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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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Quercetin inhibits truncated isoform of dopamine-and cAMP-regulated phosphoprotein as adjuvant treatment for trastuzumab therapy resistance in HER2-positive breast cancer

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food Science and Human Wellness 2024年第5期13卷 2653-2667页

作者： Han-Sheng Chang Tzu-Chun Cheng Shih-Hsin Tu Chih-Hsiung Wu You-Cheng liao Jungshan Chang Min-Hsiung Pan Li-Ching Chen Yuan-Soon Ho Department of Biological Science&Technology College of Life SciencesChina Medical UniversityTaichung 406TaiwanChina Institute of Biochemistry and Molecular Biology College of Life SciencesChina Medical UniversityTaichung 406TaiwanChina Department of Surgery School of MedicineCollege of MedicineTaipei Medical UniversityTaipei 110TaiwanChina Department of Surgery Taipei Medical University HospitalTaipei 110TaiwanChina Graduate Institute of Medical Sciences College of MedicineTaipei Medical UniversityTaipei 110TaiwanChina Institute of food Sciences and Technology National Taiwan UniversityTaipei 106TaiwanChina

Trastuzumab resistance is one of the causes of poor prognosis in patients with human epidermal growth factor receptor 2(HER2)-positive(HER2+)breast cancer(BC).The truncated isoform of dopamine-and cAMPregulated phosphoprotein(t-DARPP)has been reported to be involved in trastuzumab therapy resistance and promoting tumor *** evaluate the t-DARPP expression in BC,paired tumors and surrounding normal tissues were analyzed by real-time polymerase chain reaction and confirmed higher DARPP-32 kDa family mRNA expression in HER2+BC tumor *** established 2 patient-derived xenografts(PDx)mice models to test the efficacy of trastuzumab,named model 1(non-responder)and model 2(responder).t-DARPP and p95-HER2 protein-protein interactions were detected in PDx tumor tissue from non-responders using förster resonance energy transfer ***,there is no response from the ***,mechanistic studies using transwell and western blot assays demonstrated that t-DARPP could upregulate epithelial-mesenchymal transition signaling proteins,enhance p95-HER2 expression and promote cell *** found that quercetin effectively reduced t-DARPP expression in HER2+BC *** t-DARPP ShRNA-suppressed cells,quercetin synergistically enhanced trastuzumab-induced apoptotic cell death and G2/M phase *** conclusion,the combination of quercetin and trastuzumab treatment by targeting t-DARPP in HER2+BC patients has the potential as a biomarker for mitigating drug resistance.

关键词： p95-Human epidermal growth factor receptor 2 (HER2) HER2-positive breast cancer Quercetin Trastuzumab resistance Truncated isoform of dopamine-and cAMPregulated phosphoprotein

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Analysis of Bright Source Hardness Ratios in the 4 yr Insight-HxMT Galactic Plane Scanning Survey Catalog

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Research in Astronomy and Astrophysics 2024年第2期24卷 154-170页

作者： Chen Wang Jin-Yuan liao Ju Guan Yuan Liu Cheng-Kui Li Na Sai Jing Jin Shuang-Nan Zhang Key Laboratory of Space Astronomy and Technology National Astronomical ObservatoriesChinese Academy of SciencesBeijing 100101China University of Chinese Academy of Sciences Beijing 100049China Key Laboratory of Particle Astrophysics Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China Department of Astronomy School of Physics and TechnologyWuhan UniversityWuhan 430072China WHU-NAOC Joint Center for Astronomy Wuhan UniversityWuhan 430072China

We conduct a statistical analysis of the hardness ratio(HR)for bright sources in the 4 yr Galactic Plane Scanning Survey catalog of *** on the stable(variable)flux.f.(s)(f_(v))or spectrum S_(s)(S_(v))of each source,the bright sources are classified into three groups:f_(v)&S_(v),f_(v)&S_(s),and f_(s)&_(s).Our study of the HR characteristics in different types of sources reveals that accretion-powered neutron star(NS)low-mass x-ray binaries(LMxBs)exhibit softer energy spectra than NS high-mass x-ray binaries(HMxBs),but harder energy spectra than black hole binaries in most *** difference is probably due to their different magnetic field ***,fv&Sv LMxBs tend to be harder than fv&Ss LMxBs below 7 keV,while the opposite is true for *** results suggest that LMxBs may dominate unclassified sources,and NS binaries are likely to be the primary type of x-ray binaries with ambiguous compact *** comparing the HR of transient sources in their outburst and low-flux states,it is found that the averaged HR of four sources in the two states are roughly comparable within *** also investigate the spatial properties of the three groups and find that fv&Sv sources are mainly located in the longitude of-20°fv&Ss sources cross the Galactic Plane,and fs&Ss sources are predominantly concentrated in 19°f soft x-rays(primarily below 2 keV)in the Galactic Plane.

关键词： catalogs-surveys-methods data analysis-x-rays general

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Inverse design of highly efficient and broadband mode splitter on SOI platform

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Chinese Optics Letters 2024年第1期22卷 59-64页

作者：廖俊鹏田野杨子荣徐豪达唐晨王钰恒张晓伟康哲 Department of Electrical Engineering and Computer Science Ningbo UniversityNingbo 315211China Centre for Optical and Electromagnetic Research College of Optical Science and EngineeringZhejiang UniversityHangzhou 310058China

Mode splitters that directly separate modes without changing their orders are highly promising to improve the flexibility of the mode-division multiplexing *** this paper,we design a high-performance mode splitter on the silicon-oninsulator platform with a compact footprint of 14μm×2.5μm using an inverse design method based on shape *** fabrication of this mode splitter requires only a single lithography step and exhibits good fabrication *** experimental results show that the proposed device exhibits state-of-the-art insertion loss(furthermore,the shape optimization method used is implemented to design a dual-mode(de)multiplexer,and the experimental results fulfill the design objective,demonstrating the excellent generality of the design method in this paper.

关键词： integrated optics inverse design mode splitter

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Effect of grain size on fatigue cracking at twin boundaries in a CoCrfeMnNi high-entropy alloy

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Journal of Materials Science & Technology 2020年第4期39卷 1-6页

作者： A.G.Wang x.H.An J.Gu x.G.Wang L.L.Li W.L.Li M.Song Q.Q.Duan Z.f.Zhang x.Z.liao School of Aerospace Mechanical&Mechatronic EngineeringThe University of Sydne0ySydneyAustralia State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China Materials fatigue and fracture Division Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China Max-Planck-Institut für Eisenforschung Max-Planck-Stra?e 140237 DüsseldorfGermany

The fatigue cracking behavior at twin boundaries(TBs)in a Co Cr fe Mn Ni high-entropy alloy with three different grain sizes was systematically investigated under low-cycle *** of grain size,the change from slip band cracking to TB cracking occurred with increasing the difference in the Schmid factors(DSf)between matrix and ***,the required critical DSf for the transition of the dominant cracking mode decreases with decreasing grain size due to the reduced slip band spacing that increases the impingement sites on the TBs and facilitates the coalescence of defects and voids to initiate TB cracks.

关键词： High-entropy alloy fatigue cracking Twin boundary Slip band Grain size

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技术要素市场发展与技能工资溢价扩大--兼论对扎实推进共同富裕的启示

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西北人口 2024年第1期45卷 87-97页

作者：廖直东代法涛广东财经大学财政税务学院广州510320 河南财经政法大学经济学院郑州450002

在我国基尼系数持续高于国际警戒线的收入分配格局下,技术要素市场发展是否扩大技能工资溢价值得深入研究。在分析技术要素市场发展对创新影响的基础上,从技术要素供给端和需求端两个方面剖析技术要素市场发展引致劳动力需求发生结构性... 详细信息

在我国基尼系数持续高于国际警戒线的收入分配格局下,技术要素市场发展是否扩大技能工资溢价值得深入研究。在分析技术要素市场发展对创新影响的基础上,从技术要素供给端和需求端两个方面剖析技术要素市场发展引致劳动力需求发生结构性变化的机理,进而研究技术要素市场发展扩大技能溢价的理论逻辑。理论分析表明,技术要素市场发展可以破除创新价值链各阶段间的梗阻,促进创新体系内各类参与主体间的良性互动,促进创新活动,进而在技术要素供给端和需求端同时对技能溢价产生扩大效应。具体而言,技术要素市场发展能够促进技术要素的价值实现、增加创新劳动需求和提升创新劳动生产率,进而提高创新劳动者工资水平,不仅如此,技术要素市场发展还能够促使技能偏向型技术进步,进而引起高技能劳动需求的相对增长和高技能劳动生产率的提高,这都将扩大高技能劳动者平均工资与低技能劳动者平均工资间的差距。基于2004~2019年省级面板数据的经验分析证实了技术要素市场发展对技能溢价的扩大效应。这意味着,为了实现共同富裕,在深入推进技术要素市场化配置改革的同时,尤其要注重改革的系统性、整体性和协同性,应该进一步完善教育体制机制,积极维护机会公平,缩小数字鸿沟。研究结果为深入实施创新驱动发展战略、促进经济高质量发展和扎实推进共同富裕提供了政策视野。

关键词：技术市场发展技能溢价工资

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A Pressure-Drop Model for Oil-Gas Two-Phase flow in Horizontal Pipes

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fluid Dynamics & Materials Processing 2021年第2期17卷 371-383页

作者： xinke Yang Shanzhi Shi Hui Zhang Yuzhe Yang Zilong Liu Ruiquan liao Joseph x.f.Ribeiro Engineer Technology Research Institute of xinjiang Oilfield Company Karamay834000China School of Petroleum Engineering Yangtze UniversityWuhan430100China Laboratory of Multiphase Pipe flow of Gas Lift Innovation Center CNPC(Yangtze University)Wuhan430100China Kumasi Technical University KumasiGhana

The accurate prediction of the pressure distribution of highly viscous fluids in wellbores and pipelines is of great significance for heavy oil production and *** flow behavior of high-viscosity fluids is quite different with respect to that of low-viscosity ***,the performances of existing pressure-drop models seem to be relatively limited when they are applied to high-viscosity *** this study,a gas-liquid two-phase flow experiment has been carried out using a 60 mm ID horizontal pipe with air and white *** experimental results indicate that viscosity exerts a significant influence on the liquid holdup and pressure *** the same gas and liquid volume,both the liquid holdup and pressure drop increase with an increase in the *** two existing models,a modified pressure drop method is developed,which is applicable to horizontal pipes for different viscosities and does not depend on the flow *** new method displays a high accuracy in predicting the new experimental data presented here and other published data in literature.

关键词： Horizontal pipe different viscosities pressure drop model gas-liquid two-phase flow

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融合概率类别特征增强的短文本分类

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计算机工程与设计 2024年第7期45卷 2074-2081页

作者：廖列法李奎姚秀江西理工大学信息工程学院江西赣州341000 江西现代职业技术学院院长办公室江西南昌330095

对短文本所含信息量缺乏而导致分类准确度难以提升的问题进行研究,提出一种融合概率类别特征增强的短文本分类网络模型fT_BDCNN。将N-gram处理后产生的N元词典通过Tf-IDf分离出具有概率类别区分度的特征信息(fT模块);将向量化表示后的... 详细信息

对短文本所含信息量缺乏而导致分类准确度难以提升的问题进行研究,提出一种融合概率类别特征增强的短文本分类网络模型fT_BDCNN。将N-gram处理后产生的N元词典通过Tf-IDf分离出具有概率类别区分度的特征信息(fT模块);将向量化表示后的文本信息输入到改进后的特征提取模块中;将两个模块的输出进行特征融合,完成文本分类。实验结果表明,所提模型在THUCNews数据集上的f1值达到91.91%。fT模块可以与现有分类模型进行融合,提升模型的分类性能。

关键词：类别特征增强短文本双池化特征融合统计算法快速分类深度学习

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基于双粒度图的文档级关系抽取

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计算机工程 2024年第10期50卷 164-173页

作者：廖涛张国畅张顺香安徽理工大学计算机科学与工程学院安徽淮南232001 合肥综合性国家科学中心人工智能研究院安徽合肥230000

文档级关系抽取是指在非结构性文本中抽取实体对之间的关系。针对当前文档级关系抽取方法未能充分利用文档语义信息且难以处理文档的噪声干扰问题,提出一种基于双粒度文档图的关系抽取模型,采用一种新型的构图思路以及降噪方法,分别在... 详细信息

文档级关系抽取是指在非结构性文本中抽取实体对之间的关系。针对当前文档级关系抽取方法未能充分利用文档语义信息且难以处理文档的噪声干扰问题,提出一种基于双粒度文档图的关系抽取模型,采用一种新型的构图思路以及降噪方法,分别在句间和句内两个层面进行设计。首先,在句间层面使用修辞语篇关系实体提及关系构建修辞语篇关系图RST-graph,采用异步降噪方式生成粗粒度文档图(CGD-graph),缓解了因实体对的句间关系路径长于句内关系路径造成的结构性误剪枝问题。然后,在句内层面采用依存句法关系对文档中的句子进行解析,构造依存句法树(SDT),增强句内语义信息。最后,将SDT和CGD-graph中存在的公共锚点相连接,构造细粒度文档图(fGD-graph)。实验结果表明,与去噪图推理(DGI)模型相比,该模型的lgn f1值和f1值分别提升了0.40和0.51个百分点,并且在实体对的多标签关系上随着标签数量的增多抽取效果提升较为显著。

关键词：文档级关系抽取双粒度文档图异步降噪修辞语篇关系依存句法关系

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Two sex pheromone receptors for sexual communication in the American cockroach

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Science China(Life Sciences) 2024年第7期67卷 1455-1467页

作者： Na Li Renke Dong Huanchao Zeng Yan Zhang Run Huang Wei Liu fengming Cao Jincong Yu Mingtao liao Jingyou Chen Wenlei Zhang Zejian Huang Jiahui Wang Li Li Shen Zhu Danyan Huang Zining Li xiaoshuai Zhang Dongwei Yuan Nan Chen Yongliang fan Guirong Wang Coby Schal Yufeng Pan Sheng Li Guangdong Provincial Key Laboratory of Insect Developmental Biology and Applied Technology Institute of Insect Science and TechnologySchool of Life SciencesSouth China Normal UniversityGuangzhou 510631China Guangmeiyuan R&D Center Guangdong Provincial Key Laboratory of Insect Developmental Biology and Applied TechnologySouth China Normal UniversityMeizhou 514589China Lingnan Guangdong Laboratory of Modern Agriculture Genome Analysis Laboratory of the Ministry of AgricultureAgricultural Genomics Institute at ShenzhenChinese Academy of Agricultural SciencesShenzhen 518000China State Key Laboratory of Crop Stress Biology for Arid Areas and Key Laboratory of Integrated Pest Management on the Loess Plateau of Ministry of AgricultureNorthwest A&F UniversityYangling 712100China Department of Entomology and Plant Pathology North Carolina State UniversityRaleigh 27695USA The Key Laboratory of Developmental Genes and Human Disease School of Life Science and TechnologySoutheast UniversityNanjing 210096China

Volatile sex pheromones are vital for sexual communication between males and *** of the American cockroach,Periplaneta americana,produce and emit two sex pheromone components,periplanone-A(PA)and periplanone-B(PB).Although PB is the major sex attractant and can attract males,how it interacts with PA in regulating sexual behaviors is still *** this study,we found that in male cockroaches,PA counteracted PB *** identified two odorant receptors(ORs),OR53 and OR100,as PB/PA and PA receptors,***53 and OR100 were predominantly expressed in the antennae of sexually mature males,and their expression levels were regulated by the sex differentiation pathway and nutrition-responsive *** localization of OR53 and OR100 in male antennae further revealed that two types of sensilla coordinate a complex two-pheromone-two-receptor pathway in regulating cockroach sexual *** findings indicate distinct functions of the two sex pheromone components,identify their receptors and possible regulatory mechanisms underlying the male-specific and age-dependent sexual behaviors,and can guide novel strategies for pest management.

关键词： sex pheromone odorant receptor sexual attraction sex differentiation cockroach

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