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AI for organic and polymer synthesis

Science China Chemistry 2024年第8期67卷 2461-2496页

作者： Xin Hong Qi Yang Kuangbiao Liao Jianfeng Pei Mao Chen Fanyang Mo Hua Lu Wen-Bin zhang Haisen Zhou Jiaxiao Chen Lebin Su shuo-qing zhang Siyuan Liu Xu Huang Yi-Zhou Sun Yuxiang Wang Zexi zhang Zhunzhun Yu Sanzhong Luo Xue-Feng Fu Shu-Li You Center of Chemistry for Frontier Technologies Department of ChemistryZhejiang UniversityHangzhou 310027China Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing 100084China Guangzhou National Laboratory Guangzhou 510005China Center for Quantitative Biology Academy for Advanced Interdisciplinary StudiesPeking UniversityBeijing 100871China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200433China School of Materials Science and Engineering Peking UniversityBeijing 100871China Beijing National Laboratory for Molecular Sciences Center for Soft Matter Science and EngineeringKey Laboratory of Polymer Chemistry and Physics of Ministry of EducationCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China AI for Science(AI4S)-Preferred Program Shenzhen Graduate SchoolPeking UniversityShenzhen 518055China State Key Laboratory of Chemical Biology Shanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200032China Department of Chemical Sciences National Natural Science Foundation of ChinaBeijing 100085China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic problems in synthetic chemistry. These exciting advancements include the prediction of molecular property, multi-step retrosynthetic pathway planning, elucidation of the structure-performance relationship of single-step transformation, establishment of the quantitative linkage between polymer structures and their functions, design and optimization of polymerization process, prediction of the structure and sequence of biological macromolecules, as well as automated and intelligent synthesis platforms. Chemists can now explore synthetic chemistry with unprecedented precision and efficiency, creating novel reactions, catalysts, and polymer materials under the datadriven paradigm. Despite these thrilling developments, the field of artificial intelligence(AI) synthetic chemistry is still in its infancy, facing challenges and limitations in terms of data openness, model interpretability, as well as software and hardware support. This review aims to provide an overview of the current progress, key challenges, and future development suggestions in the interdisciplinary field between AI and synthetic chemistry. It is hoped that this overview will offer readers a comprehensive understanding of this emerging field, inspiring and promoting further scientific research and development.

关键词： organic synthesis polymer synthesis machine learning prediction chemical database automated synthesis

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Machine Learning Prediction of Structure-Performance Relationship in Organic Synthesis

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Chinese Journal of Chemistry 2022年第17期40卷 2106-2117页

作者： Li-Cheng Yang Lu-Jing Zhu shuo-qing zhang Xin Hong Center of Chemistry for Frontier Technologies Department of ChemistryState Key Laboratory of Clean Energy UtilizationZhejiang UniversityHangzhouZhejiang310027 China Beijing National Laboratory for Molecular Sciences Zhongguancun North First Street No.2Beijing100190 China Key Laboratory of Precise Synthesis of Functional Molecules of Zhejiang Province School of ScienceWestlake University18 Shilongshan RoadHangzhouZhejiang310024 China

Data-driven approach has emerged as a powerful strategy in the construction of structure-performance relationships in organic *** close the gap between mechanistic understanding and synthetic prediction,we have made efforts to implement mechanistic knowledge in machine learning modelling of organic transformation,as a way to achieve accurate predictions of reactivity,regio-and *** have constructed a comprehensive and balanced computational database for target radical transformations(arene C—H functionalization and HAT reaction),which laid the foundation for the reactivity and selectivity ***,we found that the combination of computational statistics and physical organic descriptors offers a practical solution to build machine learning structure-performance models for reactivity and *** allow machine learning modelling of stereoselectivity,a structured database of asymmetric hydrogenation of olefins was built,and we designed a chemical heuristics-based hierarchical learning approach to effectively use the big data in the early stage of catalysis *** studies reflect a tiny portion of the exciting developments of machine learning in organic *** synergy between mechanistic knowledge and machine learning will continue to generate a strong momentum to push the limit of reaction performance prediction in organic chemistry.

关键词： Reaction performance prediction Synthesis design Structure-activity relationships Synthetic database Radical reactions

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Energy-based Directional Pilot Protection for Distribution Networks with IBDGs Considering Unmeasured Load Switching

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CSEE Journal of Power and Energy Systems 2024年第1期10卷 139-150页

作者： Chenghan Zhou Guibin Zou shuo zhang Xuhui Wen Key Laboratory of Power System Intelligent Dispatch and Control of Ministry of Education Shandong UniversityJinan 250061China

Inverter-based distributed generations(IBDGs)are the main approach to utilizing clean energy in distribution networks(DNs).Compared with synchronous source,fault response of IBDG is very *** a result,in DNs with high penetration of IBDGs,legacy protection schemes will no longer be *** this paper,an energy-based directional pilot protection scheme suitabie for DNs with IBDGs is *** scheme considers the large range of phase angle caused by IBDG integration and uses improved energy polarity criterion to determine fault *** addition,magnitude of energy is used to distinguish between faults and load switching to overcome maloperation of directional pilot protection caused by internal unmeasured load *** proposed scheme first uses local measured information to determine fault direction sign and then exchanges the direction sign with the remote *** scheme does not require high-bandwidth communication and strict data synchronization,so it can be implemented at a low ***,simulation studies verify effectiveness of the proposed scheme.

关键词： Distribution network energy polarity inverterbased distributed generation pilot protection unmeasured load

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Synergically regulated silver species and surface oxygen on manganese oxide for promoted activity of formaldehyde oxidation

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Journal of Environmental Sciences 2024年第4期138卷 709-718页

作者： shuo Hu Jianghao zhang Xueyan Chen Xiaoxiao Qin Jinshui Yao Changbin zhang School of Materials Science&Engineering Qilu University of Technology(Shandong Academy of Sciences)Jinan 250353China State Key Joint Laboratory of Environment Simulation and Pollution Control Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China

Formaldehyde(HCHO)is a common indoor pollutant that is detrimental to human *** efficient removal has become an urgent demand to reduce the public health *** this work,Ag-MnO_(x)-based catalysts were prepared and activated under different atmosphere(i.e.,air,hydrogen(H_(2))and carbon monoxide(CO))for efficient oxidation of *** catalyst activated with CO(Ag/Mn-CO)displayed the highest activity among the tested samples with 90% conversion at 100℃ under a gas space velocity of 75,000 mL/(g_(cat)·hr).Complementary characterizations demonstrate that CO reduction treatment resulted in synergically regulated content of surface oxygen on support to adsorb/activate HCHO and size of Ag particle to dissociate oxygen to oxidize the adsorbed *** contrast,other catalysts lack for either abundant surface oxygen species or metallic silver with the appropriate particle size,so that the integrate activity is limited by one specific reaction *** study contributes to elucidating the mechanisms regulating the oxidation activity of Ag-based catalysts.

关键词： HCHO oxidation Ag-MnO_(x)-based catalyst Activation condition Synergic regulation Surface oxygen Oxidized Ag

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The Variation of Plankton Community Structure in Artificial Reef Area and Adjacent Waters in Haizhou Bay

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Journal of Ocean University of China 2024年第1期23卷 264-276页

作者： GAO Shike SHI Yixi LU Yanan zhang shuo College of Marine Sciences Shanghai Ocean UniversityShanghai 201306China Joint Laboratory for Monitoring and Conservation of Aquatic Living Resources in the Yangtze Estuary Shanghai 200000China

Plankton are an important component of marine protected areas(MPAs),and its communities would require much smaller interpatch distances to ensure connection among *** to the survey from MPAs dominated by artificial reefs and adjacent waters(estuary area(EA),aquaculture area(AA),artificial reef area(ARA),natural area(NA)and comprehensive effect area(CEA))in Haizhou Bay in spring and autumn,we analyzed phyto-zooplankton composition,abundance and biomass,and correlation with hydrologic variables to gain information about the forces that structure the *** results showed that the dominant zooplankton were copepods(spring,98.9%;autumn,94.2%),while the phytoplankton were mainly composed of Bacillariophyta(spring,61.8%;autumn,95.6%).The RDA results showed that temperature,salinity and depth highly associated with the distribution and composition of plankton species among the habitats than other factors in spring;temperature,Chla and DO had the strongest influence in *** zooplankton in the ARA and AA ecosystems basically contained the same species as those in other habitats,and each habitat also exhibited a relatively unique combination of plankton *** structures of the EA zooplankton in spring and the EA phytoplankton in both seasons were much different than other habitats,which may have been caused by factors such as currents and *** concluded that there exists similarity of the plankton community between artificial reef area and adjacent waters,whereas the EAs may be relatively independent ***,these interaction between plankton community should be considered when designing MPA networks,and ocean circulations should be considered more than the environmental factors.

关键词： zooplankton phytoplankton seasonal variation environmental factor artificial reef

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Quick-scanning X-ray absorption fine structure beamline at SSRF

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Nuclear Science and Techniques 2024年第6期35卷 1-13页

作者： Yu Chen Qian Gao Zheng Jiang Jiong Li shuo zhang Shanghai Synchrotron Radiation Facility Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201204China National Synchrotron Radiation Laboratory University of Science and Technology of ChinaHefei 230029China

The layout and characteristics of the hard X-ray spectroscopy beamline(BL11B)at the Shanghai synchrotron radiation facility are described ***11B is a bending-magnet beamline dedicated to conventional and millisecond-scale quick-scanning X-ray absorption fine *** is equipped with a cylindrical collimating mirror,a double-crystal monochromator comprising Si(111)and Si(311),a channel-cut quick-scanning Si(111)monochromator,a toroidal focusing mirror,and a high harmonics rejection *** can provide 5-30 keV of X-rays with a photon flux of~5×10^(11)photons/s and an energy resolution of~1.31×10^(-4)at 10 *** performance of the beamline can satisfy the demands of users in the fields of catalysis,materials,and environmental *** paper presents an overview of the beamline design and a detailed description of its performance and capabilities.

关键词： Bending magnet beamline X-ray absorption fine structure Quick-scanning XAFS In situ Synchrotron radiation

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Learning topological defects formation with neural networks in a quantum phase transition

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Communications in Theoretical Physics 2024年第5期76卷 68-76页

作者： Han-qing Shi Hai-qing zhang Center for Gravitational Physics Department of Space ScienceBeihang UniversityBeijing 100191China Peng Huanwu Collaborative Center for Research and Education Beihang UniversityBeijing 100191China

Neural networks possess formidable representational power,rendering them invaluable in solving complex quantum many-body *** they excel at analyzing static solutions,nonequilibrium processes,including critical dynamics during a quantum phase transition,pose a greater challenge for neural *** address this,we utilize neural networks and machine learning algorithms to investigate time evolutions,universal statistics,and correlations of topological defects in a one-dimensional transverse-field quantum Ising ***,our analysis involves computing the energy of the system during a quantum phase transition following a linear quench of the transverse magnetic field *** excitation energies satisfy a power-law relation to the quench rate,indicating a proportional relationship between the excitation energy and the kink ***,we establish a universal power-law relationship between the first three cumulants of the kink numbers and the quench rate,indicating a binomial distribution of the ***,the normalized kink-kink correlations are also investigated and it is found that the numerical values are consistent with the analytic formula.

关键词： neural networks machine learning transverse-field quantum Ising model kibble-zurek mechanism

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Efficacy and safety of Usights UC100 illuminated microcatheter in microcatheter-assisted trabeculotomy

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International Journal of Ophthalmology(English edition) 2024年第2期17卷 272-277页

作者： shuo Yu Ke Xu Chun zhang Department of Ophthalmology Peking University Third HospitalBeijing 100191China Beijing Key Laboratory of Restoration of Damaged Ocular Nerve Peking University Third HospitalBeijing 100191China

AIM:To evaluate the efficacy and safety of Usights UC100 illuminated microcatheter in microcatheter-assisted trabeculotomy(MAT).METHODS:Totally 10 eyes of 10 patients with primary open angle glaucoma(POAG)who underwent MAT facilitated by Usights UC100(5 eyes)or iTrack(5 eyes)were *** success of this surgery was defined as intraocular pressure(IOP)30%reduction,without oral glaucoma medications,or additional glaucoma ***:The mean pre-operative IOP was 25.38±10.22 mm Hg in the Usights UC100 group and 19.98±3.87 mm Hg in the iTrack *** was achieved in all eyes in both *** success rates for the Usights UC100 group and iTrack groups were in all and 4 eyes,*** microcatheters produced a statistically significant reduction in IOP,and eyes using Usights UC100 achieved a lower IOP than the iTrack group at 3mo followup(12.58±1.52 and 14.84±1.89 mm Hg,respectively),but no statistical significance was *** severe side effects were observed in either ***:MAT using Usights UC100 or iTrack both achieve significant pressure reduction in cases of POAG,and Usights UC100 is as safe as iTrack.

关键词： illuminated microcatheter microcatheterassisted trabeculotomy primary open angle glaucoma

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Effect of icosahedral phase formation on the stress corrosion cracking(SCC)behaviors of the as-cast Mg-8%Li(in wt.%)based alloys

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Journal of Magnesium and Alloys 2024年第1期12卷 225-236页

作者： shuo Wang Daokui Xu Dongliang Wang Zhiqiang zhang Baojie Wang Key Lab of Electromagnetic Processing of Materials Ministry of EducationNortheastern UniversityShenyang110819China Key Laboratory of Nuclear Materials and Safety Assessment Institute of Metal ResearchChinese Academy of SciencesShenyang110016China Engineering Research Center of Advanced Materials Preparing Technology Ministry of EducationNortheastern UniversityShenyang110819China School of Environmental and Chemical Engineering Shenyang Ligong UniversityShenyang110159China Binzhou Institute of Technology BinzhouShandong Province256606China Shandong Key Laboratory of Advanced Aluminium Materials and Technology BinzhouShandong Province256606China

Through exploring the stress corrosion cracking(SCC)behaviors of the as-cast Mg-8%Li and Mg-8%Li-6%Zn-1.2%Y alloys in a 0.1 M NaCl solution,it revealed that the SCC susceptibility index(I_(SCC))of the Mg-8%Li alloy was 47%,whilst the I_(SCC)of the Mg-8%Li-6%Zn-1.2%Y alloy was 68%.Surface,cross-sectional and fractography observations indicated that for the Mg-8%Li alloy,theα-Mg/β-Li interfaces acted as the preferential crack initiation sites and propagation paths during the SCC *** regard to the Mg-8%Li-6%Zn-1.2%Y alloy,the crack initiation sites included the I-phase and the interfaces of I-phase/β-Li andα-Mg/β-Li,and the preferential propagation paths were the I-phase/β-Li andα-Mg/β-Li ***,the SCC of the two alloys was concerned with hydrogen embrittlement(HE)mechanism.

关键词： Magnesium-lithium alloy Stress corrosion cracking I-phase Fracture analysis

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Effects of ignition voltage and electrode structure on electric ignition and combustion characteristics of Ammonium Dinitramide(ADN)-based liquid propellants in electric ignition mode in inert gas environment

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Chinese Journal of Aeronautics 2024年第4期37卷 229-242页

作者： Lei LI Guoxiu LI Hongmeng LI Zhaopu YAO Tao zhang Jinze WU shuo zhang School of Mechanical Electronic and Control EngineeringBeijing Jiaotong UniversityBeijing 100044China Beijing Institute of Control Engineering Beijing 100190China

Hydrazine is toxic and carcinogenic, which greatly increases the difficulty of application and no longer meets the needs of green aerospace. As a green propellant, the Ammonium Dinitramide(ADN)-based liquid propellant has the advantages of higher specific impulse, being non-toxic,pollution-free, and easy storage. However, an ADN-based space engine in orbit has exposed the problems of high-temperature deactivation of catalysts and cold-start failure. An active ignition technology—electric ignition technology was explored in this paper to break through the technical bottleneck of catalyst deactivation and the inability to a cold start. An experimental system of a constant-volume combustor for the ADN-based liquid propellant based on the electric ignition method was established. The electric ignition and combustion characteristics of the ADN-based liquid propellant in a volume combustor with an electric ignition method were studied. The influencing mechanisms of the ignition voltage and the electrode structure on the electric ignition characteristics of the ADN-based liquid propellant were investigated. An elevation of the ignition voltage could facilitate the ignition process of the ADN-based liquid propellant, curtail electric energy input and heating effect, while exerting an adverse impact on the combustion process of the *** increase in the ignition voltage enhanced the ignition process of the propellant while simultaneously suppressing its combustion process when utilizing mesh electrodes. Compared to the strip electrodes, the mesh electrodes increased the contact area between the electrodes and the propellant,increased the electric energy input power in the electric ignition process, and reduced the ignition delay time. The mesh electrodes could promote the combustion process of the propellant to a certain extent.

关键词： ADN-based liquid propellant Resistive ignition Electrical ignition characteristic Combustion Inert gas

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