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AI enhances drug discovery and development

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National Science Review 2024年第3期11卷 52-54页

作者： Fang Bai Shiliang li Honglin li Shanghai Institute for Advanced Immunochemical Studies and School of life Science and Technology ShanghaiTech University lingang Laboratory Innovation Center for AI and Drug Discovery East China Normal University

The advent of the third wave of artificial intelligence(AI) heralds a new era in drug discovery. AI-powered techniques can be characteristic of identifying features that are difficult for humans to interpret from big ...

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Deep learning for code generation: a survey

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Science China(Information Sciences) 2024年第9期67卷 5-40页

作者： Huangzhao ZHAng Kechi ZHAng Zhuo li Jia li Jia li Yongmin li Yunfei ZHAO Yuqi ZHU Fang liU Ge li Zhi JIN Key Lab of High Confidence Software Technologies (Peking University) Ministry of Education School of Computer Science Peking University School of Computer Science and Engineering Beihang University

In the past decade, thanks to the powerfulness of deep-learning techniques, we have witnessed a whole new era of automated code generation. To sort out developments, we have conducted a comprehensive review of solutions to deep learning-based code generation. In this survey, we generally formalize the pipeline and procedure of code generation and categorize existing solutions according to taxonomy from perspectives of architecture, model-agnostic enhancing strategy, metrics, and tasks. In addition, we outline the challenges faced by current dominant large models and list several plausible directions for future research. We hope that this survey may provide handy guidance to understanding, utilizing, and developing deep learning-based code-generation techniques for researchers and practitioners.

关键词： code generation automated software engineering deep learning large model artificial intelligence

Mathematical Analysis on a General Delayed HBV Model with Capsids and Two Infection Routes

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Acta Mathematicae Applicatae Sinica 2024年第2期40卷 508-525页

作者： li-li liU Hong-gang WAng Ya-zhi li Shanxi Key Laboratory of Mathematical Techniques and Big Data Analysis on Disease Control and Prevention Complex Systems Research CenterShanxi UniversityTaiyuan 030006China School of Mathematics and Statistics Qiannan Normal University for NationalitiesDuyun 558000China

Considering that HBV belongs to the DNA virus family and is hepatotropic,we model the HBV DNA-containing capsids as a *** this paper,a delayed HBV infection model is established,where the general incidence function and two infection routes including cell-virus infection and cell-cell infection are *** to some preliminaries,including well-posedness,basic reproduction number and existence of two equilibria,we obtain the threshold dynamics for the *** illustrate numerical simulations to verify the above theoretical results,and furthermore explore the impacts of intracellular delay and cell-cell infection on the global dynamics of the model.

关键词： delayed HBV model capsids general incidence function two infection routes global stability

Screening the optimal Co_(x)/CeO_(2)(110)(x=1–6)catalyst for methane activation in coalbed gas

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International Journal of Coal Science & Technology 2024年第3期11卷 256-271页

作者： li’nan Huang Danyang li Lei Jiang Zhiqiang li Dong Tian Kongzhai li Engineering Research Center of Metallurgical Energy Conservation and Emission Reduction Ministry of EducationKunming University of Science and TechnologyKunming650093China Faculty of Metallurgical and Energy Engineering Kunming University of Science and TechnologyKunming650093China State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization Kunming University of Science and TechnologyKunming650093China

The challenges posed by energy and environmental issues have forced mankind to explore and utilize unconventional energy *** is imperative to convert the abundant coalbed gas(CBG)into high value-added products,i.e.,selective and efficient conversion of methane from *** activation,known as the“holy grail”,poses a challenge to the design and development of *** structural complexity of the active metal on the carrier is of particular *** this work,we have studied the nucleation growth of small Co clusters(up to Co_(6))on the surface of CeO_(2)(110)using density functional theory,from which a stable loaded Co/CeO_(2)(110)structure was selected to investigate the methane activation *** the relatively small size of the selected Co clusters,the obtained Co_(x)/CeO_(2)(110)exhibits interesting *** optimized Co_(5)/CeO_(2)(110)structure was selected as the optimal structure to study the activation mechanism of methane due to its competitive electronic structure,adsorption energy and binding *** energy barriers for the stepwise dissociation of methane to form CH3^(*),CH2^(*),CH^(*),and C^(*)radical fragments are 0.44,0.55,0.31,and 1.20 eV,respectively,indicating that CH^(*)dissociative dehydrogenation is the rate-determining step for the system under investigation *** fundamental study of metal-support interactions based on Co growth on the CeO_(2)(110)surface contributes to the understanding of the essence of Co/CeO_(2) catalysts with promising catalytic *** provides theoretical guidance for better designing the optimal Co/CeO_(2) catalyst for tailored catalytic reactions.

关键词： Co cluster growth Ce-based catalysts Methane activation DFT

Large-area flexible organic photovoltaic modules

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Science China Chemistry 2024年第10期67卷 3189-3190页

作者： Yongfang li Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China Laboratory of Advanced Optoelectronic Materials Suzhou Key Laboratory of Novel Semiconductor-optoelectronics Materials and DevicesCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China

Organic solar cells(OSCs)have the advantages of light weight and excellent mechanical stability[1].The OSCs can be an ideal candidate as portable and wearable energy sources to power portable electronics,internet of things,***,power conversion efficiency(PCE)of the small-area OSCs have reached around 20%[2].This makes the community more confident about this technology moving into practical applications.

关键词： portable internet stability

Potential industrial applications of photo/electrocatalysis: Recent progress and future challenges

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Green Energy & Environment 2024年第5期9卷 859-876页

作者： Jinhao li Jing Ren Shaoquan li Guangchao li Molly Meng-Jung li Rengui li Young Soo Kang Xiaoxin Zou Yong Luo Bin liu Yufei Zhao State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical TechnologyBeijing100029China Quzhou Institute for Innovation in Resource Chemical Engineering Quzhou324000China State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing100029China Department of Applied Physics The Hong Kong Polytechnic UniversityHong Kong999077China State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian National Laboratory for Clean EnergyZhongshan Road 457Dalian116023China Environmental and Climate Technology Track of Korea Institute of Energy Korea Institute of Energy TechnologyNaju-siJeollanam do58217Republic of Korea State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of ChemistryJilin UniversityChangchun130012China

Nowadays,the rapid development of the social economy inevitably leads to global energy and environmental *** this reason,more and more scholars focus on the development of photocatalysis and/or electrocatalysis technology for the advantage in the sustainable production of high-value-added products,and the high efﬁciency in pollutants *** there is plenty of outstanding research has been put forward continuously,most of them focuses on catalysis performance and reaction mechanisms in laboratory *** industrial application of photo/electrocatalytic processes is still a challenge that needs to be overcome by social *** this regard,this review comprehensively summarized several explorations in theﬁeld of photo/electrocatalytic reduction towards potential industrial applications in recent *** attention is paid to the successful attempts and the current status of photo/electrocatalytic water splitting,carbon dioxide conversion,resource utilization from waste,etc.,by using advanced *** key problems and challenges of photo/electrocatalysis in future industrial practice are also discussed,and the possible development directions are also pointed out from the industry view.

关键词： Photocatalysis Electrocatalysis Industrial applications H2 economy

MULTIRATE TIME ITERATIVE SCHEME WITH MULTIPHYSICS FINITE ELEMENT METHOD FOR A NONliNEAR POROELASTICITY

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Journal of Computational Mathematics 2024年第2期42卷 597-616页

作者： Zhihao Ge Hairun li Tingting li School of Mathematics and Statistics Henan UniversityKaifengHenan 475004China

In this paper,a multirate time iterative scheme with multiphysics finite element method is proposed and analyzed for the nonlinear poroelasticity *** original problem is reformulated into a generalized nonlinear Stokes problem coupled with a diffusion problem of a pseudo pressure field by a new multiphysics approach.A multiphysics finite element method is adopted for the spatial discretization,and the generalized nonlinear Stokes problem is solved in a coarse time step and the diffusion problem is solved in a finer time *** proposed algorithm is a decoupled algorithm,which is easily implemented in computation and reduces greatly computation *** stability analysis and the convergence analysis for the multirate iterative scheme with multiphysics finite element method are *** numerical tests are shown to demonstrate and validate the analysis results.

关键词： Nonlinear poroelasticity model Multiphysics finite element method Multirate iterative scheme

Low-temperature graphitization of lignin via Co-assisted electrolysis in molten salt

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Green Energy & Environment 2024年第9期9卷 1449-1458页

作者： Shijie li Wei-li Song Xue Han Qingqing Cui Yan-li Zhu Shuqiang Jiao Institute of Advanced Structure Technology Beijing Institute of Technology State Key Laboratory of Advanced Metallurgy University of Science and Technology Beijing State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology

The ever-growing energy demand and environmental issues have stimulated the development of sustainable energy ***,an efficient and environmentally friendly electrochemical transformation technology was proposed to prepare highly graphitized carbon materials from an abundant natural resource-lignin （LG）.The preparation process mainly includes pyrolytic carbonization of raw LG material and electrochemical conversion of amorphous carbon ***,with the assistance of Co catalyst,the graphitization degree of the products was significantly improved,in which the mechanism was the removal of heteroatoms in LG and the rearrangement of carbon atoms into graphite ***,tunable microstructures （nanoflakes） under catalytic effects could also be observed by controlling the electrolytic *** with the products CN1 （without catalyst） and CN5 （with 10%catalyst）,the specific surface area are 158.957 and202.246 m2g-1,*** used as the electrode material for lithium-ion batteries,CN5 delivered a competitive specific capacity of～350 m Ah g-1（0.5 C） compared with commercial *** strategy proposed in this work provides an effective way to extract value-added graphite materials from lignin and can be extended to the graphitization conversion of any other amorphous carbon precursor materials.

关键词： lignin Graphitic carbon Electrochemical conversion lithium-ion batteries

Lung microbiome:new insights into the pathogenesis of respiratory diseases

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Signal Transduction and Targeted Therapy 2024年第2期9卷 652-678页

作者： Ruomeng li Jing li Xikun Zhou Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan UniversityChengdu 610041China State Key Laboratory of Oral Diseases National Clinical Research Center for Oral DiseasesChinese Academy of Medical Sciences Research Unit of Oral Carcinogenesis and ManagementWest China Hospital of StomatologySichuan UniversityChengduSichuan 610041China

The lungs were long thought to be sterile until technical advances uncovered the presence of the lung microbial *** microbiome of healthy lungs is mainly derived from the upper respiratory tract(URT)microbiome but also has its own characteristic *** selection mechanisms in the lung,including clearance by coughing,pulmonary macrophages,the oscillation of respiratory cilia,and bacterial inhibition by alveolar surfactant,keep the microbiome transient and mobile,which is different from the microbiome in other *** pulmonary bacteriome has been intensively studied recently,but relatively little research has focused on the mycobiome and *** up-to-date review retrospectively summarizes the lung microbiome’s history,composition,and *** focus on the interaction of the lung microbiome with the oropharynx and gut microbiome and emphasize the role it plays in the innate and adaptive immune *** importantly,we focus on multiple respiratory diseases,including asthma,chronic obstructive pulmonary disease(COPD),fibrosis,bronchiectasis,and *** impact of the lung microbiome on coronavirus disease 2019(COVID-19)and lung cancer has also been comprehensively ***,by summarizing the therapeutic potential of the lung microbiome in lung diseases and examining the shortcomings of the field,we propose an outlook of the direction of lung microbiome research.

关键词： respiratory diseases Lung