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

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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

Spherical Bi_(2)O_(3)/ATO catalyst with N_(2)pre-reduction electrocatalytic reduction of CO_(2)to formic acid

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Journal of Environmental sciences 2024年第6期140卷 331-340页

作者： Junying Yi Yuli Chen Dongze Lai Bihong Lv Xiaomin Wu Guohua Jing Department of Environmental science&engineering College of Chemical EngineeringHuaqiao UniversityXiamenFujian 361021China

To achieve carbon neutrality,the Chinese government needs to gain a comprehensive understanding of the sources and drivers of greenhouse gas(GHG)emissions,particularly at the county *** County in eastern China is a typical example of an industrial transformation from quarrying to a low-carbon *** study analyzed the decoupling types and structural characteristics of GHG emissions and the driving factors of carbon dioxide(CO_(2))emissions in the Anji from 2006 to 2019,and explored the differences between countylevel and provincial-level or city-level *** was observed that energy-related activities are the main source of GHG emissions in Anji and that economic development is the driving factor behind the increasing CO_(2)***,industrial transformation and upgradation coupled with the alternative use of clean energy limit the growth of GHG *** study details the GHG emissions of county during the industrial transformation stage and provides corresponding policy recommendations for county governments.

关键词： N_(2)prereduction CO_(2)electroreduction Bi_(2)O_(3)/ATO catalyst Formate

A projected Newton algorithm based on chemically allowed interval for chemical equilibrium computations

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Frontiers of Chemical science and engineering 2024年第3期18卷 25-37页

作者： Hongbin Lu Shaohui Tao Xiaoyan Sun Li Xia Shuguang Xiang Institute of Process Systems engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao266042China

The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson *** this algorithm is known for its quadratic convergence near the solution,it is less effective far from the solution,especially for ill-conditioned *** such cases,the algorithm may fail to converge or require excessive *** address these limitations,a projected Newton method is introduced to incorporate the concept of *** method constrains the Newton step by utilizing a chemically allowed interval that generates feasible descending ***,we utilize the positive continuous fraction method as a preconditioning technique,providing reliable initial values for solving the *** numerical results are compared with those derived using the regular Newton-Raphson method,the Newton-Raphson method based on chemically allowed interval updating rules,and the bounded variable least squares method in six different test *** numerical results highlight the robustness and efficacy of the proposed algorithm.

关键词： chemical equilibrium reactive transport modeling numerical methods projected Newton method

Japanese Sign Language Recognition by Combining Joint Skeleton-Based Handcrafted and Pixel-Based Deep Learning Features with Machine Learning Classification

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Computer Modeling in engineering & sciences 2024年第6期139卷 2605-2625页

作者： Jungpil Shin Md.Al Mehedi Hasan Abu Saleh Musa Miah Kota Suzuki Koki Hirooka School of Computer science and engineering The University of AizuAizuwakamatsu965-8580Japan Department of Computer science&engineering Rajshahi University of Engineering&TechnologyRajshahi6204Bangladesh

Sign language recognition is vital for enhancing communication accessibility among the Deaf and hard-of-hearing *** Japan,approximately 360,000 individualswith hearing and speech disabilities rely on Japanese Sign Language(JSL)for ***,existing JSL recognition systems have faced significant performance limitations due to inherent *** response to these challenges,we present a novel JSL recognition system that employs a strategic fusion approach,combining joint skeleton-based handcrafted features and pixel-based deep learning *** system incorporates two distinct streams:the first stream extracts crucial handcrafted features,emphasizing the capture of hand and body movements within JSL ***,a deep learning-based transfer learning stream captures hierarchical representations of JSL gestures in the second ***,we concatenated the critical information of the first stream and the hierarchy of the second stream features to produce the multiple levels of the fusion features,aiming to create a comprehensive representation of the JSL *** reducing the dimensionality of the feature,a feature selection approach and a kernel-based support vector machine(SVM)were used for the *** assess the effectiveness of our approach,we conducted extensive experiments on our Lab JSL dataset and a publicly available Arabic sign language(ArSL)*** results unequivocally demonstrate that our fusion approach significantly enhances JSL recognition accuracy and robustness compared to individual feature sets or traditional recognition methods.

关键词： Japanese Sign Language(JSL) hand gesture recognition geometric feature distance feature angle feature GoogleNet

Weakly Polarized Organic Cation-Modified Hydrated Vanadium Oxides for High-Energy Efficiency Aqueous Zinc-Ion Batteries

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Nano-Micro Letters 2024年第7期16卷 169-186页

作者： Xiaoxiao Jia Chaofeng Liu Zhi Wang Di Huang Guozhong Cao Department of Materials science and engineering University of WashingtonSeattleWA 98195USA School of Materials science and engineering Tongji UniversityShanghai 201804People’s Republic of China

Vanadium oxides,par-ticularly hydrated forms like V_(2)O_(5)·nH_(2)O(VOH),stand out as promising cathode candidates for aqueous zinc ion batteries due to their adjustable layered structure,unique electronic characteristics,and high theoretical ***,challenges such as vanadium dissolution,sluggish Zn^(2+)diffusion kinetics,and low operating voltage still hinder their direct *** this study,we present a novel vanadium oxide([C_(6)H_(6)N(CH_(3))_(3)]_(1.08)V_(8)O_(20)·0.06H_(2)O,TMPA-VOH),developed by pre-inserting trimethylphenylammonium(TMPA+)cations into *** incorporation of weakly polarized organic cations capitalizes on both ionic pre-intercalation and molecular pre-intercalation effects,resulting in a phase and morphology transition,an expansion of the interlayer distance,extrusion of weakly bonded interlayer water,and a substantial increase in V^(4+)*** modifications synergistically reduce the electrostatic interactions between Zn^(2+)and the V-O lattice,enhancing structural stability and reaction kinetics during *** a result,TMPA-VOH achieves an elevated open circuit voltage and operation voltage,exhibits a large specific capacity(451 mAh g^(-1)at 0.1 A g^(-1))coupled with high energy efficiency(89%),the significantly-reduced battery polarization,and outstanding rate capability and cycling *** concept introduced in this study holds great promise for the development of high-performance oxide-based energy storage materials.

关键词： Zinc-ion battery Vanadium oxide V_(2)O_(5)·nH_(2)O Pre-intercalation Interlayer engineering

Phase equilibrium data prediction and process optimizationin butadiene extraction process

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Chinese Journal of Chemical engineering 2024年第7期71卷 1-12页

作者： Baowei Niu Yanjie Yi Yuwen Wei Fuzhen Zhang Lili Wang Li Xia Xiaoyan Sun Shuguang Xiang Institute of Process System engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China

In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by *** accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium *** results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing ***-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS *** predicted phase equilibrium data were checked for *** NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium *** device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction *** simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2%compared to that using the commercial simulation software,Aspen Plus and its *** average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and *** best phase equilibrium data and thermodynamic model parameters for butadiene extraction are *** improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.

关键词： Butadiene extraction Phase equilibrium data Prediction methods Thermodynamic modeling Process simulation

Rapid Phase Ambiguity Elimination Methods for DOA Estimator via Hybrid Massive MIMO Receive Array

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Chinese Journal of Electronics 2024年第1期33卷 175-184页

作者： Xichao ZHAN Zhongwen SUN Feng SHU Yiwen CHEN Xin CHENG Yuanyuan WU Qi ZHANG Yifan LI Peng ZHANG School of Information and Communication engineering Hainan University School of Electronic and Optical engineering Nanjing University of Science and Technology

For a sub-connected hybrid multiple-input multiple-output(MIMO) receiver with K subarrays and N antennas, there exists a challenging problem of how to rapidly remove phase ambiguity in only single time-slot. A direction of arrival(DOA) estimator of maximizing received power(Max-RP) is proposed to find the maximum value of K-subarray output powers, where each subarray is in charge of one sector, and the center angle of the sector corresponding to the maximum output is the estimated true DOA. To make an enhancement on precision, Max-RP plus quadratic interpolation(Max-RP-QI) method is designed. In the proposed Max-RP-QI, a quadratic interpolation scheme is adopted to interpolate the three DOA values corresponding to the largest three receive powers of *** achieve the Cramer Rao lower bound, a Root-MUSIC plus Max-RP-QI scheme is developed. Simulation results show that the proposed three methods eliminate the phase ambiguity during one time-slot and also show low computational complexities. The proposed Root-MUSIC plus Max-RP-QI scheme can reach the Cramer Rao lower bound,and the proposed Max-RP and Max-RP-QI are still some performance losses 2–4 d B compared to the Cramer Rao lower bound.

关键词： Phased arrays Interpolation Wireless sensor networks Direction-of-arrival estimation Simulation Receiving antennas Massive MIMO

A porous Eu-PTA/Tb-SSA/ZrO_(2)/ZnZrO_(3) light color adjustable phosphor:Luminescent property and application of warm white LED

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Journal of Rare Earths 2024年第8期42卷 1421-1428,I0001页

作者： Yunxiao Ma Chao Linghu Ming Yang Hui Yu Xiangting Dong Long Xia School of Chemistry and Environmental engineering Changchun University of Science and TechnologyChangchun130022China School of Materials science and engineering Harbin Institute of Technology(Weihai)Weihai264209China

Light emitting diode(LED) is the fourth generation lighting source,but it has some shortcomings such as complex chip packaging process and the unbalanced light color of phosphor in long-time *** this study,a kind of Eu-terephthalic acid/Tb-sulfosalicylate/ZrO_(2)/ZnZrO_(3)(Eu-PTA/Tb-SSA/ZrO_(2)/ZnZrO_(3))phosphor with warm white light emission properties was prepared,and the warm white light LED(wWLEDs) was successfully prepared by encapsulating Eu-PTA/Tb-SSA/ZrO_(2)/ZnZrO_(3) phosphors together with 270 nm *** ZrO_(2)/ZnZrO_(3),Tb-SSA/ZrO_(2)/ZnZrO_(3) and Eu-PTA/ZrO_(2)/ZnZrO_(3) samples show blue emission,green emission and red emission under deep ultraviolet(UV,270 nm) excitation,*** Tb-SSA and Eu-PTA are co-doped into ZrO_(2)/ZnZrO_(3) matrix with blue emission to achieve the warm white light emission,and the light color can be adjusted by controlling the doping amount of Eu^(3+)-and Tb^(3+).Through the excitation method of single-component phosphor by the single chip,the complex chip packaging process of w-LED can be *** doping rare earth organic complexes into porous ZrO_(2)/ZnZrO_(3) matrix,the problems of the light color unbalanced of phosphor and the low luminescence intensity of rare earth doped metal oxides composites can be solved.

关键词： Eu-PTA/Tb-SSA/ZrO_(2)/ZnZrO_(3) Luminescence material Light color adjustable phosphor Warm white emission W-WLEDs Rare earths

Zonal activation of molecular carbon dioxide and hydrogen over dual sites Ni-Co-MgO catalyst for CO_(2) methanation:Synergistic catalysis of Ni and Co species

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Journal of Energy Chemistry 2024年第4期91卷 213-225页

作者： Zonglin Li Jianjun Chen Yu Xie Junjie Wen Huiling Weng Mingxue Wang Jingyi Zhang Jinyan Cao Guocai Tian Qiulin Zhang Ping Ning Faculty of Environmental science and engineering Kunming University of Science and TechnologyKunming 650500YunnanChina National-Regional engineering Center for Recovery of Waste Gases from Metallurgical and Chemical Industries Kunming University of Science and TechnologyKunming 650500YunnanChina Faculty of Metallurgical and Energy engineering Kunming University of Science and TechnologyKunming 650093YunnanChina

An in-depth mechanism in zonal activation of CO_(2)and H2molecular over dual-active sites has not been revealed ***,Ni-Co-MgO was rationally constructed to elucidate the CO_(2)methanation *** abundant surface nickel and cobalt components as active sites led to strong Ni-Co interaction with charge transfer from nickel to ***,electron-enriched Coδ-species participated in efficient chemisorption and activation of CO_(2)to generate monodentate ***,plentiful available Ni0sites facilitated H2dissociation,thus CO_(2)and H2were smoothly activated at zones of Coδ-species and Ni0,*** in situ DRIFTS,quasi situ XPS,TPSR,and DFT calculations substantiated a new formate evolution mechanism via monodentate carbonate instead of traditional bidentate carbonate based on synergistic catalysis of Coδ-species and *** zonal activation of CO_(2)and H2by tuning electron behaviors of double-center catalysts can boost heterogeneous catalytic hydrogenation performance.

关键词： Zonal activation CO_(2) methanation Dual active sites Synergistic effect