution ***_(2)has attracted considerable attention due to its low reaction overpotential,but its inferior stability remains a major ***,a strategy is proposed to enhance the catalytic activity and stability of CoRuOx nanoparticles by doping Co and regulating the ordering degree of carbon nanotubes(CNTs)by air *** was found that the CoRuOx@CNTs-300 catalyst exhibited the best catalytic activity and stability when the annealing temperature was 300°*** the current density of 10 mA cm−2,the overpotential of this catalyst was only 201 mV,which was nearly 100 mV lower than that of commercial RuO_(2)(300 mV).Surprisingly,there was no significant increase in the overpotential when tested at a current density of 10 mA cm−2 for 50 *** density functional theory calculations indicate that the high activity of the catalyst is due to the electronic coupling of CoRuOx nanoparticles and CNTs,and that the introduction of Co and CNTs improves the electronic structure and solvation energies of the Ru in the active site,dramatically increasing the structural stability.

关键词： Electrocatalysis RuO_(2) CNTs Oxygen evolution reaction

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