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Directly predicting N_(2) electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

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Journal of Energy Chemistry 2024年第10期97卷 139-148,I0004页

作者： Yaqin Zhang Yuhang Wang Ninggui Ma Jun fan Department of Materials Science and Engineering City University of Hong KongHong Kong 999077China Center for Advanced Nuclear Safety and Sustainable Development City University of Hong KongHong Kong 9077China Department of Mechanical Engineering City University of Hong KongHong Kong 999077China

Electrocatalytic nitrogen reduction to ammonia has garnered significant attention with the blooming of single-atom catalysts(SACs),showcasing their potential for sustainable and energy-efficient ammonia ***,cost-effectively designing and screening efficient electrocatalysts remains a *** this study,we have successfully established interpretable machine learning(ML)models to evaluate the catalytic activity of SACs by directly and accurately predicting reaction Gibbs free *** models were trained using non-density functional theory(DFT)calculated features from a dataset comprising 90 graphene-supported *** results underscore the superior prediction accuracy of the gradient boosting regression(GBR)model for bothΔg(N_(2)→NNH)andΔG(NH_(2)→NH_(3)),boasting coefficient of determination(R^(2))score of 0.972 and 0.984,along with root mean square error(RMSE)of 0.051 and 0.085 eV,***,feature importance analysis elucidates that the high accuracy of GBR model stems from its adept capture of characteristics pertinent to the active center and coordination environment,unveilling the significance of elementary descriptors,with the colvalent radius playing a dominant ***,Shapley additive explanations(SHAP)analysis provides global and local interpretation of the working mechanism of the GBR *** analysis identifies that a pyrrole-type coordination(flag=0),d-orbitals with a moderate occupation(N_(d)=5),and a moderate difference in covalent radius(r_(TM-ave)near 140 pm)are conducive to achieving high ***,we extend the prediction of activity to more catalysts without additional DFT calculations,validating the reliability of our feature engineering,model training,and design *** findings not only highlight new opportunity for accelerating catalyst design using non-DFT calculated features,but also shed light on the working mechanism of"black box"ML ***,the model provides valuable g

关键词： Nitrogen reduction Single-atom catalyst Interpretable machine learning Graphene Non-DFT features

CF-DAN: Facial-expression recognition based on cross-fusion dual-attention network

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Computational Visual Media 2024年第3期10卷 593-608页

作者： fan Zhang Gongguan Chen Hua Wang Caiming Zhang Shandong Technology and Business University Shandong 264005China School of Information and Electrical Engineering Ludong UniversityYantai 264025China Shangdong University Shandong 250100China

Recently, facial-expression recognition (FER)has primarily focused on images in the wild, includingfactors such as face occlusion and image blurring, ratherthan laboratory images. Complex field environmentshave introduced new challenges to FER. To addressthese challenges, this study proposes a cross-fusion dualattention network. The network comprises three parts:(1) a cross-fusion grouped dual-attention mechanism torefine local features and obtain global information;(2) aproposed C2 activation function construction method,which is a piecewise cubic polynomial with threedegrees of freedom, requiring less computation withimproved ﬂexibility and recognition abilities, whichcan better address slow running speeds and neuroninactivation problems;and (3) a closed-loop operationbetween the self-attention distillation process andresidual connections to suppress redundant informationand improve the generalization ability of the *** recognition accuracies on the RAF-DB, FERPlus,and AffectNet datasets were 92.78%, 92.02%, and63.58%, respectively. Experiments show that this modelcan provide more effective solutions for FER tasks.

关键词： facial-expression recognition(FER) cubic polynomial activation function dualattention mechanism interactive learning self-attention distillation

Mitigating methane emissions:Domestic and joint efforts by the United States and China

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Environmental Science and Ecotechnology 2024年第4期20卷 2-5页

作者： fan Dai Yi Wang California-China Climate Institute The University of CaliforniaBerkeleyUSA Institutes of Science and Development Chinese Academy of SciencesBeijingChina University of Chinese Academy of Sciences BeijingChina

During the Glasgow climate conference,the United States(U.S.)and China jointly committed to reduce methane emissions as a prioritized area of their bilateral cooperation in addressing climate change in the *** methane's strongwarming effect,which is over 80 times more potent than carbon dioxide in the first 20 years after release,reducing methane emissions is crucial to slowing down climate change in the near future[1].1 The significance of this joint commitment was reiterated in the recent U.S.-China Sunnylands Statement on Climate Cooperation,emphasizing the urgency and importance of reducing methane emissions both within each country's borders and through collaborative efforts.

关键词： methane dioxide iterated

Energy-Function Based Pilot Protection Scheme for Hybrid UHVDC Transmission Applying Improved Hausdorff Distance

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CSEE Journal of Power and Energy Systems 2024年第3期10卷 891-902页

作者： Zijiang Wang Youping fan Ben Shang Yinbiao Shu School of Electrical Engineering and Automation Wuhan UniversityWuhan 430072China Institute of Next Generation Power Systems&International Standards Wuhan UniversityWuhan 430072China CSEE IEEE

A hybrid UHVDC transmission system applying LCC as the rectifier and MMC as the inverter combines the advantages of both converter types,which makes this protection scheme more complicated.A new pilot protection scheme for a three-terminal hybrid DC transmission system applying energy functions is *** energy function for LCC is applied to MMC to derive the energy level of the hybrid ***,an improved Hausdorff distance(IHD)algorithm is proposed to detect the difference in energy levels between the normal and fault *** abrupt change in energy level is characterized by IHD change *** points at which the IHD change rate exceeds the threshold at converter stations are applied to determine the fault line and to estimate the fault *** proposed protection scheme is then verified by a simulation model of the Wudongde±800 kV three-terminal hybrid UHVDC transmission *** appropriate sampling frequency is selected for a real-time calculation,and the threshold is selected considering the effect of *** show the proposed scheme can identify and trip fault lines quickly and effectively,even for a 600Ωgrounding *** waveshape similarity algorithms are compared and *** with existing protection schemes,the proposed scheme transmits less data to improve communication speed and reliability.

关键词： Energy function Hausdorff distance pilot protection UHVDC transmission

The genomes of seven economic Caesalpinioideae trees provide insights into polyploidization history and secondary metabolite biosynthesis

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Plant Communications 2024年第9期5卷 136-151页

作者： Rong Chen Sihan Meng Anqi Wang fan Jiang Lihua Yuan Lihong Lei Hengchao Wang Wei fan College of Agronomy Qingdao Agricultural UniversityQingdao 266109China Guangdong Laboratory for Lingnan Modern Agriculture(Shenzhen Branch) Genome Analysis Laboratory of the Ministry of Agriculture and Rural AffairsAgricultural Genomics Institute at ShenzhenChinese Academy of Agricultural SciencesShenzhenGuangdong 518120China State Key Laboratory of Crop Stress Adaptation and Improvement School of Life SciencesHenan UniversityKaifeng 475004China

The Caesalpinioideae subfamily contains many well-known trees that are important for economic sustainability and human health,but a lack of genomic resources has hindered their breeding and ***,we present chromosome-level reference genomes for the two food and industrial trees Gleditsia sinensis(921 Mb)and Biancaea sappan(872 Mb),the three shade and ornamental trees Albizia julibrissin(705 Mb),Delonix regia(580 Mb),and Acacia confusa(566 Mb),and the two pioneer and hedgerow trees Leucaena leucocephala(1338 Mb)and Mimosa bimucronata(641 Mb).Phylogenetic inference shows that the mimosoid clade has a much higher evolutionary rate than the other clades of *** comparison suggests that the fusion and breakage of an unstable chromosome are responsible for the difference in basic chromosome number(13 or 14)for *** an ancient whole-genome duplication(WGD)shared by all Caesalpinioideae species(CWGD,~72.0 million years ago[MYA]),there were two recent successive WGD events,LWGD-1(16.2-19.5 MYA)and LWGD-2(7.1-9.5 MYA),in ******,~40%gene loss and genome-size contraction have occurred during the diploidization process in *** investigate secondary metabolites,we identified all gene copies involved in mimosine metabolism in these species and found that the abundance of mimosine biosynthesis genes in *** largely explains its high mimosine *** also identified the set of all potential genes involved in triterpenoid saponin biosynthesis in ***,which is more complete than that based on previous transcriptome-derived *** results and genomic resources will facilitate biological studies of Caesalpinioideae and promote the utilization of valuable secondary metabolites.

关键词： Caesalpinioideae hybridization origin chromosome rearrangement mimosine biosynthesis genes triterpenoid saponins

Advancing neuroscience through real-time processing of big data:Transition from open-loop to closed-loop paradigms

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Zoological Research 2024年第3期45卷 518-519页

作者： Yu-fan Wang Jiu-Lin Du Institute of Neuroscience State Key Laboratory of NeuroscienceCenter for Excellence in Brain Science and Intelligence TechnologyChinese Academy of SciencesShanghai 200031China University of Chinese Academy of Sciences Beijing 100049China School of Life Science and Technology ShanghaiTech UniversityShanghai 200031China

The brain functions as a closed-loop system that continuously generates behavior in response to the external environment and adjusts actions based on the *** research methodologies in neuroscience,especially those employed in brain imaging experiments,have mainly adopted an open-loop paradigm(Grosenick et al.,2015).Functional neural circuits are analyzed offline and subsequently tested through manipulation of neuronal activities within specific regions or with genetic *** establishing a closed-loop research paradigm,functional ensembles can be detected and tested in real time with temporal *** functional ensembles,rather than brain regions or genetically labeled neural populations,serve as fundamental units of neural networks,offering valuable insights into the dissection of neural *** closed-loop research paradigm also enables the capture of high-dimensional activities of internal brain dynamics and precise elucidation of physiological processes such as learning,decision-making,and sleep.

关键词： neural loop Transition

Photocatalytic applications and modification methods of two-dimensional nanomaterials:a review

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Tungsten 2024年第1期6卷 77-113页

作者： fan Yang Ping Hu fan Yang Xing-Jiang Hua Bo Chen Lili Gao Kuai-She Wang School of Metallurgy Engineering Xi’an University of Architecture and TechnologyXi’an 710055China National and Local Joint Engineering Research Center for Functional Materials Processing Xi’an University of Architecture and TechnologyXi’an 710055China

Due to its unique electronic structure and special size effect,two-dimensional(2D)nanomaterials have shown great potential far beyond bulk materials in the field of *** to deeply explore the photocatalytic mechanism of 2D nanomaterials and design more efficient 2D semiconductor photocatalysts are research *** review provides a comprehensive introduction to typical 2D nanomaterials and discusses their current application status in the field of *** effects of material properties such as band structure,morphology,crystal face structure,crystal structure and surface defects on the photocatalytic process are *** main modification methods are highlighted,including doping,noble metal deposition,heterojunction,thickness adjustment,defect engineering,and dye sensitization in 2D material ***,the future development of 2D nanomaterials is *** is hoped that this paper can provide systematic and useful information for researchers engaged in the field of photocatalysis.

关键词： Photocatalysis Two-dimensional Nanomaterials Bandgap Modification strategy

Tumor microenvironment reprogramming by nanomedicine to enhance the effect of tumor immunotherapy

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Asian Journal of Pharmaceutical Sciences 2024年第2期19卷 1-37页

作者： Yu Huang Hui fan Huihui Ti School of Chinese Materia Medica Guangdong Pharmaceutical UniversityGuangzhou 510006China Guangdong Province Precise Medicine Big Date of Traditional Chinese Medicine Engineering Technology Research Center Guangdong Pharmaceutical UniversityGuangzhou 510006China School of Pharmacy Guangdong Pharmaceutical UniversityGuangzhou 510006China

With the rapid development of the fields of tumor biology and immunology, tumor immunotherapy has been used in clinical practice and has demonstrated significant therapeutic potential, particularly for treating tumors that do not respond to standard treatment options. Despite its advances, immunotherapy still has limitations, such as poor clinical response rates and differences in individual patient responses, largely because tumor tissues have strong immunosuppressive microenvironments. Many tumors have a tumor microenvironment (TME) that is characterized by hypoxia, low pH, and substantial numbers of immunosuppressive cells, and these are the main factors limiting the efficacy of antitumor immunotherapy. The TME is crucial to the occurrence, growth, and metastasis of tumors. Therefore, numerous studies have been devoted to improving the effects of immunotherapy by remodeling the TME. Effective regulation of the TME and reversal of immunosuppressive conditions are effective strategies for improving tumor immunotherapy. The use of multidrug combinations to improve the TME is an efficient way to enhance antitumor immune efficacy. However, the inability to effectively target drugs decreases therapeutic effects and causes toxic side effects. Nanodrug delivery carriers have the advantageous ability to enhance drug bioavailability and improve drug targeting. Importantly, they can also regulate the TME and deliver large or small therapeutic molecules to decrease the inhibitory effect of the TME on immune cells. Therefore, nanomedicine has great potential for reprogramming immunosuppressive microenvironments and represents a new immunotherapeutic strategy. Therefore, this article reviews strategies for improving the TME and summarizes research on synergistic nanomedicine approaches that enhance the efficacy of tumor immunotherapy.

关键词： Tumor immunotherapy Tumor micr oenvir onment Nanomedicine Tumor repr ogramming

SFC placement and dynamic resource allocation based on VNF performance-resource function and service requirement in cloud-edge environment

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Journal of Systems Engineering and Electronics 2024年第4期35卷 906-921页

作者： HAN Yingchao MENG Weixiao fan Wentao School of Electronics and Information Engineering Harbin Institute of TechnologyHarbin 150001China China Mobile(Suzhou)Software Technology Company Limited Suzhou 215000China

With the continuous development of network func-tions virtualization(NFV)and software-defined networking(SDN)technologies and the explosive growth of network traffic,the requirement for computing resources in the network has risen *** to the high cost of edge computing resources,coordinating the cloud and edge computing resources to improve the utilization efficiency of edge computing resources is still a considerable *** this paper,we focus on optimiz-ing the placement of network services in cloud-edge environ-ments to maximize the *** is first proved that,in cloud-edge environments,placing one service function chain(SFC)integrally in the cloud or at the edge can improve the utilization efficiency of edge *** a virtual network function(VNF)performance-resource(P-R)function is proposed to repre-sent the relationship between the VNF instance computing per-formance and the allocated computing *** select the SFCs that are most suitable to deploy at the edge,a VNF place-ment and resource allocation model is built to configure each VNF with its particular P-R ***,a heuristic recur-sive algorithm is designed called the recursive algorithm for max edge throughput(RMET)to solve the *** simula-tions on two scenarios,it is verified that RMET can improve the utilization efficiency of edge computing resources.

关键词： cloud-edge environment virtual network function(VNF)performance-resource(P-R)function edge resource allo-cation