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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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Lymph node-biomimetic scaffold boosts CAR-T therapy against solid tumor

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National Science Review 2024年第4期11卷 206-215页

作者： Ziyan liao Jie Jiang Wei Wu Jiaqi Shi Yanfang Wang yuejun Yao Tao Sheng feng Liu Wei Liu Peng Zhao Feifei Lv Jie Sun Hongjun Li Zhen Gu National Key Laboratory of Advanced Drug Delivery and Release Systems College of Pharmaceutical Sciences Zhejiang University Key Laboratory of Advanced Drug Delivery Systems of Zhejiang Province College of Pharmaceutical SciencesZhejiang University Liangzhu Laboratory Zhejiang University Bone Marrow Transplantation Center of the First Affiliated Hospital and Department of Cell Biology Zhejiang University School of Medicine Department of Medical Oncology The First Affiliated Hospital School of Medicine Zhejiang University Department of Laboratory Medicine The First Affiliated Hospital Zhejiang University School of Medicine Department of Hepatobiliary and Pancreatic Surgery The Second Affiliated HospitalSchool of MedicineZhejiang University Jinhua Institute of Zhejiang University MOE Key Laboratory of Macromolecular Synthesis and Functionalization of Ministry of Education Department of Polymer Science and EngineeringZhejiang University Department of General Surgery Sir Run Run Shaw Hospital School of Medicine Zhejiang University

The limited infiltration and persistence of chimeric antigen receptor(CAR)-T cells is primarily responsible for their treatment deficits in solid tumors. Here, we present a three-dimensional scaffold, inspired by the physiological process of T-cell proliferation in lymph nodes. This scaffold gathers the function of loading,delivery, activation and expansion for CAR-T cells to enhance their therapeutic effects on solid tumors. This porous device is made from poly(lactic-co-glycolic acid) by a microfluidic technique with the modification of T-cell stimulatory signals, including anti-CD3, anti-CD28 antibodies, as well as cytokines. This scaffold fosters a 50-fold CAR-T cell expansion in vitro and a 15-fold cell expansion in vivo. Particularly, it maintains long-lasting expansion of CAR-T cells for up to 30 days in a cervical tumor model and significantly inhibits the tumor growth. This biomimetic delivery strategy provides a versatile platform of cell delivery and activation for CAR-T cells in treating solid tumors.

关键词： drug delivery cell therapy bioinspired biomaterials cancer immunotherapy

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Nutritional Assessment Tools for Patients with Cancer:A Narrative Review

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Current Medical Science 2024年第1期44卷 71-80页

作者： Peng-peng WANG Kim Lam Soh Huzwah binti Khazaai Chuan-yi NING Xue-ling HUANG Jia-xiang yu Jin-lian liao Faculty of Medicine and Health Sciences Universiti Putra MalaysiaSerdang 43400Malaysia NursingCollege of Guangxi Medical University Nanning 530021China Department of Biomedical Sciences Universiti Putra MalaysiaSerdang 43400Malaysia Department of Nursing The First Affiliated Hospital of Guangxi Medical UniversityNanning 530021China

Cancer patients are at high risk of malnutrition,which can lead to adverse health outcomes such as prolonged hospitalization,increased complications,and increased *** and timely nutritional assessment plays a critical role in effectively managing malnutrition in these ***,while many tools exist to assess malnutrition,there is no universally accepted *** different tools have their own strengths and limitations,there is a lack of narrative reviews on nutritional assessment tools for cancer *** address this knowledge gap,we conducted a non-systematic literature search using PubMed,Embase,Web of Science,and the Cochrane Library from their inception until May 2023.A total of 90 studies met our selection criteria and were included in our narrative *** evaluated the applications,strengths,and limitations of 4 commonly used nutritional assessment tools for cancer patients:the Subjective Global Assessment(SGA),Patient-Generated Subjective Global Assessment(PG-SGA),Mini Nutritional Assessment(MNA),and Global Leadership Initiative on Malnutrition(GLIM).Our findings revealed that malnutrition was associated with adverse health *** of these 4 tools has its applications,strengths,and *** findings provide medical staff with a foundation for choosing the optimal tool to rapidly and accurately assess malnutrition in cancer *** is essential for medical staff to be familiar with these common tools to ensure effective nutritional management of cancer patients.

关键词： cancer malnutrition nutrition nutritional assessment tool

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Omics data analysis reveals the system-level constraint on cellular amino acid composition

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Synthetic and Systems Biotechnology 2024年第2期9卷 304-311页

作者： yuanyuan Huang Zhitao Mao yue Zhang Jianxiao Zhao Xiaodi Luan Ke Wu Lili yun Jing yu Zhenkun Shi Xiaoping liao Hongwu Ma College of Biotechnology Tianjin University of Science and TechnologyTianjin300457China Haihe Laboratory of Synthetic Biology Tianjin300308China Biodesign Center Key Laboratory of Engineering Biology for Low-carbon ManufacturingTianjin Institute of Industrial BiotechnologyChinese Academy of SciencesTianjin300308China National Center of Technology Innovation for Synthetic Biology Tianjin300308China Frontier Science Center for Synthetic Biology and Key Laboratory of Systems Bioengineering(Ministry of Education) Tianjin UniversityTianjin300072China Tianjin Medical Laboratory BGI-TianjinBGI-ShenzhenTianjin300308China

Proteins play a pivotal role in coordinating the functions of organisms,essentially governing their traits,as the dynamic arrangement of diverse amino acids leads to a multitude of folded configurations within peptide *** dynamic changes in amino acid composition of an individual protein(referred to as AAP)and great variance in protein expression levels under different conditions,our study,utilizing transcriptomics data from four model organisms uncovers surprising stability in the overall amino acid composition of the total cellular proteins(referred to as AACell).Although this value may vary between different species,we observed no significant differences among distinct strains of the same *** indicates that organisms enforce system-level constraints to maintain a consistent AACell,even amid fluctuations in AAP and protein *** exploration of this phenomenon promises insights into the intricate mechanisms orchestrating cellular protein expression and adaptation to varying environmental challenges.

关键词： Omics data System-level constraint Amino acid composition

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Effect of Artificial Cooling Extrusion on Microstructure and Mechanical Properties of Mg–Zn–Y Alloys

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Acta Metallurgica Sinica(English Letters) 2024年第7期37卷 1115-1127页

作者： Qi-yu liao Da-Zhi Zhao Qi-Chi Le Wen-Xin Hu Yan-Chao Jiang Wei-Yang Zhou Liang Ren Dan-Dan Li Zhao-Yang Yin School of Materials Science and Engineering Northeastern UniversityShenyang110819China Key Laboratory of Electromagnetic Processing of Materials Ministry of EducationNortheastern UniversityShenyang110819China Key Laboratory of Lightweight Structural Materials Liaoning ProvinceNortheastern UniversityShenyang110819China Baotou Research Institute of Rare Earths Baotou014000China

Microstructure and mechanical properties of Mg–Zn–Y alloys with different Zn/Y atomic ratios with or without artificial cooling (AC) extrusion were systematically investigated in this work. The results show that bimodal microstructure consisting of submicron dynamic recrystallized (DRXed) grains with high fraction of low-angle grain boundaries (LAGBs) and elongated unDRXed grains was formed in Mg_(98.7)Zn_(1)Y_(0.3) alloy with AC extrusion. The AC process effectively limits the growth of precipitated phases, and large amount of nanoscale precipitates were dynamically precipitated during the extrusion process. AC extrusion could effectually refine the lamellar 14H LPSO phases and inhibit the transition from stacking faults to LSPO phases in Mg_(98)Zn_(1)Y_(1) alloy and the narrow LPSO phase in Mg_(98)Zn_(1)Y_(1)-AC alloy which could promote the nucleation of DRXed grains. The AC extrusion significantly improves the strength of Mg–Zn–Y alloys. Owing to AC extrusion, the strength improvement of Mg_(98.7)Zn_(1)Y_(0.3) alloy is mainly attributed to fine grain strengthening, dislocation strengthening, and nano-phases precipitation strengthening. After AC process, more fine grains and nano-phases jointly strengthen the Mg_(98)Zn_(1)Y_(1) alloy. The Mg_(98)Zn_(1)Y_(1) alloy obtains optimal mechanical properties after extrusion at 623 K, with ultimate tensile strength (UTS) of 406 MPa, yield strength (YS) of 388 MPa, and elongation (EL) of 5.6%.

关键词： Mg-Zn-Y Artificial cooling Extrusion Microstructure Mechanical properties

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Practical cloud storage auditing using serverless computing

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Science China(Information Sciences) 2024年第3期67卷 33-47页

作者： Fei CHEN Jianquan CAI Tao XIANG Xiaofeng liao College of Computer Science and Software Engineering Shenzhen University College of Computer Science Chongqing University

Cloud storage auditing research is dedicated to solving the data integrity problem of outsourced storage on the cloud. In recent years, researchers have proposed various cloud storage auditing schemes using different techniques. While these studies are elegant in theory, they assume an ideal cloud storage model;that is, they assume that the cloud provides the storage and compute interfaces as required by the proposed schemes. However, this does not hold for mainstream cloud storage systems because these systems only provide read and write interfaces but not the compute interface. To bridge this gap, this work proposes a serverless computing-based cloud storage auditing system for existing mainstream cloud object storage. The proposed system leverages existing cloud storage auditing schemes as a basic building block and makes two adaptations. One is that we use the read interface of cloud object storage to support block data requests in a traditional cloud storage auditing scheme. Another is that we employ the serverless computing paradigm to support block data computation as traditionally required. Leveraging the characteristics of serverless computing, the proposed system realizes economical, pay-as-you-go cloud storage auditing. The proposed system also supports mainstream cloud storage upper layer applications(e.g., file preview) by not modifying the data formats when embedding authentication tags for later auditing. We prototyped and open-sourced the proposed system to a mainstream cloud service, i.e., Tencent Cloud. Experimental results show that the proposed system is efficient and promising for practical use. For 40 GB of data, auditing takes approximately 98 s using serverless computation. The economic cost is 120.48 CNY per year, of which serverless computing only accounts for 46%. In contrast, no existing studies reported cloud storage auditing results for real-world cloud services.

关键词： cloud storage auditing serverless computing object storage usability

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Near-infrared organic lasers with ultra-broad emission bands by simultaneously harnessing four-level and six-level systems

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Chinese Chemical Letters 2024年第8期35卷 288-293页

作者： Lei Wang Jun-Jie Wu Chang-Cun Yan Wan-Ying Yang Zong-Lu Che Xin-yu Xia Xue-Dong Wang Liang-Sheng liao Jiangsu Key Laboratory for Carbon-Based Functional Materials&Devices Institute of Functional Nano&Soft Materials(FUNSOM)Soochow UniversitySuzhou 215123China Jiangsu Engineering Laboratory of Novel Functional Polymeric Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China Macao Institute of Materials Science and Engineering Macao University of Science and TechnologyMacao SAR 999078China

Organic lasers with broad emission bands in near-infrared(NIR)region are crucial for their applications in laser communication,night-vision as well as bioimaging owing to the abundance of selectable lasing ***,for most organic gain materials,gain regions are limited in a small wavelength range because of the fixed energy level ***,we design a strategy to realize NIR organic lasers with broad emission bands based on tunable energy level systems induced by cascaded excited-state intramolecular proton transfer(ESIPT).A novel gain material named DHNN was developed,which can undergo a cascaded double-ESIPT process supporting four-level and six-level systems *** doping DHNN into polystyrene microspheres,NIR lasers with tunable emission bands can be achieved based on the careful modulation of ***,organic lasers with an ultra-broad emission band ranging from 700 nm to 900 nm was successfully achieved by harnessing four-level and six-level systems simultaneously.

关键词： Excited-state intramolecular proton transfer Organic solid-state laser Wide gain interval Near-infrared emission Molecular design

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Asymmetric Autotandem Palladium Catalysis forα,β-Unsaturated Lactones:Merging Olefin and Ester Hydrogenation

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CCS Chemistry 2024年第8期6卷 1987-1999页

作者： Lei Sun Han Wang Die Bai Chang-Bin yu Bo Wu Rong-Zhen liao Yong-Gui Zhou State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023Liaoning School of Chemistry and Chemical Engineering Huazhong University of Science and TechnologyWuhan 430074Hubei

Autotandem catalysis(ATC)is fascinating since a single catalyst can promote tandem reactions involving two or more mechanisms in a single reactor and is a highly desirable approach to realize multifarious transformations in organic synthetic ***,a palladium-catalyzed asymmetric autotandem hydrogenation ofα,β-unsaturated lactones is disclosed,providing chiral saturated *** this reaction,the C=C bond inα,β-unsaturated lactones was first hydrogenated to give the dihydrocoumarins with high enantioselectivity,followed by hydrogenation of the ester group with the same catalytic ***,after decreasing the reaction temperature,hydrogenation of the single C=C bond proceeded smoothly,delivering the dihydrocoumarin products with high yield and *** experiments and density functional theory calculations were carried out to elucidate the cause of this unusual asymmetric autotandem ***,the homogeneous palladium catalyst was successfully applied in the hydrogenation of esters under neutral conditions.

关键词： autotandem catalysis asymmetric hydrogenation chiral dihydrocoumarins hydrogenation of esters α β-unsaturated esters

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Analysis of multi-objective optimisation method for main insulation structure configuration scheme of valve-side winding of ultra-high voltage converter transformer considering multi-field coupling

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High Voltage 2024年第2期9卷 296-308页

作者： Lijun Yang Zhidong Cheng Li Cheng Ruijin liao State Key Laboratory of Power Transmission Equipment Technology School of Electrical EngineeringChongqing UniversityChongqingChina

Because DC conductivities of oil-paper materials can be easily affected by electric field and temperature,the electrical properties under electro-thermal coupling of oil-paper materials should be considered when optimising the insulation structure of valve-side winding of the converter *** on the finite element multi-physical field coupling simulation,the multi-objective optimisation of main insulation structure of valve-side winding is carried *** view of the high time consuming of multi-physical field calculation and the actual needs of an insulation structure optimisation,the Kriging method and technique for order preference by similarity to the ideal solution(TOPSIS)method are introduced,and combines them with NSGA-II to obtain a joint algorithm that can be used for the optimisation of insulation structure of the converter *** using the joint algorithm of multi-objective optimisation,the insulation structure configuration scheme of valve-side winding is *** can be seen from the experiment result that,on the one hand,the joint algorithm adopted can obtain the insulation structure configuration scheme that meets the design *** the other hand,when facing the configuration scheme optimisation under multi-field coupling,the computational time required by this method is only 0.15%of that required by original genetic algorithm.

关键词： converter insulation coupling

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Sulfonated carbon dots modified IrO_(2)nanosheet as durable and high-efficient electrocatalyst for boosting acidic oxygen evolution reaction

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Nano Research 2024年第9期17卷 8017-8024页

作者： Mengjie Ma Wenxiang Zhu Fan liao Kui Yin Hui Huang Kun feng Dongdong Gao Jinxin Chen Zenan Li Jun Zhong Lai Xu Yang Liu Mingwang Shao Zhenhui Kang Institute of Functional Nano and Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-based Functional Materials and DevicesSoochow UniversitySuzhou 215123China Macao Institute of Materials Science and Engineering(MIMSE) Macao University of Science and TechnologyTaipaMacao 999078China

Oxygen evolution reaction(OER)plays a crucial role in developing energy conversion and adjusting electronic structure of the electrocatalysts can effectively improve the catalytic activity and ***,it is a challenge to adjust the electronic structure on two-dimensional iridium dioxide nanosheets(IrO_(2)NS),which have the advantages of high atom ***,we regulate the surface properties of IrO_(2)NS through sulfonated carbon dots(SCDs)to promote the OER catalytic *** catalyst IrO_(2)NS/SCDs-2 exhibited excellent catalytic activity with a lower overpotential of 180 mV than IrO_(2)NS(230 mV)at the current density of 10 mA·cm^(-2)in a 0.5 M H_(2)SO_(4) *** after 160 h of stability testing,the overpotential of IrO_(2)NS/SCDs-2 only decreased by 4 ***,transient potential scanning test can visually demonstrate that the addition of SCDs improves the conductivity of the catalyst and increases the electron transfer rate.

关键词： sulfonated carbon dots oxygen evolution reaction electrocatalysis transient potential scanning

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