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AI for organic and polymer synthesis

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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 {2. Jiaxiao Chen Lebin Su Shuo-Qing zhang Siyuan Liu Xu Huang Yi-{2. 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

Synthesis and Crystal Structure of [H-amp]4[Mo8O2.（DMF）2.·2.2. （amp=2.Amino-6-methyl-pyridine）

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Chinese Journal of Structural chemistry 2004年第1期 19-24页

作者： CHEN Zhen-Feng LIU Bing LIANG hong② HU Rui-Xiang (college of {2. and Chemical Engineering, Guangxi Normal university, Guilin 541004, china) zhou Zhong-Yuan (Institute of Organic {2., The Chinese Academy of sciences, Chengdu 610041, china)

The reaction of MoO2.acac)2.with 2.amino-6-methyl-pyridine (amp) in the mixed solvent of DMF (N,N-dimethylformamide) and water affords the title complex [H-amp]4- [Mo8O2.(DMF)2.2.2. which was characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction analysis with the following crystallographic data: C30H54Mo8N10O30, Mr = 1802.35, monoclinic, P2./n, a = 8.631(1), b = 2..2.0(3), c = 13.351(2. ? b = 104.688(3), V = 2.04.2.7) 3, Z = 2. Dc = 2.2.3 g/cm3, m =1.890 mm-1 and F(000) = 1760. The final R = 0.02.1 and wR = 0.062. for 4935 observed reflections with I > 2.(I). X-ray structure analysis has confirmed the existence of g-[Mo8O2.]4- anion in the molecule. Eight MoO6 distorted octahedra share edges with short terminal MoO bonds from 1.691(3) to 1.749(2. ? medium bonds from 1.868(2. to 1.965(2. ?and long bonds from 2.059(2. to 2.450(2. ? In the terminal site there exist two DMF ligands bound to the Mo atom through O atoms with the MoODMF bond length of 2.166(3) ? affording a bond strength of 0.433. A three-dimensional network structure was formed through hydrogen bonds.

关键词： octamolybdate synthesis crystal structure

Study of OCDs Reliability Estimation System Based on Bio-Immunology

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Journal of Bionic Engineering 2009年第3期6卷 306-310页

作者： Dan-e Wu~1 Qiu-zhan zhou~1 Ping-ping Liu~2.He-bin zhang1.college of Communication Engineering,Jilin university,Changehun 13002.,P.R.china2.Department of Computer Science and Technology,Jilin university,Changchun 130012.P.R.china [a]college of Communication Engineering Jilin University Changchun 130022 P. R. China [b]Department of Computer Science and Technology Jilin University Changchun 130012 P. R. China

We introduce the relationship between excess noise in Optoelectronic Coupled Devices (OCDs) and their interior defects and explain how low-fiequency noise can be used to estimate their *** concepts from the biological immune system and its process of identifying invaders,we present a system for estimation of the reliability of *** system has expressions for the antigen (excess noise),lymphocyte (criterion) and the role of the lymphocyte eliminating unreliable devices. A genetic algorithm was used to estimate the components parameters of the noise spectrum for estimating the reliability of *** experimental results demonstrated that this method is reliable,adaptable and practical.

关键词： low-frequency noise artificial immunity genetic algonthm device reliability

Nano Au/TiO_2.hollow microsphere membranes for the improved sensitivity of detecting specific DNA sequences related to transgenes in transgenic plants

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Science china chemistry 2008年第11期51卷 1066-1073页

作者： zhanG YongChun, YANG Tao, zhou Na, zhanG Wei & JIAO Kui college of chemistry and Molecular Engineering, Qingdao university of Science and Technology, Qingdao 2.6042. china 1. college of chemistry and Molecular Engineering Qingdao University of Science and Technology Qingdao 266042 China

Gold nanoparticles (nano Au)/titanium dioxide (TiO2. hollow microsphere membranes were prepared on the carbon paste electrode (CPE) for enhancing the sensitivity of DNA hybridization detection. The immobilization of nano Au and TiO2.microsphere was investigated with cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The hybridization events were monitored with EIS us-ing [Fe(CN)6]3-/4- as indicator. The sequence-specific DNA of the 35S promoter from cauliflower mosaic virus (CaMV35S) gene was detected with this DNA electrochemical sensor. The dynamic detection range was from 1.0×10-12.to 1.0×10-8 mol/L DNA and a detection limit of 2.3×10-13 mol/L could be ob-tained. The polymerase chain reaction (PCR) amplification of the terminator of nopaline synthase (NOS) gene from the real sample of a kind of transgenic soybean was also satisfactorily detected.

关键词： Au nanoparticle TiO_2.hollow microsphere DNA electrochemical biosensor CaMV35S gene NOS gene

Diagnostic Classification of Normal Persons andCancer Patients by Using Neural NetworkBased on Trace Metal Contents in Serum Samples

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Chemical Research in Chinese Universities 2001年第2期17卷 153-158页

作者： zhanG Zhuo-yong, hong Zhe, {2. Hua-lan and LIU Si-dong (Faculty of chemistry, Northeast Normal university, Changchun 13002., P. R. china Chemical Engineering Department, Dandong college, Dandong 118003, P. R. china) NE Normal Univ Fac Chem Changchun 130024 Peoples R China Dandong Coll Dept Chem Engn Dandong 118003 Peoples R China

Artificial neural network with the back-propagation (BP-ANN) approach was applied to the classification of normal persons and various cancer patients based on the elemental contents in serum samples. This method was verified by the cross-validation method. The effects of the net- work parameters were investigated and the related problems were discussed. The samples of 72. 42. and 52.for lung, liver, and stomach cancer patients and normal persons, respectively, were used for the classification study. About 95% of the samples can be classified correctly. There- fore, the method can be used as an auxiliary means of the diagnosis of cancer.

关键词： Artificial neural network Classification Trace element Cancer

Ultra-homogeneous dense Ag nano layer enables long lifespan solid-state lithium metal batteries

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Journal of Energy chemistry 2024年第9期96卷 110-119页

作者： Yaning Liu Tianqi Yang Ruyi Fang Chengwei Lu Ruojian Ma Ke Yue Zhen Xiao Xiaozheng zhou Wenkui zhang Xinping He Yongping Gan Jun zhang Xinhui Xia hui Huang Xinyong Tao Yang Xia college of Materials Science and Engineering Zhejiang University of TechnologyHangzhou 310014ZhejiangChina Key Laboratory of Rare Earth Optoelectronic Materials and Devices of Zhejiang Province Institute of Optoelectronic Materials and DevicesChina Jiliang UniversityHangzhou 310018ZhejiangChina

The unstable electrolyte/lithium(Li)anode interface has been one of the key challenges in realizing high energy density solid-state lithium metal batteries(LMBs)***,a dense and uniform silver(Ag)nano interlayer with a thickness of∼35 nm is designed accurately by magnetron sputtering technology to optimize the electrolyte/Li anode *** Ag nano layer reacts with Li metal anode to in-situ form Li-Ag alloy,thus enhancing the physical interfacial contact,and further improving the interfacial wettability and *** particular,the Li-Ag alloy is inclined to form AgLi phase proved by cryo-TEM and DFT,effectively preventing SN from continuously“attacking”the Li metal anode due to the lower adsorption of succinonitrile(SN)molecules on AgLi than that of pure Li metal,thereby significantly reinforcing the interfacial ***,the enhanced physical and chemical stability of electrolyte/Li anode interface promotes the homogeneous deposition of Li^(+)and inhibits the dendrite *** Li-symmetric cell maintains stable operation for up to 1700 h and the cycling stability of LiFePO_(4)|SPE|Li full cell is remarkably improved at room temperature(capacity retention rate of 91.9%for 2.0 cycles).This work opens an effective way for accurate and controllable interface design of long lifespan solid-state LMBs.

关键词： Silvernano layer Poly(ethylene oxide) Solid polymer electrolyte Succinonitrile Lithium metal battery

Ce-modified USY zeolite catalysts for catalytic oxidation of chlorinated VOCs:Effect of the location of CeO2.and its synergistic effect with USY zeolite

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Journal of Rare Earths 2024年第11期42卷 2068-2077页

作者： Xiaolin Guo Zhiming Li Ang zhou Yijun Shi Yong Wang Renxian zhou Institute of Catalysis Zhejiang University college of Materials and chemistry China Jiliang University

The catalytic behavior of a catalyst for chlorine-containing volatile organic compounds（CVOCs） oxidation largely depends on the synergistic interaction between the oxidizing and acidic *** the present work,two catalysts with different distributions of CeO2.n the inner and outer surfaces of 4.0Ce-USY-ex and 4.0Ce-USY-dp（USY zeolite） were prepared respectively by ion exchange and deposition methods,with a purpose of finding out how the location of the oxidation sites（CeO2. influence its synergistic effect with the acidic sites of *** results show that 4.0Ce-USY-ex is much more active for catalytic degradation of 1,2.dichloroethane（DCE）,while 4.0Ce-USY-dp catalyst exhibit higher catalytic degradation activity for other structured CVOCs(dichloromethane（DCM）,trichloroethylene（TCE）,chlorobenzene（CB）).CeO2.n 4.0Ce-USY-ex catalyst mainly disperses in the pore channels of USY zeolite,and there are many strong acid centers on the surface,which is conducive to the dechlorination conversion of ***,CeO2.n 4.0Ce-USY-dp catalyst is mainly distributed on the outer surface of USY and has strong oxidation ability,which contributes to the deep oxidation of ***,the presence of a large number of strong acid centers on the catalyst surface of 4.0Ce-USY-ex catalysts leads to severe accumulation of surface carbon species and significantly decreases its stability towards ***,a large number of active oxygen species on the surface of 4.0Ce-USY-dp and CeO2.atalysts are beneficial to the deep oxidation of DCE,reducing the formation of surface carbon and thus improving the stability of the ***,the influence of the location of the oxidation sites on its synergistic effect with the acidic sites was established in the present work,which could provide some new ideas for the rational design of CVOCs degradation catalyst with appropriate distribution of active sites.

关键词： CeO2 CVOCs oxidation Location Rare earths Synergistic effect USY

Reversibly sensitizing-storing-releasing ^(1)O_(2. within a single platinum(Ⅱ)-acetylide-based metallacycle molecule via laser power modulation

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Science china chemistry 2024年第2期67卷 604-611页

作者： Ruyi zhou Wen Lv Bo Li Bo Yu Sudi zhang Yucheng zhou Shujuan Liu Qiang Zhao State Key Laboratory of Organic Electronics and Information Displays&Jiangsu Key Laboratory for Biosensors Institute of Advanced Materials(IAM)&Institute of Flexible Electronics(Future Technology)Nanjing University of Posts and Telecommunications(NUPT)Nanjing210023China college of Electronic and Optical Engineering&college of Flexible Electronics(Future Technology) Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and DevicesNanjing University of Posts and Telecommunications(NUPT)Nanjing210023China

Tumor hypoxia severely limits the therapeutic efficacy of photodynamic therapy(PDT) for solid tumors,which is highly dependent on tissue oxygen *** this study,we developed a platinum(Ⅱ)-acetylide-based metallacycle compound bearing six 1,4-dimethylnaphthalenes(DMN) groups,and controlled the photodynamic and photothermal effects of the compound by adjusting the power of 730 nm laser to achieve reversible sensitization,storage and release of 1~O_(2. within a single *** compound formed nanoparticles by self-assembly and exhibited good water solubility and *** laser irradiation,the strong spin-orbit coupling of platinum atoms in the metallacycle facilitated 1~O_(2. *** produced 1~O_(2. was captured by the DMN carriers and transported into the hypoxic tumor,where 1~O_(2. release was triggered owing to the good photothermal effect of the extended conjugation of the *** therapy,the metallacycle serving as a photosensitizer,1~O_(2. carrier,and photothermal reagent,achieved the synergistic therapy of PDT/PTT,demonstrating the versatility of the *** study proposes a new strategy to develop phototherapy agents that are suitable for hypoxic tumors.

关键词： metallacycles singlet oxygen endoperoxides near-infrared absorption synergistic treatment

SYNTHESIS AND CHARACTERIZATION OF A NOVEL BLUE LIGHT EMITTING ROD-COIL DIBLOCK OLIGOMER

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Chinese Journal of Polymer Science 2002年第5期20卷 401-407页

作者： Lifang Yang Haifeng He hongqing Cao Xinhua Wan Qi-feng zhou Department of Polymer Science & Engineering {2. of chemistry & Molecular Engineering Peking university Beijing 100871, china Peking Univ Coll Chem & Mol Engn Dept Polymer Sci & Engn Beijing 100871 Peoples R China

Four new rod-coil diblock molecules, which had well-defined para-phenylene oligomers (PPP, from biphenyl to quinquephenyl) as rigid segments and poly(ethylene oxide) (PEO, M-w ca. 750) as flexible segments, were synthesized. The chemical structure and the number of repeating unit in PEO coil and PPP rod were characterized by H-1-NMR and MALDI-TOF mass spectrometry. The diblock oligomers showed good solubility in common organic solvents and aggregated in water as characterized by a blue shift in UV-vis absorption spectra, a red shift in emission spectra, quenching of the fluorescence and formation of the microfibrilla and fractal-like structures. The formation of different supramolecular structures meant that this effort might lead to commercial important highly organized functional materials.

关键词： rod-coil diblock oligomer MALDI-TOF mass spectrometry microfibrilla aggregate fractal-like pattern