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Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

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Research 2024年第2期2023卷 773-794页

作者： Xiaorui wang Chang-Yu Hsieh Xiaodan Yin Jike wang Yuquan Li Yafeng deng Dejun Jiang Zhenxing Wu Hongyan Du Hongming Chen Yun Li Huanxiang Liu Yuwei wang Pei Luo Tingjun Hou Xiaojun Yao Dr.Neher's Biophysics Laboratory for lnnovative Drug Discovery State Key Laboratory of Quality Research in Chinese MedicineMacao Institute for Applied Research in Medicine and HealthMacao University of Science and TechnologyMacao999078China innovation institute for Artificial Intelligence in Medicine of Zhejiang university College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China Faculty of applied Sciences Macao Polytechnic UniversityMacao999078China College of Chemistry and Chemical engineering Lanzhou UniversityLanzhou730000China Carbon Silicon AI Technology Co. LtdHangzhouZhejiang 310018China Center of Chemistry and Chemical Biology Guangzhou Regenerative Medicine and Health Guangdong LaboratoryGuangzhou 510530China College of Pharmacy Shaanxi University of Chinese MedicineXianyangShaanxi712044China

Effective synthesis planning powered by deep learning(DL)can significantly accelerate the discovery of new drugs and ***,most DL-assisted synthesis planning methods offer either none or very limited capability to recommend suitable reaction conditions(RCs)for their reaction ***,the prediction of RCs with a DL framework is hindered by several factors,including:(a)lack of a standardized dataset for benchmarking,(b)lack of a general prediction model with powerful representation,and(c)lack of *** address these issues,we first created 2 standardized RC datasets covering a broad range of reaction classes and then proposed a powerful and interpretable Transformer-based RC predictor named *** careful design of the model architecture,pretraining method,and training strategy,Parrot improved the overall top-3 prediction accuracy on catalysis,solvents,and other reagents by as much as 13.44%,compared to the best previous model on a newly curated ***,the mean absolute error of the predicted temperatures was reduced by about 4℃.Furthermore,Parrot manifests strong generalization capacity with superior cross-chemical-space prediction *** analysis indicates that Parrot effectively captures crucial chemical information and exhibits a high level of interpretability in the prediction of *** proposed model Parrot exemplifies how modern neural network architecture when appropriately pretrained can be versatile in making reliable,generalizable,and interpretable recommendation for RCs even when the underlying training dataset may still be limited in diversity.

关键词： versatile absolute generalization

Generating planar spiral by geometry driven subdivision scheme

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Science in china(Series F) 2009年第10期52卷 1821-1829页

作者： deng chongyang wang guozhao Department of mathematics Zhejiang University Hangzhou 310027 China institute of applied mathematics and engineering computations Hangzhou Dianzi University Hangzhou 310018 China

Spirals are curves with one-signed, monotone increasing or decreasing curvature. They are commonly useful in a variety of applications, either for aesthetic or for engineering requirements. In this paper we propose a new iterative subdivision scheme for generating planar spiral segments from two points and their tangent vectors. The subdivision process consists of two main steps, computing new points and adjusting tangent vectors adaptively for each iteration. We categorize this iterative scheme as geometry driven because we utilize the old points and their tangent vectors whereas most other iterative schemes rely only on the old points. Some numerical examples are presented to show the advantageous properties of the new scheme.

关键词： computer aided geometric design spiral geometry driven subdivision circular arc splines

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Multifunctional catalytic sites regulation of atomic-scale iridium on orthorhombic-CoSe_(2)for high efficiency dual-functional alkaline hydrogen evolution and organic degradation

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Journal of Energy Chemistry 2024年第5期92卷 271-281页

作者： Jingjing Huang Chenglin Zhong Yanjie Xia Jia Liu Guizhen Li Chao Yang Jiahong wang Qian wang Zhenbao Zhang Feng Yan Jianghua Wu Yu deng Zhenjiang Zhou Xingchen He Paul K.Chu Woon-Ming Lau Xue-Feng Yu College of Chemistry and Chemical engineering Linyi UniversityLinyi 276005ShandongChina Shenzhen engineering Center for the Fabrication of Two-Dimensional Atomic Crystals Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055GuangdongChina National Laboratory of Solid State Microstructures Jiangsu Key Laboratory of Artificial Functional MaterialsCollege of Engineering and Applied Sciences and Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093JiangsuChina College of Biosystems engineering and Food Science Zhejiang UniversityHangzhou 310058ZhejiangChina Department of Physics Department of Materials Science and EngineeringDepartment of Biomedical EngineeringCity University of Hong KongTat Chee AvenueKowloonHong KongChina

The earth-abundant and high-performance catalysts are crucial for commercial implementation of hydrogen evolution reaction(HER).Herein,a multifunctional site strategy to construct excellent HER catalysts by incorporating iridium(Ir)ions on the atomic scale into orthorhombic-CoSe2(Ir-CoSe_(2))was *** hydrogen evolution activity in alkaline media such as a low overpotential of 48.7 mV at a current density of 10 mA cm^(-2)and better performance than commercial Pt/C catalysts at high current densities were found in the Ir-CoSe_(2) *** the experiments and theoretical calculations,it was revealed that Ir enabled CoSe_(2)to form multifunctional sites to synergistically catalyze alkaline HER by promoting the adsorption and dissociation of H_(2)O(Ir sites)and optimizing the binding energy for H^(*)on Co *** was noticeable that the electrolytic system comprising the Ir-CoSe_(2)electrode not only produced hydrogen efficiently via HER,but also degraded organic pollutants(Methylene blue).The cell voltage of the dual-function electrolytic system was 1.58 V at the benchmark current density of 50 mA cm^(-2),which was significantly lower than the conventional water splitting *** was indicated that this method was a novel strategy for designing advanced HER electrocatalysts by constructing multifunctional catalytic sites for hydrogen production and organic degradation.

关键词： Orthorhombic-CoSe_(2) Multifunctional sites design Hydrogen evolution reaction Synergistically catalyze Methylene blue oxidation

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Synergistic creation of highly stable strain-insensitive pressure sensors by in-plane strain modulation and quasi-homogenous interfacial design

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Journal of Materials Science & Technology 2023年第28期159卷 72-80页

作者： Xuyang Feng Shaoxiong Hu Jiajie Yu Zhanpeng Guo Rui wang Wei Zhu Yuan deng School of Materials Science and engineering Beihang UniversityBeijing 100191China Key Laboratory of Intelligent Sensing Materials and Chip Integration Technology of Zhejiang Province Hangzhou Innovation Institute of Beihang UniversityHangzhou 310052China Research institute for Frontier Science Beihang UniversityBeijing 100083China

The urgent requirement of electronic skin conformably attached to nonplanar surfaces to provide sta-ble monitoring in areas of healthcare,prosthetics,and robotics promotes the development of strain-insensitive/unperturbed pressure *** main challenges lie in:(1)stretchability and conduc-tive stability of flexible electrodes and(2)mechanical stability of heterogeneous *** study presents a highly stable strain-insensitive pressure sensor achieved by in-plane strain modulation and quasi-homogenous interfacial *** modulation of stretchable electrodes by both periodic mi-crostructured engineering and pre-stretching strategies(called“island-ripple”)was employed to suppress microcracks *** improvement in stretchability and cyclic conductive stability of electrodes was identified by finite element analysis and experimental *** pre-stretched microconed stretchable electrode with a low sheet resistance of 0.546sq^(−1) shows a maximum deformation of up to 80%and excellent cyclic conductive stability over 10000 times under 30%***-homogenous interface strategy by the CNTs/PDMS system was employed to enhance the mechanical and electrical sta-bility of the electrode-active materials interface,demonstrating a strong peel strength and shear strength of>40.9 N/m and>124.8 kPa,*** as-prepared strain-insensitive pressure sensor provides constant sensing performance over 5000 stretching-releasing cycles within 20%*** addition,a 4×4 pixel strain-insensitive pressure sensor array with reduced cross-talk circuit design was further integrated to identify the shape and weight of different objects under *** stretchability and sta-bility of our sensor enable it to be applied in stretchable electronics with great potential.

关键词： Strain-insensitive/unperturbed pressure sensor Stretchable electrode Finite element analysis Quasi-homogenous design

Regulating the properties of XQ-2d for targeted delivery of therapeutic agents to pancreatic cancers

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National Science Review 2023年第8期10卷 166-172页

作者： Qiuxia Yang Yongbo Peng Zhengyu deng Dailiang Zhang Cheng-Yu Long Guo-Rong Zhang Juan Li Xue-Qiang wang Weihong Tan Zhejiang Cancer Hospital Hangzhou Institute of Medicine(HIM) Chinese Academy of Sciences Molecular Science and Biomedicine Laboratory(MBL) State Key Laboratory of Chemo/Biosensing and ChemometricsCollege of Chemistry and Chemical Engineering College of Biology Aptamer Engineering Center of Hunan ProvinceHunan University institute of Molecular Medicine(IMM) Renji HospitalSchool of MedicineCollege of Chemistry and Chemical Engineering Shanghai Jiao Tong University

Enhanced recognition ability, cell uptake capacity, and biostability are characteristics attributed to aptamer-based targeted anticancer agents, and are possibly associated with increased accumulation at the tumor site, improved therapeutic efficacy and reduced negative side effects. Herein, a phosphorothioate backbone modification strategy was applied to regulate the biomedical properties of pancreatic cancer cell–targeting aptamer for efficient in vivo drug delivery. Specifically, the CD71-targeting aptamer XQ-2d was modified into a fully thio-substituted aptamer S-XQ-2d, improving the plasma stability of S-XQ-2d and mitomycin C(MMC)-functionalized S-XQ-2d(MFSX), thus considerably prolonging their half-life in mice. Moreover, the binding and uptake capacities of S-XQ-2d were significantly enhanced. MFSX showed the same level of cytotoxicity as that of MMC against targeted cancer cells, but lower toxicity to non-targeted cells, highlighting its specificity and biosafety. Brief mechanistic studies demonstrated that XQ-2d and S-XQ-2d had different interaction modes and internalization pathways with the targeted cells.

关键词： phosphorothiolation MMC-functionalized aptamer targeted pancreatic cancer therapy

Nitrogen-Doped Sponge Ni Fibers as Highly Effcient Electrocatalysts for Oxygen Evolution Reaction

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Nano-Micro Letters 2019年第2期11卷 37-47页

作者： Kaili Zhang Xinhui Xia Shengjue deng Yu Zhong Dong Xie Guoxiang Pan Jianbo Wu Qi Liu Xiuli wang Jiangping Tu State Key Laboratory of Silicon Materials Key Laboratory of Advanced Materials and Applications for Batteries of Zhejiang ProvinceDepartment of Materials Science and EngineeringZhejiang UniversityHangzhou 310027People’s Republic of China Guangdong engineering and Technology Research Center for Advanced Nanomaterials School of Environment and Civil EngineeringDongguan University of TechnologyDongguan 523808People’s Republic of China Department of Materials Chemistry Huzhou UniversityHuzhou 313000People’s Republic of China Zhejiang Provincial Key Laboratory for Cutting Tools Taizhou UniversityTaizhou 318000People’s Republic of China Department of Physics City University of Hong KongKowloon 999077Hong Kong Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) College of ChemistryNankai UniversityTianjin 300071China

Controllable synthesis of highly active micro/nanostructured metal electrocatalysts for oxygen evolution reaction(OER) is a particularly significant and challenging ***,we report a 3D porous sponge-like Ni material,prepared by a facile hydrothermal method and consisting of cross-linked micro/nanofibers,as an integrated binder-free OER *** further enhance the electrocatalytic performance,an N-doping strategy is applied to obtain N-doped sponge Ni(N-SN) for the first time,via NH3 *** to the combination of the unique conductive sponge structure and N doping,the as-obtainedN-SN material shows improved conductivity and a higher number of active sites,resulting in enhanced OER performance and excellent ***,N-SN exhibits a low overpotential of 365 mV at 100 mA cm-2 and an extremely small Tafel slope of 33 mV dec-1,as well as superior long-term stability,outperforming unmodified sponge ***,the combination of X-ray photoelectron spectroscopy and near-edge X-ray adsorption fine structure analyses shows that γ-NiOOH is the surface-active phase for ***,the combination of conductive sponge structure and N-doping modification opens a new avenue for fabricating new types of high-performance electrodes with application in electrochemical energy conversion devices.

关键词： Oxygen evolution reaction Electrocatalysis Nickel Sponge Structure Electrochemical energy conversion

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CEPC Technical Design Report

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Radiation Detection Technology and Methods 2024年第1期8卷 I0003-I0016,1-1091页

作者： Waleed Abdallah Tiago Carlos Adorno de Freitas Konstantin Afanaciev Shakeel Ahmad Ijaz Ahmed Xiaocong Ai Abid Aleem Wolfgang Altmannshofer Fabio Alves Weiming An Rui An Daniele Paolo Anderle Stefan Antusch Yasuo Arai Andrej Arbuzov Abdesslam Arhrib Mustafa Ashry Sha Bai Yu Bai Yang Bai Vipul Bairathi Csaba Balazs Philip Bambade Yong Ban Tripamo Bandyopadhyay Shou-Shan Bao Desmond P.Barber Ayse Bat Varvara Batozskaya Subash Chandra Behera Alexander Belyaev Michele Bertucci Xiao-Jun Bi Yuanjie Bi Tianjian Bian Fabrizio Bianchi Thomas Biekotter Michela Biglietti Shalva Bilanishvili deng Binglin Denis Bodrov Anton Bogomyagkov Serge Bondarenko Stewart Boogert Maarten Boonekamp Marcello Borri Angelo Bosotti Vincent Boudry Mohammed Boukidi Igor Boyko Ivanka Bozovic Giuseppe Bozzi Jean-Claude Brient Anastasiia Budzinskaya Masroor Bukhari Vladimir Bytev Giacomo Cacciapaglia Hua Cai Wenyong Cai Wujun Cai Yijian Cai Yizhou Cai Yuchen Cai Haiying Cai Huacheng Cai Lorenzo Calibbi Junsong Cang Guofu Cao Jianshe Cao Antoine Chance Xuejun Chang Yue Chang Zhe Chang Xinyuan Chang Wei Chao Auttakit Chatrabhuti Yimin Che Yuzhi Che Bin Chen Danping Chen Fuqing Chen Fusan Chen Gang Chen Guoming Chen Hua-Xing Chen Huirun Chen Jinhui Chen Ji-Yuan Chen Kai Chen Mali Chen Mingjun Chen Mingshui Chen Ning Chen Shanhong Chen Shanzhen Chen Shao-Long Chen Shaomin Chen Shiqiang Chen Tianlu Chen Wei Chen Xiang Chen Xiaoyu Chen Xin Chen Xun Chen Xurong Chen Ye Chen Ying Chen Yukai Chen Zelin Chen Zilin Chen Gang Chen Boping Chen Chunhui Chen Hok Chuen Cheng Huajie Cheng Shan Cheng Tongguang Cheng Yunlong Chi Pietro Chimenti Wen Han Chiu Guk Cho Ming-Chung Chu Xiaotong Chu Ziliang Chu Guglielmo Coloretti Andreas Crivellin Hanhua Cui Xiaohao Cui Zhaoyuan Cui Brunella D'Anzi Ling-Yun Dai Xinchen Dai Xuwen Dai Antonio De Maria Nicola De Filippis Christophe De La Taille Francesca De Mori Chiara De Sio Elisa Del Core Shuangxue deng Wei-Tian deng Zhi deng Ziyan deng Bhupal Dev Tang Dewen Biagio Di Micco Ran Ding Siqin Dingl Yadong Ding Haiyi Dong Jianin AGH university of Science and Technology Faculty of Physics and Applied Computer ScienceKrakow Anhui university HefeiAnhui applied Physics Department Federal Urdu University of ArtsScience and TechnologyIslamabad Banaras Hindu university Institute of ScienceVaranasi Bandirma Onyedi Eylul university Bandirma Beihang university Beijing Beijing Computational Science Research Center Beijing Beijing Conveyi LTD Beijing Beijing Glass Research institute Co. LtdBeijing Beijing institute of Technology Beijing Beijing Normal university Beijing Brown university ProvidenceRI Budker institute of Nuclear Physics Novosibirsk Cadi Ayyad university Laboratory of Fundamental and Applied PhysicsPolydisciplinary FacultyMarrakech Cairo university Giza Center for Theory and Computation National Tsing Hua UniversityHsinchu Central china Normal university WuhanHubei Central South university ChangshaHunan Centro de Fisica Teorica de Particulas Universidade Tecnica de LisboaLisboa Chengdu KaitengSifang Digital Radio&TV Equipment Co. LtdChengduSichuan china academy of engineering physics MianyangSichuan china building materials academy Beijing china Center of Advanced Science and Technology Beijing china institute of Atomic Energy Beijing china Jiliang university HangzhouZhejiang china Nuclear Instrument CO. LTDBeijing china university of Geosciences Beijing china university of Geosciences WuhanHubei china university of Mining and Technology XuzhouJiangsu china West Normal university NanchongSichuan Chongqing university Department of PhysicsChongqing Chulalongkorn university Bangkok City university of Hong Kong Department of PhysicsHong Kong Cockcroft institute Daresbury Cornell university IthacaNY CPPM(AMU/IPhU&CNRS/INP) Marseille Dalian Minzu university DalianLiaoning Dalian university of Technology Department of PhysicsDalian Deutsches Elektronen-Synchrotron DESY Hamburg Dzhelepov Laboratory of Nuclear Problems of Joint institute for Nuclear Research(DLNP JINR) Dubna East china university Of Science And Technol

The Circular Electron Positron Collider(CEPC)is a large scientific project initiated and hosted by china,fostered through extensive collaboration with international *** complex comprises four accelerators:a 30 GeV Linac,a 1.1 GeV Damping Ring,a Booster capable of achieving energies up to 180 GeV,and a Collider operating at varying energy modes(Z,W,H,and tt).The Linac and Damping Ring are situated on the surface,while the subterranean Booster and Collider are housed in a 100 km circumference underground tunnel,strategically accommodating future expansion with provisions for a potential Super Proton Proton Collider(SPPC).The CEPC primarily serves as a Higgs *** its baseline design with synchrotron radiation(SR)power of 30 MW per beam,it can achieve a luminosity of 5×10^(34)cm^(-2)s^(-1)per interaction point(IP),resulting in an integrated luminosity of 13 ab^(-1)for two IPs over a decade,producing 2.6 million Higgs *** the SR power to 50 MW per beam expands the CEPC's capability to generate 4.3 million Higgs bosons,facilitating precise measurements of Higgs coupling at sub-percent levels,exceeding the precision expected from the HL-LHC by an order of *** Technical Design Report(TDR)follows the Preliminary Conceptual Design Report(Pre-CDR,2015)and the Conceptual Design Report(CDR,2018),comprehensively detailing the machine's layout,performance metrics,physical design and analysis,technical systems design,R&D and prototyping efforts,and associated civil engineering ***,it includes a cost estimate and a preliminary construction timeline,establishing a framework for forthcoming engineering design phase and site selection *** is anticipated to begin around 2027-2028,pending government approval,with an estimated duration of 8 *** commencement of experiments and data collection could potentially be initiated in the mid-2030s.

关键词： initiated exceeding precise

Ether-/Ester-/Fluorine-Rich Binding Emulsion Formula for Lithium-Ion Batteries

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engineering 2022年第12期19卷 199-206页

作者： Xianqing Zeng Donglin Han Zeheng Li Hongxun wang Gu Wu Yong deng Kai Liu Li Xie Chengdu Liang Min Ling Yuchuan Huang china Tobacco Sichuan Industrial Co. Ltd.Chengdu 610066China Sichuan Sanlian New Material Co. Ltd.Chengdu 610041China Key Laboratory of Biomass Chemical engineering of the Ministry of Education College of Chemical and Biological EngineeringZhejiang UniversityHangzhou 310027China School of Metallurgy and Environment Central South UniversityChangsha 410083China

Practical application of a Si anode in a high-energy-density battery cannot be achieved due to the huge volume expansion of these *** have focused on binders of the anode to restrict volume expansion in order to address this issue,as the hydrogen bonds and mechanical properties of binders can be used to enhance adhesion and accommodate the volume changes of a Si ***,we comprehensively consider binders’hydrogen bonds,mechanical properties,stability,and compatibility with the electrolyte solution,and design an ether-/ester-/fluorine-rich composite polymer,named P(TFEMAco-IBVE).The proposed binder formula possesses outstanding stability,adhesion,and mechanical strength;moreover,it can accommodate the dramatic volume changes of a Si electrode and exhibits excellent electrochemical performance,achieving a high areal capacity of about 5.4 mA·h·cm^(-2).This novel polymer design may be applied to other electrode materials in the next generation of lithium-ion batteries.

关键词： Silicon anode Emulsion copolymerization Fluorine atom Ether Ester

Synergistic antibacterial photocatalytic and photothermal properties over bowl-shaped TiO_(2)nanostructures on Ti-19Zr-10Nb-1Fe alloy

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Regenerative Biomaterials 2022年第1期9卷 271-279页

作者： Yan Wu Zichao deng Xueying wang Aihua Chen Yan Li School of Materials Science and engineering Beihang UniversityBeijing 100191China Beihang hangzhou Innovation institute Yuhang Beihang UniversityHangzhou 310023China Biomaterials Laboratory of the Medical Device Inspection institute National Institutes for Food and Drug ControlBeijing 102629China Beijing Advanced Innovation Centre for Biomedical engineering Beihang UniversityBeijing 100191China

As implant substitutes are increasingly applied to the clinic,the infection caused by implants has become one of the most common complications,and the modification of the antibacterial function of the implant can reduce such *** this work,a well-defined bowl-shaped nanostructure coating with photocatalytic and photothermal synergistic antibacterial properties was prepared on Ti-19Zr-10Nb-1Fe(TZNF)*** coating is obtained by spin-coating and sintering TiO_(2)precursors templated from self-assembled microspheres of polystyrenepoly(4-vinylpyridine)(PS-P4VP)amphiphilic block polymer on TZNF ***-P4VP provides the bowl-shaped TiO_(2)nanostructures doped with C,N elements,reducing the band-gap of TiO_(2),which can absorb near-infrared(NIR)light to release reactive oxygen species and produce photothermal *** bowl structure is expected to enhance the utilization of light via the reflection in the confined *** bowl-shaped surface has 100%antibacterial rates after 30 min of NIR light *** addition to antibacterial properties,the bowl-shaped surface has better hydrophilicity and protein adsorption *** amount of protein adsorbed on TZNF with the bowl-shaped structures was six times that of ***,the bowl-shaped nanostructure can promote the proliferation and adhesion of osteoblasts,the cell proliferation rate was increased by 10–30%.

关键词： bowl-shape TiO_(2) Ti-19Zr-10Nb-1Fe alloy antibacterial photocatalytic photothermal