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Data quantity governance for machine learning in materials science

National Science Review 2023年第7期10卷 234-250页

作者： Yue Liu Zhengwei Yang Xinxin zou Shuchang Ma Dahui Liu Maxim Avdeev siqi Shi School of Computer Engineering and Science Shanghai University Shanghai Engineering Research Center of Intelligent Computing System Australian Nuclear Science and Technology Organisation School of Chemistry The University of Sydney State Key Laboratory of Advanced Special Steel School of Materials Science and Engineering Shanghai University Materials Genome Institute Shanghai University

Data-driven machine learning(ML) is widely employed in the analysis of materials structure-activity relationships,performance optimization and materials design due to its superior ability to reveal latent data patterns and make accurate prediction.However,because of the laborious process of materials data acquisition,ML models encounter the issue of the mismatch between a high dimension of feature space and a small sample size(for traditional ML models) or the mismatch between model parameters and sample size(for deep-learning models),usually resulting in terrible performance.Here,we review the efforts for tackling this issue via feature reduction,sample augmentation and specific ML approaches,and show that the balance between the number of samples and features or model parameters should attract great attention during data quantity governance.Following this,we propose a synergistic data quantity governance flow with the incorporation of materials domain knowledge.After summarizing the approaches to incorporating materials domain knowledge into the process of ML,we provide examples of incorporating domain knowledge into governance schemes to demonstrate the advantages of the approach and applications.The work paves the way for obtaining the required high-quality data to accelerate materials design and discovery based on ML.

关键词： machine learning data governance data quantity materials science

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The capacity and mechanisms of various oxidants on regulating the redox function of ZVI

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Chinese Chemical Letters 2021年第6期32卷 2066-2072页

作者： Siqi Zou Qun Chen Yang Liu Yuting Pan Gang Yao Zhicheng Pan Bo Lai State Key Laboratory of Hydraulics and Mountain River Engineering College of Architecture and EnvironmentSichuan UniversityChengdu 610065China Sino-German Centre for Water and Health Research Sichuan UniversityChengdu 610065China Department of Central Transportation Center West China HospitalSichuan University/West China School of NursingSichuan UniversityChengdu 610065China Institute of Environmental Engineering RWTH Aachen UniversityAachen 52072Germany Sichuan University Yinbin Park Yibin Institute of Industrial TechnologyYibin 644044China Laboratory of Wastewater Treatment Technology in Sichuan Province Haitian Water GroupChengdu 610065China

It is well known that zero-valent iron(ZVI)could catalyze the oxidation of various oxidants to realize the rapid oxidation removal of pollutants.However,in this study,we found that the addition of different oxidants could regulate the redox function of ZVI system.In three different co-treatment systems,the effects of different oxidizers(peroxymonosulfate(PMS),persulfate(PDS),hydrogen peroxide(H_(2)O_(2)))dosages on the ratios of oxidative degradation rate and reductive degradation rate of p-nitrophenol(PNP)were studied.The effect of the H+released from oxidizers and the generated reactive oxygen species(ROS)in ZVI/PMS,ZVI/PDS,ZVI/H_(2)O_(2)systems were detailed discussed.Especially,the contribution of generated ROS for reductive degradation of PNP was quantified in the ZVI/H_(2)O_(2)system.Based on the results of TOC removal,UV-vis absorption spectra,and intermediates concentration curves,it was found that the degradation of PNP changed from reduction to oxidation with the increase of oxidant proportion.When the molar ratio of ZVI to oxidizer equal to 100,PNP was mainly degraded by reduction accompanied by slight oxidation.Combined with the results of SEM-EDS and XPS,it was confirmed that the enhanced degradation of PNP under the addition of oxidant was mainly related to the generated ROS,the additional H+,and the corrosion products of ZVI.

关键词： Zero-valent iron Oxidizer Redox Mechanisms p-Nitrophenol

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Effect of different carbon sources on performance of an A2N- MBR process and its microbial community structure

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Frontiers of Environmental Science & Engineering 2018年第2期12卷 41-50页

作者： Dongliang Du Chuanyi Zhang Kuixia Zhao Guangrong Sun Siqi Zou Limei Yuan Shilong He School of Environment and Spatial Informatics China University of Mining & Technology Xuzhou 221116 China Guangdong polytechnic of Water Resources and Electric Engineering Guangzhou 510635 China

Effect of different carbon sources on purification performance and change of microbial community structure in a novel AzN-MBR process were investigated, The results showed that when fed with acetate, propionate or acetate and propionate mixed （ 1 ： 1 ） as carbon sources, the effluent COD, NH4＋- N, TN and TP were lower than 30, 5, 15 and 0.5 mg-L-1, respectively. However taken glucose as carbon source, the TP concentration of effluent reached 2.6 1 mg.L-1. Process analysis found that the amount of anaerobic phosphorus release would be the key factor to determine the above effectiveness. The acetate was beneficial to the growth of Candidatus Accumulibacter associated with biological phosphorus removal, which was the main cause of high efficiency phosphorus removal in this system. In addition, it could eliminate the Candidatus Competibacter associated with glycogen-accumulating organisms and guarantee high efficiency phosphorus uptake of phosphorus accumulating organisms in the system with acetate as carbon source.

关键词： Denitrifying phosphorus removal Alternate anaerobic/anoxic-aerobic MBR（A2N-MBR）Carbon source Operation characteristicCommunity structure

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基于英语学习活动观的高中英语小说阅读教学实践探究——以Waiting for Goldie为例

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英语教师 2024年第7期24卷 127-130页

作者：邹思琦江苏省丹阳市吕叔湘中学江苏镇江212399

简要阐述3×3英语学科能力要素框架。分析高中英语小说阅读教学的意义。以《典范英语》系列中的小说Waiting for Goldie为例,探究如何在英语学习活动观的指引下开展高中英语小说阅读教学,提升学生的学科核心素养,同时对“以读促写”教... 详细信息

简要阐述3×3英语学科能力要素框架。分析高中英语小说阅读教学的意义。以《典范英语》系列中的小说Waiting for Goldie为例,探究如何在英语学习活动观的指引下开展高中英语小说阅读教学,提升学生的学科核心素养,同时对“以读促写”教学模式进行探索,以优化课堂教学,落实提质增效,更好地适应新课标、新教材、新高考。

关键词：英语学习活动观高中英语小说阅读教学

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Tetrahedral DNA nanostructures synergize with MnO_(2) to enhance antitumor immunity via promoting STING activation and M1 polarization

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Acta Pharmaceutica Sinica B 2022年第5期12卷 2494-2505页

作者： Siping Liang Jiaying Li Zhengyu zou Miao Mao siqi Ming Fan Lin Ziyan Zhang Can Cao Jinyu Zhou Yuanqing Zhang Jiaping Li Minhao Wu Zhongshan School of Medicine Sun Yat-sen UniversityGuangzhou 510080China Department of Laboratory Medicine Guangdong Second Provincial General HospitalGuangzhou 510317China Guangdong Key Laboratory of Chiral Molecule and Drug Discovery School of Pharmaceutical SciencesSun Yat-sen UniversityGuangzhou 510006China Department of Interventional Oncology The First Afﬁliated HospitalSun Yat-sen UniversityGuangzhou 510080China

Stimulator of interferon genes(STING) is a cytosolic DNA sensor which is regarded as a potential target for antitumor immunotherapy. However, clinical trials of STING agonists display limited anti-tumor effects and dose-dependent side-effects like inflammatory damage and cell toxicity. Here,we showed that tetrahedral DNA nanostructures(TDNs) actively enter macrophages to promote STING activation and M1 polarization in a size-dependent manner, and synergized with Mn^(2+) to enhance the expressions of IFN-β and iNOS, as well as the co-stimulatory molecules for antigen presentation. Moreover, to reduce the cytotoxicity of Mn^(2+),we constructed a TDN-MnO_(2) complex and found that it displayed a much higher efficacy than TDN plus Mn^(2+) to initiate macrophage activation and anti-tumor response both in vitro and in vivo. Together, our studies explored a novel immune activation effect of TDN in cancer therapy and its synergistic therapeutic outcomes with MnO_(2).These findings provide new therapeutic opportunities for cancer therapy.

关键词： Tetrahedral DNA nanostructure Manganese MnO_(2) STING M1 polarization Antigen presentation Anti-tumor immunity Cancer therapy

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Anthocyanin Profiles in Grape Berry Skins of Different Species ofWine Grapes in Shanxi,China

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Phyton-International Journal of Experimental Botany 2021年第2期90卷 553-570页

作者： Wei Tan Mingxiu Xu siqi Xie Yan Zhang Shuai Wu Qinyan zou Qifeng Zhao Qingliang Li College of Food Science and Pharmaceutical Engineering Zaozhuang UniversityZaozhuang277160China Pomology Institute Shanxi Academy of Agricultural ScienceTaiyuan030031China College of Life Sciences Zaozhuang UniversityZaozhuang277160China

To understand the anthocyanin characteristics of wine grape varieties,the anthocyanin composition and content of 31 wine grape varieties were analyzed to explore the use of anthocyanins as chemical fingerprints to distinguish varieties.Results showed that a total of 21 anthocyanins were detected in the skins,including cyanidin,delphinidin,petunidin,peonidin and malvidin 3-monoglucosides(or 3,5-diglucosides)along with the corresponding acetyl and p-coumaroyl derivatives.The highest and lowest total amount of anthocyanins were detected in‘Ruby Cabernet’and‘Muscat Rouge’,respectively.In the 21 Vitis vinifera grapes,there were 3~11 monoglucoside anthocyanins detected,however,there were 4 to 9 monoglucoside anthocyanins and 1~7 diglucoside anthocyanins detected in the 10 other species of grapes.Except for‘Zhesexiang’‘Seibel Noir’,‘44-6-7-1’and‘Beibinghong’,the contents of diglucoside anthocyanins in the other six varieties accounted for more than 52%of the total anthocyanins.Except for‘Zhesexiang’,‘Muscat Rouge’and‘Beibinghong’,the content of methylated anthocyanins accounted for more than 75%of total anthocyanins.There were significant differences in the anthocyanin types and contents in the skins among V.vinifera and other grapes.The results of the principal component analysis and the cluster classification of 31 grape varieties(lines)were nearly consistent,which suggested that anthocyanins can be used as chemical fingerprints to distinguish wine grape varieties.

关键词： Anthocyanin cluster analysis principal component analysis wine grape

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Monitoring Study of Long-Term Land Subsidence during Subway Operation in High-Density Urban Areas Based on DInSAR-GPS-GIS Technology and Numerical Simulation

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Computer Modeling in Engineering & Sciences 2023年第2期134卷 1021-1039页

作者： Yu Song Xuejun Chen Baoping zou Jundong Mu Rusheng Hu siqi Cheng Shengli Zhao College of Civil and Architecture Engineering Guilin University of TechnologyGuilin541004China School of Civil Engineering and Architecture Zhejiang University of Science and TechnologyHangzhou310023China Hangzhou Metro Group Co. Ltd.Hangzhou310003China China Railway Tunnel Bureau Group Co. Ltd.Guangzhou511458China General Supervision Station of Construction Engineering Quality and Safety of Hangzhou Hangzhou310005China

During subway operation,various factors will cause long-term land subsidence,such as the vibration subsidence of foundation soil caused by train vibration load,incomplete consolidation deformation of foundation soil during tunnel construction,dense buildings and structures in the vicinity of the tunnel,and changes in water level in the stratum where the tunnel is located.The monitoring of long-term land subsidence during subway operation in high-density urban areas differs from that in low-density urban construction areas.The former is the gathering point of the entire urban population.There are many complex buildings around the project,busy road traffic,high pedestrian flow,and less vegetation cover.Several existing items requiremonitoring.However,monitoring distance is long,and providing early warning is difficult.This study uses the 2.8 km operation line between Wulin Square station and Ding’an Road station of Hangzhou Subway Line 1 as an example to propose the integrated method of DInSAR-GPS-GIS technology and the key algorithm for long-term land subsidence deformation.Then,it selects multiscene image data to analyze long-termland subsidence of high-density urban areas during subway operation.Results show that long-term land subsidence caused by the operation of Wulin Square station to Ding’an Road station of Hangzhou Subway Line 1 is small,with maximumsubsidence of 30.64 mm,and minimumsubsidence of 11.45 mm,and average subsidence ranging from 19.27 to 21.33 mm.And FLAC3D software was used to verify the monitoring situation,using the geological conditions of the soil in the study area and the tunnel profile to simulate the settlement under vehicle load,and the simulation results tended to be consistent with the monitoring situation.

关键词： Long-term land subsidence subway operation DInSAR-GPS-GIS technology high-density urban areas urban subway numerical simulation

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Revisiting the ionic diffusion mechanism in Li_(3)PS_(4) via the joint usage of geometrical analysis and bond valence method

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Journal of Materiomics 2019年第4期5卷 688-695页

作者： Li Pan Liwen Zhang Anjiang Ye Shuting Chi Zheyi zou Bing He Lanli Chen Qian Zhao Da Wang siqi Shi School of Materials Science and Engineering Shanghai UniversityShanghai200444China School of Computer Engineering and Science Shanghai UniversityShanghai200444China School of Mathematics and Physics Hubei Polytechnic UniversityHuangshi435003China Materials Genome Institute Shanghai UniversityShanghai200444China

Inorganic solid electrolytes have obvious advantages on safety and electrochemical stability compared to organic liquid electrolytes,but the advance on high ionic conductivity of typical electrolytes is still undergoing.Although the first-principles calculation in the ion migration simulation is an important strategy to develop high-performance solid electrolyte,the process is very time-consuming.Here,we propose an effective method by combining the geometrical analysis and bond valance sum calculation to obtain an approximate minimum energy path preliminarily,in parallel to pave the way for the interoperability of low-precision and high-precision ion transport calculation.Taking a promising electrolyte Li_(3)PS_(4) as an example,we revisit its Li-ionic transport behavior.Our calculated Li-ion pathways and the activation energies(the corresponding values:1.09 eV vs.0.88 eV vs.0.86 eV)in γ-,β- and α-Li_(3)PS_(4) are consistent with the ones obtained from the first-principles calculations.The variations of the position of P-ions lead the rearrangement of the host PS_(4) tetrahedron,affecting the diffusion positions of Li-ions and further enabling high Li^(+) conductivity in β-Li_(3)PS_(4).

关键词： Solid electrolyte Conduction pathway Crystal structure analysis Geometric analysis Bond valence method

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A review of anomalous refractive and reflective metasurfaces

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Nanotechnology and Precision Engineering 2022年第2期5卷 54-64页

作者： siqi Liu Zhenyu Ma Jian Pei Qingbin Jiao Lin Yang Wei Zhang Hui Li Yuhang Li Yubo zou Xin Tan Fine Instrument and Equipment R&D Center Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of SciencesJilin 130033China University of Chinese Academy of Sciences Beijing 100049China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

Abnormal refraction and reflection refers to the phenomenon in which light does not follow its traditional laws of propagation and instead is subject to refraction and reflection at abnormal angles that satisfy a generalization of Snell’s law.Metasurfaces can realize this phenomenon through appropriate selection of materials and structural design,and they have a wide range of potential applications in the military,communications,scientific,and biomedical fields.This paper summarizes the current state of research on abnormal refractive and reflective metasurfaces and their application scenarios.It discusses types of abnormal refractive and reflective metasurfaces based on their tuning modes(active and passive),their applications in different wavelength bands,and their future development.The technical obstacles that arise with existing metasurface technology are summarized,and prospects for future development and applications of abnormal refractive and reflective metasurfaces are discussed.

关键词： Anomalous refraction and reflection Generalized Snell’s law Metasurface material Metalens

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MiR-590-5p suppresses renal fibrosis via targeting YAP

MiR-590-5p suppresses renal fibrosis via targeting YAP

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中国解剖学会2021年年会

作者： Wang Kaiyue Wan Pengzhi zou Yu Li Xue Xing Jia Deng siqi Zhai Xiaoyue Department of Histology and Embryology China Medical University

Persistent activation of Yes-associated protein (YAP) is profoundly implicated in facilitating transformation of myofibroblasts.However,its roles in the pathogenesis of renal fibrosis remain largely unexplored.In the present study,an upregulation of YAP was detected by qRTPCR,Western blotting,and immunohistochemistry both in the kidney tissues of folic acid (FA)-induced chronic kidney disease (CKD) mice,and in SV40MES 13 cells stimulated with TGF-β1.

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