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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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Comparative observation of the effectiveness and safety of remimazolam besylate versus dexmedetomidine in gastrointestinal surgery in obese patients

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World Journal of Gastrointestinal Surgery 2024年第5期16卷 1320-1327页

作者： Yu-fu Deng xue-Run Jiang Zeng-Guang feng Department of Anesthesiology Xiangtan Central HospitalXiangtan 411100Hunan ProvinceChina

BACKGROUND Surgery for obese patients carries a higher risk of anesthesia complications compared with surgery for nonobese ***,a safe and effective anesthesia strategy is necessary to improve the medical experience of such patients and ensure their *** To compared the effectiveness and safety of remimazolam besylate versus dexmedetomidine(DEX)in gastrointestinal surgery in obese *** The study cohort included 60 obese patients undergoing gastrointestinal surgery between July 2021 and April 2023,comprising 30 patients who received DEX intervention(control group)and 30 patients who received remimazolam besylate intervention(research group).Heart rate(HR),respiratory rate(RR),mean arterial pressure(MAP),blood oxygen saturation(SpO_(2)),safety(nausea and vomiting,bradycardia,hypotension,and apnea),anesthesia and examination indices[induction time,anesthesia recovery time,and postanesthesia care unit(PACU)discharge time],sedation effect(Ramsay Sedation Scale),and postoperative pain visual analog scale were comparatively analyzed before anesthesia(T0),during anesthesia(T1),and after anesthesia(T2).RESULTS At T1,the research group showed significantly smaller changes in HR,RR,MAP,and SpO_(2) than the control group,with a significantly lower adverse reaction rate and shorter induction,anesthesia recovery,and PACU discharge ***,the intra-and postoperative Ramsay Sedation Scale scores were statistically higher in the research group than in the control *** Remimazolam besylate was significantly more effective than DEX in gastrointestinal surgery in obese patients and had a higher safety profile and value in clinical promotion.

关键词： Remimazolam besylate Dexmedetomidine Obesity Gastrointestinal surgery Effectiveness Safety

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Stable carbon isotope composition and intrinsic water use efficiency in plants along an altitudinal gradient on the eastern slope of Yulong Snow Mountain, China

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Ecological Processes 2024年第2期13卷 218-230页

作者： feng Jiang Tao Pu Zi-Jing xue Yan-Wei Ma Xiao-Yi Shi fu-Xi Shi College of Geography and Environmental Sciences Zhejiang Normal University Yulong Snow Mountain Glacier and Environment Observation and Research Station/State Key Laboratory of Cryospheric Sciences Northwest Institute of Eco-Environment and ResourcesChinese Academy of Sciences Key Laboratory of National Forestry and Grassland Administration on Forest Ecosystem Protection and Restoration of Poyang Lake Watershed College of Forestry Jiangxi Agricultural University

Background Stable carbon isotope composition(δ13Cp) can be used to estimate the changes in intrinsic water use efficiency（iWUE） in plants,which helps us to better understand plants' response strategies to climate *** study focused on the variations in δ13Cpand iWUE for the different life-form plants（i.e.,herbs,shrubs,and trees）along an altitudinal gradient（3300,3600,3900,4100,4300,and 4500 m） on the eastern slope of Yulong Snow Mountain,southeastern margin of the Qinghai-Tibet *** response mechanisms of δ13Cpand iWUE for different life-form plants to altitude were thoroughly analyzed in this mountain *** The δ13Cpvalues of plants on the eastern slopes of Yulong Snow Mountain ranged from-30.4‰to-26.55‰,with a mean of-28.02‰,indicating a dominance of *** δ13Cpand iWUE values varied among different life-form plants in the order of herbs> shrubs> trees,particularly in 3600,3900,and 4300 ***δ13Cpand iWUE values for herbs and shrubs increased with altitude and were mainly controlled by air *** two parameters for trees exhibited a trend of initial decrease followed by an increase with *** 3900 m,the δ13Cpand iWUE values decreased with altitude,influenced by soil ***,above 3900 m,the two parameters increased with altitude,mainly regulated by air *** addition,iWUE was positively correlated with leaf P content but negatively correlated with leaf N:P ratio,especially for herbs and trees,suggesting that P plays a key role in modulating iWUE in this *** The diffe rentiated responses of water availability for different life-form plants to a higher altitudinal gradient are regulated by air temperature,soil moisture,and leaf P content in the Yulong Snow *** results provide valuable insights into understanding the wate r-carbon relationships in high-altitude ecosystems.

关键词： Stable carbon isotope Water use efficiency Altitude Life form Yulong Snow Mountain

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Mechanical property of cylindrical sandwich shell with gradient core of entangled wire mesh

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Defence Technology（防务技术） 2024年第1期31卷 510-522页

作者： Xin xue Chao Zheng fu-qiang Lai xue-qian Wu Institute of Metal-rubber&Vibration Noise School of Mechanical Engineering and AutomationFuzhou UniversityFuzhou350116China fujian Metallurgical Industry Design Institute Fuzhou350116China

To explore the wide-frequency damping and vibration-attenuation performances in the application of aerospace components,the cylindrical sandwich shell structure with a gradient core of entangled wire mesh was proposed in this ***,the gradient cores of entangled wire mesh in the axial and radial directions were prepared by using an in-house Numerical Control weaving machine,and the metallurgical connection between skin sheets and the gradient core was performed using vacuum ***,to investigate the mechanical properties of cylindrical sandwich shells with axial or radial gradient cores,quasi-static and dynamic mechanical experiments were carried *** primary evaluations of mechanical properties include secant stiffness,natural frequency,Specific Energy Absorption(SEA),vibration acceleration level,and so *** results suggest that the vibration-attenuation performance of the sandwich shell is remarkable when the high-density core layer is at the end of the shell or abuts the inner *** axial gradient material has almost no influence on the vibration frequencies of the shell,whereas the vibration frequencies increase dramatically when the high-density core layer approaches the ***,compared to the conventional sandwich shells,the proposed functional grading cylindrical sandwich shell exhibits more potential in mass reduction,stiffness designing,and energy dissipation.

关键词： Entangled wire mesh Gradient cylindrical sandwich shell Vacuum brazing Secant stiffness Damping

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Boosting ammonia production in electrocatalytic NO_(x)reduction on a robust Fe/FeMoO_(4)catalyst

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Nano Research 2024年第7期17卷 5801-5806页

作者： Dong-xue Liu Xin Deng Yong-fu Zhu Zhe Meng xue-feng Sun Miao-Miao Shi Hai-Xia Zhong Jun-Min Yan Key Laboratory of Automobile Materials Ministry of EducationSchool of Materials Science and EngineeringJilin UniversityChangchun 130022China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China

Electrocatalytic reduction of nitrate(NO_(3)^(−))and nitride(NO_(2)^(−))to ammonia(NH3)is of wide interest as a promising alternative to the energy-intensive Haber-Bosch route for mitigating the vast energy consumption and the accompanied carbon dioxide emission,as well as benefiting for the relevant sewage ***,exploring an efficient and low-cost catalyst with high atomic utilization that can effectively facilitate the slow multi-electron transfer process remains a grand ***,we present an efficient hydrogenation of NO_(3)^(−)/NO_(2)^(−)species to NH3 in both alkaline and neutral environments over the Fe_(2)(MoO_(4))_(3)derived hybrid electrocatalyst with the metallic Fe site on FeMoO_(4)(Fe/FeMoO_(4)).The Mo ingredient can play a synergistically positive role in further promoting the NH_(3) production on *** a result,Fe/FeMoO_(4)behaves well in the electrochemical NH_(3) generation from NO_(2)^(−)with a maximum NH_(3) Faradaic efficiency(FE)of 96.53%and 87.68%in alkaline and neutral electrolyte,corresponding to the NH_(3) yield rate of 640.68 and 302.56 mg·h^(−1)·mg_(cat.)^(−1),respectively,which outperforms the Fe and Mo counterpart and other similar catalyst,showing the robust catalytic capacity of each active site.

关键词： ammonia synthesis NO_(x)reduction synergistic effect alkaline/neutral electrolyte

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From germline genome to highly fragmented somatic genome:genome-wide DNA rearrangement during the sexual process in ciliated protists

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Marine Life Science & Technology 2024年第1期6卷 31-49页

作者： Liping Lyu xue Zhang Yunyi Gao Tengteng Zhang Jinyu fu Naomi A.Stover feng Gao Key Laboratory of Evolution&Marine Biodiversity(Ministry of Education) and Institute of Evolution&Marine BiodiversityOcean University of ChinaQingdao 266003China Department of Biology Bradley UniversityPeoriaIL 61625USA Laoshan Laboratory Qingdao 266237China

Genomes are incredibly dynamic within diverse eukaryotes and programmed genome rearrangements(PGR)play important roles in generating genomic ***,genomes and chromosomes in metazoans are usually large in size which prevents our understanding of the origin and evolution of *** expand our knowledge of genomic diversity and the evolutionary origin of complex genome rearrangements,we focus on ciliated protists(ciliates).Ciliates are single-celled eukaryotes with highly fragmented somatic chromosomes and massively scrambled germline *** in ciliates occurs extensively by removing massive amounts of repetitive and selfish DNA elements found in the silent germline genome dur-ing development of the somatic *** report the partial germline genomes of two spirotrich ciliate species,namely Strombidium *** and Halteria grandinella,along with the most compact and highly fragmented somatic genome for *** provide the first insights into the genome rearrangements of these two species and compare these features with those of other *** analyses reveal:(1)DNA sequence loss through evolution and during PGR in *** has combined to produce the most compact and efficient nanochromosomes observed to date;(2)the compact,transcriptome-like somatic genome in both species results from extensive removal of a relatively large number of shorter germline-specific DNA sequences;(3)long chromosome breakage site motifs are duplicated and retained in the somatic genome,revealing a complex model of chromosome fragmentation in spirotrichs;(4)gene scrambling and alternative pro-cessing are found throughout the core spirotrichs,offering unique opportunities to increase genetic diversity and regulation in this group.

关键词： Alternative processing Ciliates Gene scrambling Genome rearrangement Germline genome Somatic genome

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Present situation and prospect of immunotherapy for unresectable locally advanced esophageal cancer during peri-radiotherapy

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World Journal of Gastrointestinal Oncology 2024年第1期16卷 1-7页

作者： feng-Mei Wang Peng Mo xue Yan Xin-Yue Lin Zhi-Chao fu Department of Obstetrics and Gynecology Fuzong Clinical Medical College(900th Hospital)Fujian Medical UniversityFuzhou 350025Fujian ProvinceChina Department of Obstetrics and Gynecology Dongfang HospitalXiamen UniversityFuzhou 350025Fujian ProvinceChina Department of Radiotherapy Fuzong Clinical Medical College(900th Hospital)Fujian Medical UniversityFuzhou 350025Fujian ProvinceChina Department of Radiotherapy Dongfang HospitalXiamen UniversityFuzhou 350025Fujian ProvinceChina

Four major studies(Checkmate577,Keynote-590,Checkmate649 and Attraction-4)of locally advanced esophageal cancer published in 2020 have established the importance of immunotherapy,represented by anti-programmed death protein(PD)-1 in postoperative adjuvant treatment and advanced first-line treatment of locally advanced or advanced esophageal cancer and esophagogastric junction cancer,from the aspects of proof of concept,long-term survival,overall survival rate and progression-free *** unresectable or inoperable nonmetastatic esophageal cancer,concurrent radiotherapy and chemotherapy is the standard treatment recommended by various *** its curative effect is still not ideal,it is necessary to explore radical radiotherapy and chemotherapy in the future,and it is considered to be promising to combine them with immunotherapeutic drugs such as *** paper mainly discusses how to combine radical concurrent radiotherapy and chemotherapy with immunotherapy for unresectable local advanced esophageal cancer.

关键词： Esophageal carcinoma Locally advanced Radiotherapy Immunotherapy

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Mathematics of multi-agent learning systems at the interface of game theory and artificial intelligence

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Science China(Information Sciences) 2024年第6期67卷 445-447页

作者： Long WANG feng fu Xingru CHEN Center for Systems and Control College of EngineeringPeking University Center for Multi-Agent Research Institute for Artificial IntelligencePeking University Department of Mathematics Dartmouth College Department of Biomedical Data Science Geisel School of Medicine at Dartmouth School of Science Beijing University of Posts and Telecommunications

Evolutionary game theory (EGT) and artificial intelligence(AI) are two fields that,at first glance,might seem distinct,but they have notable connections and *** former focuses on the evolution of behaviors (or strategies)in a population,where individuals interact with others and update their strategies based on imitation (or social learning).

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LMR-CBT: learning modality-fused representations with CB-Transformer for multimodal emotion recognition from unaligned multimodal sequences

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Frontiers of Computer Science 2024年第4期18卷 39-47页

作者： Ziwang fu feng LIU Qing XU Xiangling fu Jiayin QI School of Computer Science(National Pilot Software Engineering School) Beijing University of Posts and TelecommunicationsBeijing 100876China Key Laboratory of Trustworthy Distributed Computing and Service(BUPT) Beijing 100876China Shanghai International School of Chief Technology Officer East China Normal UniversityShanghai 200062China School of Computer Science and Technology East China Normal UniversityShanghai 200062China School of Cyberspace Security Guangzhou UniversityGuangdong 510006China

Learning modality-fused representations and processing unaligned multimodal sequences are meaningful and challenging in multimodal emotion *** approaches use directional pairwise attention or a message hub to fuse language,visual,and audio ***,these fusion methods are often quadratic in complexity with respect to the modal sequence length,bring redundant information and are not *** this paper,we propose an efficient neural network to learn modality-fused representations with CB-Transformer(LMR-CBT)for multimodal emotion recognition from unaligned multi-modal ***,we first perform feature extraction for the three modalities respectively to obtain the local structure of the ***,we design an innovative asymmetric transformer with cross-modal blocks(CB-Transformer)that enables complementary learning of different modalities,mainly divided into local temporal learning,cross-modal feature fusion and global self-attention *** addition,we splice the fused features with the original features to classify the emotions of the ***,we conduct word-aligned and unaligned experiments on three challenging datasets,IEMOCAP,CMU-MOSI,and *** experimental results show the superiority and efficiency of our proposed method in both *** with the mainstream methods,our approach reaches the state-of-the-art with a minimum number of parameters.

关键词： modality-fused representations cross-model blocks multimodal emotion recognition unaligned multimodal sequences computational affection

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Grain size effect on the assembly quality of micro-scaled barrel formed by microforming

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Advances in Manufacturing 2024年第1期12卷 19-32页

作者： Dien Hu Jieyichen Fang feng Zeng Ming-Wang fu Department of Mechanical Engineering Research Institute of Advanced ManufacturingThe Hong Kong Polytechnic UniversityHung HomKowloonHong KongPeople’s Republic of China Xiamen Yulong Machinery Co.Ltd. Xiamen361023FujianPeople’s Republic of China

In this research,a method employing micro-extrusion was designed to produce the micro-scaled barrel-shaped parts with complex geometrical features to study the feasibility of the proposed microforming method and its grain size effect on the formability of the complicated internal features in terms of deformation behavior,material evolution,accuracy of dimensions and final components *** results reveal that the deformation behavior is highly affected by grain size and becomes unpredictable with increased grain *** addition,assembly parameters including feature dimension,tolerance and coaxiality also vary with grain size,and the variation of grain size needs to be accommodated by different assembly types,viz.,clearance fit or transition *** the microstructural evolution aspect,it was identified there were two dead zones and four shear bands,and the formation of these deformation zones was barely affected by the variation in grain *** bulges,cracks,and fracture induced voids were observed on the surface of the final components,tailoring the microstructure of the working material with finer grains could significantly avoid these *** study advances the understanding of forming microparts by extrusion processes and provides guidance for microforming of similar microparts.

关键词： Microformed part Size effect Extrusion Microstructural evolution Dimensions Assembly accuracy

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