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Accelerated prediction of Cu-based single-atom alloy catalysts for CO_(2) reduction by machine learning

Green Energy & Environment 2023年第3期8卷 820-830页

作者： Dashuai Wang Runfeng Cao shaogang hao Chen Liang Guangyong Chen Pengfei Chen Yang Li Xiaolong Zou Shenzhen Geim Graphene Center Tsinghua-Berkeley Shenzhen Institute&Tsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen518055China Tencent Shenzhen518054China Shenzhen Key Laboratory of Virtual Reality and Human Interaction Technology Shenzhen Institutes of Advanced TechnologyChinese Academy of SciencesShenzhen518055China Department of Mechanical and Automation Engineering The Chinese University of Hong KongHong Kong999077China Tsinghua-Berkeley Shenzhen Institute Tsinghua UniversityShenzhen518055China

Various strategies,including controls of morphology,oxidation state,defect,and doping,have been developed to improve the performance of Cu-based catalysts for CO_(2) reduction reaction(CO_(2)RR),generating a large amount of data.However,a unified understanding of underlying mechanism for further optimization is still lacking.In this work,combining first-principles calculations and machine learning(ML)techniques,we elucidate critical factors influencing the catalytic properties,taking Cu-based single atom alloys(SAAs)as examples.Our method relies on high-throughput calculations of 2669 CO adsorption configurations on 43 types of Cu-based SAAs with various surfaces.Extensive ML analyses reveal that low generalized coordination numbers and valence electron number are key features to determine catalytic performance.Applying our ML model with cross-group learning scheme,we demonstrate the model generalizes well between Cu-based SAAs with different alloying elements.Further,electronic structure calculations suggest surface negative center could enhance CO adsorption by back donating electrons to antibonding orbitals of CO.Finally,several SAAs,including PCu,AgCu,GaCu,ZnCu,SnCu,GeCu,InCu,and SiCu,are identified as promising CO_(2)RR catalysts.Our work provides a paradigm for the rational design and fast screening of SAAs for various electrocatalytic reactions.

关键词： Cu-based single-atom alloy CO adsorption Machine learning First principles CO_(2)reduction reaction

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Triplex-structure based DNA circuits with ultra-low leakage and high signal-to-noise ratio

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Chinese Chemical Letters 2024年第1期35卷 465-470页

作者： Huan Liu Zhihao Ming Yuanpeng Zhang Qidong Xia hao Hu Ruijie Liu Yuheng Liao Yizhou Liu Xiao Liu Xiaoping Zhang Longjie Li shaogang Wang Xianjin Xiao Institute of Reproductive Health Tongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China Department and Institute of Urology Tongji HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China Department and Institute of Urology Union HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China School of Life Science and Technology Wuhan Polytechnic UniversityWuhan 430030China Department of Laboratory Medicine Tongji hospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China

DNA circuits are powerful tools in various applications such as logical computation,molecular diagnosis and synthetic biology.Leakage is a major problem in constructing complex DNA circuits.It directly affects the output signal and harms the circuit’s performance significantly.In the traditional DNA circuits,the gate complex is a duplex structure.There are insufficient energy barriers to prevent spontaneous detachment of strands,resulting in a leak prone.Herein,we have developed triplex-structure based DNA circuit with ultra-low leakage and high signal-to-noise ratio(SNR).The triplex structure improves the stability in the absence of input.At the same time,the driving force of the strand displacement cascades reduces the influence of the triplex structure on the desired reaction.The SNR of the DNA circuit was increased to 695,while the desired reaction rate remained 90%of the conventional translator circuit.The triplex-structure mediated leakage prevention strategy was further tested at different temperatures and in DNA translator and seesaw circuits.We also constructed modular basic logic gates with a high efficiency and low leakage.On this basis,we further constructed triplex-structure based tertiary DNA logic circuits,and the SNR reached 295,which,to the best of our knowledge,was among the highest of the field.We believe that our scheme provides a novel,valid,and general tool for reducing leakages,and we anticipate that it will be widely adopted in DNA nanotechnology.

关键词： Leakage DNA strand displacement cascades Triplex DNA circuits Molecular programming

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Heterogeneous relational message passing networks for molecular dynamics simulations

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npj Computational Materials 2022年第1期8卷 509-517页

作者： Zun Wang Chong Wang Sibo Zhao Yong Xu shaogang hao Chang Yu Hsieh Bing-Lin Gu Wenhui Duan State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics Tsinghua UniversityBeijingChina Tencent Quantum Lab TencentShenzhenGuangdong518057China Department of Physics Carnegie Mellon UniversityPittsburghPAUSA Frontier Science Center for Quantum Information Beijing100084China RIKEN Center for Emergent Matter Science(CEMS) WakoSaitama351-0198Japan Institute for Advanced Study Tsinghua UniversityBeijing100084China

With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties,machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics,material science,chemistry,and biology.While existing machine learning models have yielded superior performances in many occasions,most of them model and process molecular systems in terms of homogeneous graph,which severely limits the expressive power for representing diverse interactions.In practice,graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems.Thus,we propose the heterogeneous relational message passing network(HermNet),an end-to-end heterogeneous graph neural networks,to efficiently express multiple interactions in a single model with ab initio *** performs impressively against many top-performing models on both molecular and extended systems.Specifically,HermNet outperforms other tested models in nearly 75%,83%and 69%of tasks on revised Molecular Dynamics 17(rMD17),Quantum Machines 9(QM9)and extended systems datasets,respectively.In addition,molecular dynamics simulations and material property calculations are performed with HermNet to demonstrate its performance.Finally,we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory.Besides,HermNet is a universal framework,whose sub-networks could be replaced by other advanced models.

关键词： theory passing dynamics

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叠合楼板构件施工关键技术研究

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工程质量 2024年第S1期42卷 121-124页

作者：杨继能梁少岗葛小宁卢昊杨欢张磊中建八局第二建设有限公司山东济南250022

随着叠合楼板构件的广泛使用,相对于传统现浇楼板来说施工更为方便快捷,改善了传统粗放型施工方法中复杂混乱施工程序以及劳动力消耗大、管理不当等问题,但对于施工技术就稍显乏力。施工过程中对于要点把控不足,管理不到位,难免会造成... 详细信息

随着叠合楼板构件的广泛使用,相对于传统现浇楼板来说施工更为方便快捷,改善了传统粗放型施工方法中复杂混乱施工程序以及劳动力消耗大、管理不当等问题,但对于施工技术就稍显乏力。施工过程中对于要点把控不足,管理不到位,难免会造成返工、维修或者完成后观感质量较差等现象。本文从构件安装过程要点进行分析总结,得出构件施工过程中的重点以及难点,并对难点提出解决方案,且均在实际项目中进行应用,并对应用效果进行分析总结。

关键词：叠合板机电管线预埋锚固筋拼缝处理

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LSD1调控颗粒细胞自噬并抑制Wt1参与FSH调节的有腔卵泡形成

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Science Bulletin 2024年第8期69卷 1122-1136页

作者：朱子健何美娜张拓赵庭秦韶刚高萌王文基郑文影陈子琦刘龙萍郝明周波张华王建斌王凤超夏国良王超 State Key Laboratory of Farm Animal Biotech Breeding College of Biological SciencesChina Agricultural UniversityBeijing 100193China College of Basic Medicine Guizhou Medical UniversityGuiyang 550025China Guizhou Provincial Key Laboratory of Pathogenesis and Drug Research on Common Chronic Diseases Department of PhysiologyCollege of Basic MedicineGuizhou Medical UniversityGuiyang 550025China School of Life Sciences Taizhou UniversityTaizhou 318000China School of Life Sciences Tsinghua UniversityBeijing 100084China Transgenic Animal Center National Institute of Biological SciencesBeijing 102206China Key Laboratory of Ministry of Education for Conservation and Utilization of Special Biological Resources in the Western China College of Life ScienceNingxia UniversityYinchuan 750021China

In a growing follicle,the survival and maturation of the oocyte largely depend on support from somatic cells to facilitate FSH-induced mutual signaling and chemical communication.Although apoptosis and autophagy in somatic cells are involved in the process of FSH-induced follicular development,the underlying mechanisms require substantial study.According to our study,along with FSH-induced antral follicles(AFs)formation,both lysine-specific demethylase 1(LSD1)protein levels and autophagy increased simultaneously in granulosa cells(GCs)in a time-dependent manner,we therefore evaluated the importance of LSD upon facilitating the formation of AFs correlated to autophagy in GCs.Conditional knockout of Lsdl in GCs resulted in significantly decreased AF number and subfertility in females,accompanied by marked suppression of the autophagy in GCs.On the one hand,depletion of Lsd1 resulted in accumulation of Wilms tumor 1 homolog(WT1),at both the protein and mRNA levels.WT1 prevented the expression of FSH receptor(Fshr)in GCs and thus reduced the responsiveness of the secondary follicles to FSH induction.On the other hand,depletion of LSD1 resulted in suppressed level of autophagy by upregulation of ATG16L2 in GCs.We finally approved that LSD1 contributed to these sequential activities in GCs through its H3K4me2 demethylase activity.Therefore,the importance of LSD1 in GCs is attributable to its roles in both accelerating autophagy and suppressing WT1 expression to ensure the responsiveness of GCs to FSH during AFs formation.

关键词： LSD1 Autophagy H3K4me2 WT1 Follicle formation Follicle stimulating hormone

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Electron Beam Melted Beta-type Ti–24Nb–4Zr–8Sn Porous Structures With High Strength-to-Modulus Ratio

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Journal of Materials Science & Technology 2016年第6期32卷 505-508页

作者： Yujing Liu Shujun Li Wentao Hou shaogang Wang Yulin hao Rui Yang Timothy B.Sercombe Lai-Chang Zhang School of Engineering Edith Cowan University Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of Sciences School of Mechanical and Chemical Engineering The University of Western Australia

Electron beam melting （EBM） has been used to manufacture β-type Ti-24Nb-4Zr-8Sn porous compo- nents with 70% porosity, EBM-produced components have favorable structural features （i.e. smooth strut surfaces, fewer defects） and an （α ＋ β）-type microstructure, similar to that subjected to aging treat- ment. EBM-produced components exhibit more than twice the strength-to-modulus ratio of porous Ti- 6A1-4V components having the same porosity. The processing-microstructure-property relationship and deformation behavior of EBM-produced components are discussed in detail. Such porous titanium com- ponents composed of non-toxic elements and having high strength-to-modulus ratio are highly attractive for biomedical applications.

关键词： Titanium alloys Electron beam melting Porous material Mechanical properties Microstructure

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线粒体自噬对脂多糖诱导髓核细胞NOD样受体热蛋白结构域相关蛋白3炎症小体活化的实验研究

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中华实验外科杂志 2023年第6期40卷 1087-1090页

作者：张曾赵家邦姜昊许少刚郑州市骨科医院急诊科郑州450000

目的:探讨线粒体自噬对脂多糖(LPS)诱导的髓核(NP)细胞NOD样受体热蛋白结构域相关蛋白3(NLRP3)炎症小体活化的影响。方法:以大鼠椎间盘NP细胞为研究对象,首先以LPS(200μg/ml)分别干预髓核细胞0、24、48 h,通过蛋白质印迹法(Western bl... 详细信息

目的:探讨线粒体自噬对脂多糖(LPS)诱导的髓核(NP)细胞NOD样受体热蛋白结构域相关蛋白3(NLRP3)炎症小体活化的影响。方法:以大鼠椎间盘NP细胞为研究对象,首先以LPS(200μg/ml)分别干预髓核细胞0、24、48 h,通过蛋白质印迹法(Western blot)检测LPS对NLRP3炎症小体活化和线粒体自噬的影响;通过免疫荧光观察LPS对线粒体自噬水平的影响;组间比较采用单因素方差分析。进一步利用线粒体自噬抑制剂Mdivi-1阻断线粒体自噬,实验分组为对照组(con)、LPS(24 h)+Mdivi-1、LPS(24 h)。通过Western blot检测Mdivi-1对LPS诱导的NLRP3炎症小体活化的影响;通过免疫荧光评估各实验组Mito Tracker Red探针标记的线粒体与LC3B及NLRP3的细胞内共定位;通过免疫荧光评估各实验组Mito Tracker Red探针标记的线粒体与LC3B的细胞内共定位;通过免疫荧光检测分析Mdivi-1对LPS诱导的NP细胞线粒体膜电位(ΔΨm)及线粒体ROS的影响;组间比较采用t检验。结果:与对照组比较,随着LPS干预时间延长(24、48 h),NLRP3(F=175.147,P<0.01)、GSDMD(F=398.479,P<0.01)、裂解的GSDMD(cleaved-GSDMD,F=327.951,P<0.01)和白细胞介素(IL)-1β(F=228.902,P<0.01)的蛋白表达逐渐上调;与对照组比较,在LPS(24 h)组p62蛋白表达明显降低(t=14.336,P<0.01)而LC3BⅡ蛋白表达明显升高(t=10.909,P<0.01);对比分析LPS(24 h)组和LPS(48 h)组发现,LPS(48 h)组p62蛋白表达明显升高(t=-13.972,P<0.01)而LC3BⅡ蛋白表达明显降低(t=6.247,P<0.05);免疫荧光观察线粒体和LC3B共定位显示,与对照组比较,在LPS干预24 h后线粒体自噬增强(t=-11.408,P<0.01),而在LPS干预48 h后线粒体自噬逐渐减弱(t=9.869,P<0.05);利用Mdivi-1阻断线粒体自噬后显示,与LPS(24 h)组比较,在Mdivi-1预处理组NLRP3(t=-7.551,P<0.05)、GSDMD(t=-7.089,P<0.05)、cleaved-GSDMD(t=-4.396,P<0.05)和IL-1β(t=-10.451,P<0.01)的表达明显升高,ΔΨm丢失更加严重(t=-6.213,P<0.05),线粒体ROS产生增加(t=-6.496,P<0.05)。结论:阻断线粒体自噬进一步活化了LPS诱导的NLRP3炎症小体,表明线粒体自噬在LPS诱导NP细胞死亡中具有保护作用。

关键词：线粒体自噬脂多糖髓核细胞 NLRP3

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一种基于场强测量的辐射源定位方法

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电波科学学报 2013年第6期28卷 1133-1138页

作者：谢树果叶知秋王磊陈少刚郝旭春北京航空航天大学电子信息工程学院北京100191

提出了一种基于车载监测系统移动测量场强值的未知辐射源定位方法.从消除电波非视距传播影响出发,利用场强中值算法和小波分析有效去除了多径快衰落噪声和地形遮蔽引起的慢衰落噪声.根据测试数据针对不同测试环境使用带有自适应偏差补... 详细信息

提出了一种基于车载监测系统移动测量场强值的未知辐射源定位方法.从消除电波非视距传播影响出发,利用场强中值算法和小波分析有效去除了多径快衰落噪声和地形遮蔽引起的慢衰落噪声.根据测试数据针对不同测试环境使用带有自适应偏差补偿因子的传播模型.通过遗传算法迭代计算残差的目标方程,较准确地实现了辐射源的定位.对算法进行计算机仿真与实测数据验证,证明了该定位算法的有效性.

关键词：电波传播模型场强小波分析定位算法

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CUBA主办权归属的辨析

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首都体育学院学报 2019年第4期31卷 332-335,352页

作者：童绍刚郝海亭白杨南京理工大学体育部江苏南京210094 北京体育大学研究生院北京100084 苏州大学博士后流动站江苏苏州215006

CUBA(中国大学生篮球联赛)是大学生体育赛事,具有较高的社会知名度和品牌价值。而CUBA的主办权模糊存在潜在风险,因此,明确CUBA的主办权归属具有重要的现实意义。运用文献研究法、逻辑分析法,就大体协和原大篮协对CUBA主办权归属问题进... 详细信息

CUBA(中国大学生篮球联赛)是大学生体育赛事,具有较高的社会知名度和品牌价值。而CUBA的主办权模糊存在潜在风险,因此,明确CUBA的主办权归属具有重要的现实意义。运用文献研究法、逻辑分析法,就大体协和原大篮协对CUBA主办权归属问题进行辨析,梳理当前体育赛事主办权归属的相关观点,分析CUBA主办权归属问题的实质和持续争议的原因。研究认为,非法人组织具有民事主体权利,其可获得体育赛事主办权,并且非法人组织权益也受到法律保护。群众性体育赛事主办主体要在赛事筹备期就对体育赛事主办权进行明确分配;对已经延续举办的体育赛事,在保障体育赛事公共利益的前提下,相关利益主体应对赛事主办权进行明确,并按照股份制分配体育赛事收益。

关键词：非法人组织体育赛事 CUBA 赛事主办权大体协原大篮协

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右美托咪定联合舒芬太尼及地佐辛对腹腔镜胆囊切除术围术期的镇痛效果及安全性

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中外医药研究 2023年第16期2卷 33-35页

作者：林浩于淑侠陈一林张绍刚南京市中西医结合医院麻醉科江苏南京210014

目的:探讨右美托咪定联合舒芬太尼及地佐辛用于腹腔镜胆囊切除术(LC)围术期镇痛的效果及安全性。方法:选取2021年1月—2022年12月南京市中西医结合医院收治的拟行LC治疗的胆结石患者92例为研究对象,采用抽签法分为观察组和对照组,各46... 详细信息

目的:探讨右美托咪定联合舒芬太尼及地佐辛用于腹腔镜胆囊切除术(LC)围术期镇痛的效果及安全性。方法:选取2021年1月—2022年12月南京市中西医结合医院收治的拟行LC治疗的胆结石患者92例为研究对象,采用抽签法分为观察组和对照组,各46例。两组均常规麻醉后进行腹腔镜胆囊切除术,对照组采用舒芬太尼、地佐辛进行静脉自控镇痛,观察组采用右美托咪定联合舒芬太尼、地佐辛进行静脉自控镇痛。比较两组患者术后自控镇痛使用情况、术后疼痛程度、不良反应发生率。结果:观察组自控镇痛按压次数和镇痛药物总用量均优于对照组,差异有统计学意义(P<0.001);观察组术后6、12、24、48h视觉模拟评分法评分均低于对照组,差异有统计学意义(P<0.001);观察组不良反应发生率低于对照组,差异有统计学意义(P=0.048)。结论:LC患者采用右美托咪定联合舒芬太尼、地佐辛进行围术期镇痛的效果较好,可改善患者术后自控镇痛使用情况及疼痛程度,且安全性良好。

关键词：胆结石腹腔镜胆囊切除术右美托咪定疼痛不良反应

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