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Auto Machine Learning Assisted Preparation of Carboxylic Acid by TEMPO-Catalyzed Primary Alcohol Oxidation

Chinese Journal of Chemistry 2023年第2期41卷 143-150页

作者： Jia Qiu Yougen Xu Shimin Su Yadong Gao Peiyuan Yu Zhixiong Ruan Kuangbiao Liao Guangdong Laboratory Animals Monitoring Institute Guangdong Provincial Key Laboratory of Laboratory AnimalsGuangzhouGuangdong 510663China Guangzhou Municipal and Guangdong Provincial Key Laboratory of Molecular Target&Clinical Pharmacology the NMPA and State Key Laboratory of Respiratory DiseaseSchool of Pharmaceutical Sciences and the Fifth Affiliated HospitalGuangzhou Medical UniversityGuangzhouGuangdong 511436China Bioland Laboratory GuangzhouGuangdong 510005China Department of Chemistry Southern University of Science and TechnologyShenzhenGuangdong 518055China Guangzhou Laboratory GuangzhouGuangdong 510320China

Though alcohol oxidations were considered as well-established reactions,selecting productive conditions or predicting reaction yields for unseen alcohols remained as major challenges.Herein,an auto machine learning(ML)model for TEMPO-catalyzed oxida-tion of primary alcohols to the corresponding carboxylic acids is disclosed.A dataset of 3444 data,consisting of 282 primary alco-hols and 45 conditions,were generated using high-throughput experimentation(HTE).With the HTE data and 105 descriptors,a multi-label prediction was performed with AutoGluon(an open-source auto machine learning framework)and KNIME(an open-source data analytics platform).For the independent test of 240 reactions(a full matrix of 20 unseen alcohols and 12 condi-tions),AutoGluon with multi-label prediction for yield prediction(AGMP)gave excellent performance.For external test of 1308 re-actions(consisting of 84 alcohols and 45 conditions),AGMP still afforded good results with R2 as 0.767 and MAE as 4.9%.The model also revealed that the newly generated descriptor(Y/N,classification of the reaction reactivity)was the most relevant descriptor for yield prediction,offering a new perspective to integrate HTE and ML in organic synthesis.

关键词： TEMPO Oxidation Primary alcohols Carboxylic acids AutoGluon

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Involvement and therapeutic implications of airway epithelial barrier dysfunction in type 2 inflammation of asthma

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Chinese Medical Journal 2022年第5期135卷 519-531页

作者： Xiang Dong Mei Ding Jinjin Zhang Ismail Ogülür Yagiz Pat Mübeccel Akdis Yadong Gao Cezmi A.Akdis Department of Allergology Zhongnan Hospital of Wuhan UniversityHubei Province Key Laboratory of Allergy and ImmunologyWuhanHubei 430071China Swiss Institute of Allergy and Asthma Research(SIAF) University of ZurichHerman-Burchard Strasse 9DavosSwitzerland.

Type 2 inflammation is a complex immune response and primary mechanism for several common allergic diseases including allergic rhinitis,allergic asthma,atopic dermatitis,and chronic rhinosinusitis with nasal polyps.It is the predominant type of immune response against helminths to prevent their tissue infiltration and induce their expulsion.Recent studies suggest that epithelial barrier dysfunction contributes to the development of type 2 inflammation in asthma,which may partly explain the increasing prevalence of asthma in China and around the globe.The epithelial barrier hypothesis has recently been proposed and has received great interest from the scientific community.The development of leaky epithelial barriers leads to microbial dysbiosis and the translocation of bacteria to inter-and sub-epithelial areas and the development of epithelial tissue inflammation.Accordingly,preventing the impairment and promoting the restoration of a deteriorated airway epithelial barrier represents a promising strategy for the treatment of asthma.This review introduces the interaction between type 2 inflammation and the airway epithelial barrier in asthma,the structure and molecular composition of the airway epithelial barrier,and the assessment of epithelial barrier integrity.The role of airway epithelial barrier disruption in the pathogenesis of asthma will be discussed.In addition,the possible mechanisms underlying the airway epithelial barrier dysfunction induced by allergens and environmental pollutants,and current treatments to restore the airway epithelial barrier are reviewed.

关键词： Airway epithelial barrier Type 2 inflammation Asthma Allergen Environmental pollutants

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Theoretical advances of the structures and catalytic activities of small-sized gold nanoclusters

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Chinese Science Bulletin 2014年第3期59卷 239-246页

作者： yadong Li Yi gao Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology Shanghai Institute of Applied PhysicsChinese Academy of Sciences University of Chinese Academy of Sciences

Gold nanoclusters exhibit extraordinary catalytic activities,but the dominating factor is still unclear due to the complexity of the structures.In this review,we briefly summarized the recent theoretical progress on their structures and catalytic activities.Combining the experimental and theoretical efforts,the structures of small-sized gold clusters have been explored systematically.Based on the determined structures,factors that influence the catalytic capabilities of small-sized gold clusters(Au_(16)-Au_(35))are studied using CO oxidation asa probe.The preadsorption energies of CO and O_2are found strongly correlated with catalytic activities,which could be affected by the clusters'geometries,sizes,and charge distributions.In addition,the presence of water could significantly lower the activation energy barrier of O_2 dissociation to enhance the clusters'catalytic activities.

关键词：催化活性金团簇小尺寸结构 CO氧化催化能力几何形状电荷分布

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Hyper-Heuristic Task Scheduling Algorithm Based on Reinforcement Learning in Cloud Computing

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Intelligent Automation & Soft Computing 2023年第8期37卷 1587-1608页

作者： Lei Yin Chang Sun Ming gao yadong Fang Ming Li Fengyu Zhou School of Control Science and Engineering Shandong UniversityJinan250061ShandongChina School of Software Shandong UniversityJinan250101ShandongChina Academy of Intelligent Innovation Shandong UniversityShunhua RoadJinan250101ShandongChina Inspur Cloud Information Technology Co. Ltd.Inspur GroupJinan250101ShandongChina

The solution strategy of the heuristic algorithm is pre-set and has good performance in the conventional cloud resource scheduling process.However,for complex and dynamic cloud service scheduling tasks,due to the difference in service attributes,the solution efficiency of a single strategy is low for such problems.In this paper,we presents a hyper-heuristic algorithm based on reinforcement learning(HHRL)to optimize the completion time of the task sequence.Firstly,In the reward table setting stage of HHRL,we introduce population diversity and integrate maximum time to comprehensively deter-mine the task scheduling and the selection of low-level heuristic strategies.Secondly,a task computational complexity estimation method integrated with linear regression is proposed to influence task scheduling priorities.Besides,we propose a high-quality candidate solution migration method to ensure the continuity and diversity of the solving process.Compared with HHSA,ACO,GA,F-PSO,etc,HHRL can quickly obtain task complexity,select appropriate heuristic strategies for task scheduling,search for the the best makspan and have stronger disturbance detection ability for population diversity.

关键词： Task scheduling cloud computing hyper-heuristic algorithm makespan optimization

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How to manage a task-oriented virtual assistant software project:an experience report

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Frontiers of Information Technology & Electronic Engineering 2022年第5期23卷 749-762页

作者： Shuyue LI Jiaqi GUO Yan gao Jianguang LOU Dejian YANG Yan XIAO yadong ZHOU Ting LIU Faculty of Electronic and Information Engineering Xi'an Jiaotong UniversityXi'an 710049China Microsoft Research Asia Beijing 100080China

Task-oriented virtual assistants are software systems that provide users with a natural language interface to complete domain-specific tasks.With the recent technological advances in natural language processing and machine learning,an increasing number of task-oriented virtual assistants have been developed.However,due to the well-known complexity and difficulties of the natural language understanding problem,it is challenging to manage a task-oriented virtual assistant software project.Meanwhile,the management and experience related to the development of virtual assistants are hardly studied or shared in the research community or industry,to the best of our knowledge.To bridge this knowledge gap,in this paper,we share our experience and the lessons that we have learned at managing a task-oriented virtual assistant software project at Microsoft.We believe that our practices and the lessons learned can provide a useful reference for other researchers and practitioners who aim to develop a virtual assistant system.Finally,we have developed a requirement management tool,named SpecSpace,which can facilitate the management of virtual assistant projects.

关键词： Experience report Software project management Virtual assistant Machine learning

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过敏原免疫治疗在过敏性哮喘预防中的作用

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中华预防医学杂志 2023年第9期57卷 1309-1315页

作者：梁慧玲高亚东武汉大学中南医院过敏反应科武汉430071 浙江大学医学院附属第一医院变态反应科杭州310003

过敏性哮喘的患病率呈增长趋势,影响患者生活质量、危及生命,带来巨大的社会和经济负担。过敏原免疫治疗(allergen immunotherapy,AIT)是唯一有可能改变“过敏进程”的对因治疗手段,目前已经广泛用于过敏性鼻炎、结膜炎的治疗,在过敏性... 详细信息

过敏性哮喘的患病率呈增长趋势,影响患者生活质量、危及生命,带来巨大的社会和经济负担。过敏原免疫治疗(allergen immunotherapy,AIT)是唯一有可能改变“过敏进程”的对因治疗手段,目前已经广泛用于过敏性鼻炎、结膜炎的治疗,在过敏性哮喘治疗中的作用和地位也逐渐获得认可。有研究显示,AIT可能对过敏性哮喘的发生发展具有一定的预防作用。本文对过敏性哮喘三级预防概念进行阐述,并就AIT在过敏性哮喘三级预防中的具体作用进行归纳分析,为过敏性哮喘的防控提供参考。

关键词：过敏原免疫治疗过敏性哮喘预防

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Geological context and vents morphology in the ultramafic-hosted Tianxiu field, Carlsberg Ridge

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Acta Oceanologica Sinica 2023年第9期42卷 62-70页

作者： Jin Liang Chunhui Tao Xiangxin Wang Cheng Su Wei gao yadong Zhou Weikun Xu Xiaohe Liu Zhongjun Ding Key Laboratory of Submarine Geosciences Ministry of Natural ResourcesHangzhou 310012China Second Institute of Oceanography Ministry of Natural ResourcesHangzhou 310012China School of Oceanography Shanghai Jiao Tong UniversityShanghai 200030China National Deep Sea Center Qingdao 266237China School of Earth Sciences Zhejiang UniversityHangzhou 310027China Ocean College Zhejiang UniversityZhoushan 316021China

The Tianxiu hydrothermal field(TXHF) located on Carlsberg Ridge is one of the few active ultramafic-hosted venting systems known in the Indian Ocean. Despite numerous investigations, there is limited understanding of its sulfide structure morphology, and the factors controlling the formation of TXHF are poorly understood. In this study, we conducted detailed seafloor mapping using visual data obtained by dives using the human-occupied vehicle(HOV) Jiaolong. The TXHF is found to be an active, off-axis, ultramafic-hosted, high-temperature hydrothermal area in which serpentine peridotite is exposed. Two main hydrothermal sites were identified, i.e., P and Y, both of which feature a complex of chimneys and beehive diffusers constituting a “chimney jungle” and isolated large steep-sided structures developed on flat-lying sulfide mounds. In addition, some sporadic inactive chimneys and outcrops of hydrothermal deposits were noted. The chimneys are rich in Fe and Zn sulfide, and lack the central fluid channel formed by focused high-temperature fluid flow. Hydrothermal venting at TXHF is likely related to low-angle detachment faults that focus and transport hydrothermal fluids away from a heat source along the valley wall. Our results complement and expand upon previous works concerning sulfide chimney morphology and their corresponding mineral paragenesis in ultramafic-hosted hydrothermal systems in the Indian Ocean and further our understanding of modern seafloor hydrothermal systems.

关键词： hydrothermal activity sulfide accumulation morphology ultramafic-hosted Carlsberg Ridge

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Comparison of Ozone and PM2.5 Concentrations over Urban,Suburban,and Background Sites in China

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Advances in Atmospheric Sciences 2020年第12期37卷 1297-1309,I0001-I0004页

作者： Lan gao Xu YUE Xiaoyan MENG Li DU yadong LEI Chenguang TIAN Liang QIU Climate Change Research Center Institute of Atmospheric PhysicsChinese Academy of SciencesBeijing 100029China University of Chinese Academy of Sciences Beijing 100049China Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control Collaborative Innovation Center of Atmospheric Environment and Equipment TechnologySchool of Environment Science and EngineeringNanjing University of Information Science&TechnologyNanjing 210044China China National Environmental Monitoring Center Beijing 100012China School of Atmospheric Sciences Chengdu University of Information and TechnologyChengdu 610225China

Surface ozone(O3)and fine particulate matter(PM2.5)are dominant air pollutants in China.Concentrations of these pollutants can show significant differences between urban and nonurban areas.However,such contrast has never been explored on the country level.This study investigates the spatiotemporal characteristics of urban-to-suburban and urban-tobackground difference for O3(Δ[O3])and PM2.5(Δ[PM2.5])concentrations in China using monitoring data from 1171 urban,110 suburban,and 15 background sites built by the China National Environmental Monitoring Center(CNEMC).On the annual mean basis,the urban-to-suburbanΔ[O3]is−3.7 ppbv in Beijing-Tianjin-Hebei,1.0 ppbv in the Yangtze River Delta,−3.5 ppbv in the Pearl River Delta,and−3.8 ppbv in the Sichuan Basin.On the contrary,the urban-to-suburbanΔ[PM2.5]is 15.8,−0.3,3.5 and 2.4μg m^−3 in those areas,respectively.The urban-to-suburban contrast is more significant in winter for bothΔ[O3]andΔ[PM2.5].In eastern China,urban-to-background differences are also moderate during summer,with−5.1 to 6.8 ppbv forΔ[O3]and−0.1 to 22.5μg m^−3 forΔ[PM2.5].However,such contrasts are much larger in winter,with−22.2 to 5.5 ppbv forΔ[O3]and 3.1 to 82.3μg m^−3 forΔ[PM2.5].Since the urban region accounts for only 2%of the whole country’s area,the urban-dominant air quality data from the CNEMC network may overestimate winter[PM2.5]but underestimate winter[O3]over the vast domain of China.The study suggests that the CNEMC monitoring data should be used with caution for evaluating chemical models and assessing ecosystem health,which require more data outside urban areas.

关键词： ozone PM2.5 urban suburban background

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优化就诊流程提供高效医疗服务

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继续医学教育 2023年第8期37卷 165-168页

作者：高亚东天津市眼科医院门诊办公室天津300020

二十大报告中关于卫生健康工作的重要论述要求推进健康中国建设。人民健康是民族昌盛和国家强盛的重要标志,要把保障人民健康放在优先发展的战略位置。怎样为患者优化就诊流程,提供高效的医疗服务,是解决患者“看病难”问题的重要环节... 详细信息

二十大报告中关于卫生健康工作的重要论述要求推进健康中国建设。人民健康是民族昌盛和国家强盛的重要标志,要把保障人民健康放在优先发展的战略位置。怎样为患者优化就诊流程,提供高效的医疗服务,是解决患者“看病难”问题的重要环节。笔者基于当前医院门诊流程现状,掌握优化医院门诊流程的意义和内涵,并对门诊流程优化过程中出现的就医流程繁琐、挂号难、就诊等待时间长、导医服务不周到、医患沟通不顺畅等问题进行总结。医院通过灵活开展门诊管理工作、改进挂号模式、减少就诊等待时间、提升医务人员对患者的服务水平、加强医德医风管理等方式来优化门诊流程,将多举措优化门诊流程前后的数据进行对比,对比后发现优化门诊流程能够切实推动医院门诊服务体系逐步完善,提高服务效率和质量,提升患者的就医满意度和获得感。

关键词：优化就诊流程高效医疗服务门诊管理水平

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Clinical and functional comparison of dynamic hip screws and intramedullary nails for treating proximal femur metastases in older individuals

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Chinese Journal of Cancer Research 2020年第3期32卷 395-402页

作者： Hua gao Xiaodong Bai Wentao Chen yadong Li Liang Zhao Changgui Liu Zhenyu Liu Baojun Wang Department of Orthopaedics Beijing Friendship HospitalCapital Medical UniversityBeijing 100050China

Objective:To compare the outcomes of dynamic hip screws(DHS)and intramedullary nailing(IMN)in the treatment of extra-capsular metastatic carcinoma of the proximal femur.Methods:A retrospective case analysis method was used to examine data of patients with proximal metastatic cancer of the femur who were treated with internal fixation in Department of Orthopaedics,Beijing Friendship Hospital,from January 2007 to December 2018.Blood loss,postoperative pain,functional score,length of stay,and survival rates were compared,and postoperative complications were assessed.Results:Complete follow-up data were available for 33 patients.The mean follow-up period was 12.2±3.6(range:9-32)months and the average age was 72.3±4.7(range:59-83)years old.There were 20 females and 13 males.Twenty-three patients had undergone IMN and 10 DHS,according to bone defects and the patient’s overall condition.The median survival time was 10 months in the IMN group and 11 months in the DHS group.Duration of surgery(t=-7.366,P<0.001)and length of hospital stay(t=-3.509,P<0.001)differed significantly between the two groups.There was one case of breakage of internal fixation in the IMN group.Conclusions:There was no significant difference between DHS and IMN in terms of surgical efficacy.IMN and DHS were different in terms of surgical time and hospital stay.However,due to the limited number of cases in this study,multi-factor analysis has not been performed and needs to be further verified in future analysis.When developing a surgical plan,it is recommended to consider the patient’s condition and the surgeon’s experience.

关键词： Proximal femur bone metastatic cancer dynamic hip screw(DHS) intramedullary nail(IMN) bone cements

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