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Managing Multiple Halide-Related Defects for Efficient and Stable Inorganic Perovskite Solar Cells

Angewandte Chemie 2023年第30期135卷

作者： Zhiteng Wang Prof. Qingwen Tian Hao Zhang Prof. Huidong Xie Yachao Du Lei Liu Xiaolong Feng Adel Najar Xiaodong Ren Prof. Shengzhong (Frank) Liu Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy Technology School of Materials Science and Engineering Shaanxi Normal University Xi'an 710119 P. R. China Contribution: Conceptualization (lead) Data curation (lead) Formal analysis (lead) Investigation (lead) Contribution: Conceptualization (lead) Funding acquisition (lead) Project administration (lead) Supervision (lead) Validation (lead) Writing - original draft (lead) Writing - review & editing (lead) Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 P. R. China Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) School of Chemistry and Chemical Engineering Xi'an University of Architecture and Technology Xi'an 710055 P. R. China Contribution: Formal analysis (supporting) Validation (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Resources (supporting) Department of Physics College of Science United Arab Emirates University Al Ain 15551 United Arab Emirates Contribution: Supervision (supporting) Validation (supporting) Writing - review & editing (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Contribution: Funding acquisition (lead) Project administration (lead) Validation (lead) Writing - review & editing (lead)

Halide-related surface defects on inorganic halide perovskite not only induce charge recombination but also severely limit the long-term stability of perovskite solar cells. Herein, adopting density functional theory calculation, we verify that iodine interstitials (I i ) has a low formation energy similar to that of the iodine vacancy (V I ) and is also readily formed on the surface of all-inorganic perovskite, and it is regarded to function as an electron trap. We screen a specific 2,6-diaminopyridine (2,6-DAPy) passivator, which, with the aid of the combined effects from halogen-N pyridine and coordination bonds, not only successfully eliminates the I i and dissociative I 2 but also passivates the abundant V I . Furthermore, the two symmetric neighboring -NH 2 groups interact with adjacent halides of the octahedral cluster by forming hydrogen bonds, which further promotes the adsorption of 2,6-DAPy molecules onto the perovskite surface. Such synergetic effects can significantly passivate harmful iodine-related defects and undercoordinated Pb 2+ , prolong carrier lifetimes and facilitate the interfacial hole transfer. Consequently, these merits enhance the power-conversion efficiency (PCE) from 19.6 % to 21.8 %, the highest value for this type of solar cells, just as importantly, the 2,6-DAPy-treated CsPbI 3− x Br x films show better environmental stability.

关键词： All-Inorganic Perovskite CsPbI3−xBrx Defect Passivation Iodine-Related Defects Solar Cells

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Single Atom Bi Decorated Copper Alloy Enables C−C Coupling for Electrocatalytic Reduction of CO2into C2+Products**

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Angewandte Chemie 2023年第30期135卷

作者： Yucheng Cao Suya Chen Shuowen Bo Dr. Wenjun Fan Jiangnan Li Dr. Chunmei Jia Prof. Dr. Zhen Zhou Prof. Dr. Qinghua Liu Dr. Lirong Zheng Prof. Dr. Fuxiang Zhang State Key Laboratory of Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian National Laboratory for Clean Energy Dalian 116023 Liaoning China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 China Contribution: Formal analysis (lead) Investigation (lead) Methodology (lead) Writing - original draft (lead) School of Materials Science and Engineering Institute of New Energy Material Chemistry Renewable Energy Conversion and Storage Center (ReCast) Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) Nankai University Tianjin 300350 China Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Methodology (equal) National Synchrotron Radiation Laboratory University of Science and Technology of China Hefei 230029 Anhui China Contribution: Investigation (supporting) Methodology (supporting) Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049 China

Single atom alloy (SAA) catalysts have been recently explored for promotion of various heterogeneous catalysis, but it remains unexplored for selective electrocatalytic reduction of carbon dioxide (CO 2 ) into multi-carbon (C 2+ ) products involving C−C coupling. Herein we report a single-atomic Bi decorated Cu alloy (denoted as BiCu-SAA) electrocatalyst that could effectively modulate selectivity of CO 2 reduction into C 2+ products instead of previous C 1 ones. The BiCu-SAA catalyst exhibits remarkably superior selectivity of C 2+ products with optimal Faradaic efficiency (FE) of 73.4 % compared to the pure copper nanoparticle or Bi nanoparticles-decorated Cu nanocomposites, and its structure and performance can be well maintained at current density of 400 mA cm −2 under the flow cell system. Based on our in situ characterizations and density functional theory calculations, the BiCu-SAA is found to favor the activation of CO 2 and subsequent C−C coupling during the electrocatalytic reaction, as should be responsible for its extraordinary C 2+ selectivity.

关键词： C−C Coupling CO2 Reduction Electrocatalyst Selectivity Single Atom Catalyst

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Inferring the population history of Kyrgyz in Xinjiang, Northwest china from genome-wide array genotyping

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American Journal of Biological Anthropology 2023年第4期181卷

作者： Bubibatima Halili Xiaomin Yang Rui Wang Kongyang Zhu Xiangjun Hai Chuan-Chao Wang Department of Anthropology and Ethnology Institute of Anthropology School of Sociology and Anthropology Xiamen University Xiamen China Contribution: Conceptualization (equal) Resources (lead) Xiangjun Hai State Key Laboratory of Cellular Stress Biology School of Life Sciences Xiamen University Xiamen 361102 China. Contribution: Conceptualization (equal) Data curation (lead) Formal analysis (lead) Visualization (lead) Writing - original draft (lead) State Key Laboratory of Cellular Stress Biology School of Life Sciences Xiamen University Xiamen China Contribution: Data curation (equal) Formal analysis (equal) Key Laboratory of Environmental Ecology and Population Health in Northwest Minority Areas Northwest Minzu University Lanzhou China Xiaomin Yang and Chuan-Chao Wang Department of Anthropology and Ethnology Institute of Anthropology School of Sociology and Anthropology Xiamen University 361005 Xiamen China. Contribution: Conceptualization (equal) Resources (equal) State Key Laboratory of Marine Environmental Science Xiamen University Xiamen China Institute of Artificial Intelligence Xiamen University Xiamen China Ministry of Education Key Laboratory of Contemporary Anthropology Department of Anthropology and Human Genetics School of Life Sciences Fudan University Shanghai China Contribution: Conceptualization (lead) Project administration (lead) Supervision (lead) Writing - review & editing (lead)

Objectives Xinjiang plays a vital role in the trans-Eurasian population migration, language diffusion, and culture and technology exchange. However, the underrepresentation of Xinjiang's genomes has hindered a more comprehensive understanding of Xinjiang's genetic structure and population history. Materials and Methods We collected and genotyped 70 southern Xinjiang's Kyrgyz (SXJK) individuals and combined the data with modern and ancient Eurasians published. We used allele-frequency methods, including PCA, ADMIXTURE, f -statistics, qpWave/qpAdm , ALDER, Treemix, and haplotype-shared methods including shared-IBD segments, fineSTRUCTURE, and GLOBETROTTER to unveil the fine-scale population structure and reconstruct admixture history. Results We identified genetic substructure within the SXJK population with subgroups showing different genetic affinities to West and East Eurasians. All SXJK subgroups were suggested to have close genetic relationships with surrounding Turkic-speaking groups that is, Uyghur, Kyrgyz from north Xinjiang and Tajikistan, and Chinese Kazakh, suggesting a shared ancestry among those populations. Outgroup- f 3 and symmetrical f 4 statistics showed a high genetic affinity of SXJK to present-day Tungusic, Mongolic-speaking populations and Ancient Northeast Asian (ANA) related groups. Allele sharing and haplotype sharing profiles revealed the east–west admixture pattern of SXJK. The qpAdm -based admixture models showed that SXJK derived ancestry from East Eurasian (ANA and East Asian, 42.7%–83.3%) and West Eurasian (Western Steppe herders and Central Asian, 16.7%–57.3%), the recent east–west admixture event could be traced to 1000 years ago based on ALDER and GLOBETROTTER analysis. Discussion The high genetic affinity of SXJK to present-day Tungusic and Mongolic-speaking populations and short-shared IBD segments indicated their shared common ancestry. SXJK harbored a close genetic affinity to ANA-related populations, indicating the Northeast Asia

关键词： admixture history genetic continuity genetic structure genome-wide SNP Kyrgyz

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Bimagnetic Core/Shell Nanoprobes with Tunable Exchange Coupling for High Resolution and Sensitive Magnetic Particle Imaging

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Angewandte Chemie 2024年第6期137卷

作者： Qilong Li Changjian Li Yueqi Wang Miaomiao Li Zeyu Liang Qiyue Wang Bingzhe Wang Canyu Huang Jie Tian Fangyuan Li Prof. Daishun Ling Frontiers Science Center for Transformative Molecules School of Chemistry and Chemical Engineering School of Biomedical Engineering National Center for Translational Medicine Shanghai Jiao Tong University Shanghai 200240 China These authors contributed equally to this work School of Engineering Medicine Beihang University Beijing 100191 China Key Laboratory of Big Data-Based Precision Medicine (Beihang University) Ministry of Industry and Information Technology Beijing 100191 China CAS Key Laboratory of Molecular Imaging Beijing Key Laboratory of Molecular Imaging Institute of Automation Chinese Academy of Sciences Beijing 100190 China Clinical College of Armed Police General Hospital of Anhui Medical University Department of Gastroenterology of The Third Medical Center of Chinese PLA General Hospital Beijing 100039 China Songjiang Research Institute Shanghai Key Laboratory of Emotions and Affective Disorders (LEAD) Songjiang Hospital Affiliated to Shanghai Jiao Tong University School of Medicine Shanghai 201600 China World Laureates Association (WLA) Laboratories Shanghai 201203 China

Magnetic particle imaging (MPI) has demonstrated versatile applications in biomedicine, including tumor imaging, cell tracking, and image-guided hyperthermia. Despite these advancements, the prevalent use of clinically approved tracers has posed limitations on MPI′s resolution and sensitivity. In this study, we engineered a bimagnetic core/shell nanocrystals (BMCS) tailored for MPI by optimizing the heterostructure and modulating the exchange coupling effect between the two magnetic components. The resulting BMCS exhibited remarkably heightened susceptibility and magnetization while maintaining low coercivity, thereby substantially improved both MPI resolution and sensitivity compared to conventional tracers such as VivoTrax. At an equivalent mass concentration, BMCS demonstrated a notable 5.08-fold increase in signal intensity and achieved an unprecedentedly high resolution down to 1 mm. The excellent MPI performance contributes to high resolution MPI and the sensitive detection of orthotopic colorectal cancer in mice. The design strategy employed in BMCS, centered on the exchange coupling effect, introduces an efficacious approach for the development of high performance MPI tracers.

关键词： bimagnetic core/shell nanocrystals exchange coupling effect high resolution and sensitivity magnetic particle imaging

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Bidirectional Tandem Electrocatalysis Manipulated Sulfur Speciation Pathway for High-Capacity and Stable Na-S Battery

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Angewandte Chemie 2022年第6期135卷

作者： Hong Zhang Bin Song Weiwei Zhang Bowen An Lin Fu Songtao Lu Yingwen Cheng Qianwang Chen Ke Lu Institutes of Physical Science and Information Technology School of Materials Science and Engineering Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of Education Anhui University Hefei Anhui 230601 China Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China Hefei Anhui 230026 China Contribution: Conceptualization (equal) Writing - original draft (equal) Institute of Functional Nano & Soft Materials (FUNSOM) Soochow University Suzhou Jiangsu 215123 China Contribution: Data curation (supporting) Formal analysis (supporting) Writing - original draft (supporting) School of Chemistry and Chemical Engineering Qufu Normal University Qufu Shandong 273165 China School of Chemistry and Chemical Engineering Harbin Institute of Technology Harbin Heilongjiang 150001 China Contribution: Data curation (supporting) Investigation (supporting) Department of Chemistry and Biochemistry Northern Illinois University DeKalb IL 60115 USA Contribution: Formal analysis (supporting) School of Chemistry and Chemical Engineering Guizhou University Guiyang Guizhou 550025 China Contribution: Formal analysis (supporting) Writing - review & editing (supporting) Contribution: Data curation (supporting) Investigation (supporting) Writing - review & editing (supporting) Contribution: Writing - review & editing (equal) Contribution: Conceptualization (lead) Formal analysis (lead) Writing - original draft (lead) Writing - review & editing (lead)

The sluggish polysulfide redox kinetics and the uncontrollable sulfur speciation pathway, leading to serious shuttling effect and high activation barrier associated with sulfur cathode. We describe here the use of core–shell structured composite matrixes containing abundant catalytic sites for nearly fully reversible cycling of sulfur cathodes for Na-S batteries. The bidirectional tandem electrocatalysis provide successive reversible conversion of both long- and short-chain polysulfides, whereas Fe 2 O 3 accelerates Na 2 S 8 /Na 2 S 6 to Na 2 S 4 conversion and the redox-active Fe(CN) 6 4− -doped polypyrrole shell catalyzes Na 2 S 4 reduction to Na 2 S. The electrochemically reactive Na 2 S can be readily charged back to sulfur with minimal overpotential. Simultaneously, stable cycling of Na-S pouch cell with a high reversible capacity of 696 mAh g −1 is also demonstrated. The bidirectional confined tandem catalysis renders the manipulation of sulfur redox electrochemistry for practical Na-S cells.

关键词： Bidirectional Catalysts Confined Catalysis Na-S Battery Polysulfide Manipulation

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Polyoxometalate-Cyclodextrin-Based Cluster-Organic Supramolecular Framework for Polysulfide Conversion and Guest–Host Recognition in Lithium-sulfur Batteries

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Angewandte Chemie 2023年第36期135卷

作者： Prof. Lubin Ni Jie Gu Xinyuan Jiang Hongjie Xu Zhen Wu Yuchao Wu Yi Liu Prof. Ju Xie Prof. Yongge Wei Prof. Guowang Diao School of Chemistry and Chemical Engineering Yangzhou University Yangzhou 225002 Jiangsu P. R. China Contribution: Conceptualization (lead) Data curation (lead) Funding acquisition (lead) Methodology (lead) Project administration (lead) Supervision (lead) Writing - original draft (lead) Writing - review & editing (lead) Contribution: Data curation (lead) Formal analysis (lead) Investigation (lead) Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Resources (equal) Software (equal) Contribution: Data curation (equal) Investigation (equal) Software (equal) Contribution: Data curation (equal) Investigation (equal) Software (equal) Validation (equal) Visualization (equal) Contribution: Validation (equal) Visualization (equal) Contribution: Methodology (equal) Visualization (equal) Key Lab of Organic Optoelectronics & Molecular Engineering of Ministry of Education Department of Chemistry Tsinghua University Beijing 100084 P. R. China Contribution: Conceptualization (equal) Project administration (equal) Resources (equal) Supervision (lead) Writing - original draft (equal) Writing - review & editing (lead) Contribution: Resources (lead) Supervision (equal) Writing - review & editing (lead)

Developing polyoxometalate-cyclodextrin cluster-organic supramolecular framework (POM-CD-COSF) still remains challenging due to an extremely difficult task in rationally interconnecting two dissimilar building blocks. Here we report an unprecedented POM-CD-COSF crystalline structure produced through the self-assembly process of a Krebs -type POM, [Zn 2 (WO 2 ) 2 (SbW 9 O 33 ) 2 ] 10− , and two β-CD units. The as-prepared POM-CD-COSF-based battery separator can be applied as a lightweight barrier (approximately 0.3 mg cm −2 ) to mitigate the polysulfide shuttle effect in lithium-sulfur batteries. The designed Li−S batteries equipped with the POM-CD-COSF modified separator exhibit remarkable electrochemical performance, attributed to fast Li + diffusion through the supramolecular channel of β-CD, efficient polysulfide-capture ability by the dynamic host–guest interaction of β-CD, and improved sulfur redox kinetics by the bidirectional catalysis of POM cluster. This research provides a broad perspective for the development of multifunctional supramolecular POM frameworks and their applications in Li−S batteries.

关键词： Cluster-Organic Supramolecular Framework Cyclodextrin Lithium–Sulfur Batteries Polyoxometalates Polysulfide

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NaCdSb: An Orthorhombic Zintl Phase with Exceptional Intrinsic Thermoelectric Performance

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Angewandte Chemie 2022年第3期135卷

作者： Kai Guo Yuting Zhang Song Yuan Qinghang Tang Chen Lin Pengfei Luo Jiong Yang Shusheng Pan Li-Dong Zhao Guofeng Cheng Jiye Zhang Jun Luo School of Physics and Materials Science Guangzhou University Guangzhou 510006 China Research Center for Advanced Information Materials (CAIM) Huangpu Research & Graduate School of Guangzhou University Sino-Singapore Guangzhou Knowledge City Huangpu District Guangzhou 510555 China Contribution: Conceptualization (lead) Formal analysis (equal) Writing - original draft (lead) School of Materials Science and Engineering Shanghai University 99 Shangda Road Shanghai 200444 China Contribution: Data curation (equal) Investigation (equal) Validation (lead) Contribution: Data curation (lead) Formal analysis (equal) Materials Genome Institute Shanghai University 99 Shangda Road Shanghai 200444 China Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology Wuhan University Wuhan 430072 China Contribution: Investigation (equal) Contribution: Investigation (equal) Methodology (supporting) Contribution: Investigation (equal) Writing - review & editing (supporting) School of Materials Science and Engineering Beihang University Beijing 100191 China Contribution: Methodology (equal) Writing - review & editing (equal) Analysis & Testing Center for Inorganic Materials Shanghai Institute of Ceramics Chinese Academy of Sciences Shanghai 200050 China Contribution: Formal analysis (equal) Investigation (supporting) Contribution: Data curation (equal) Writing - review & editing (supporting) Contribution: Supervision (lead) Writing - review & editing (equal)

Many Zintl phases are promising thermoelectric materials owning to their features like narrow band gaps, multiband behaviors, ideal charge transport tunnels, and loosely bound cations. Herein we show a new Zintl phase NaCdSb with exceptional intrinsic thermoelectric performance. Pristine NaCdSb exhibits semiconductor behaviors with an experimental hole concentration of 2.9×10 18 cm −3 and a calculated band gap of 0.5 eV. As the temperature increases, the hole concentration rises gradually and approaches its optimal one, leading to a high power factor of 11.56 μW cm −1 K −2 at 673 K. The ultralow thermal conductivity is derived from the small phonon group velocity and short phonon lifetime, ascribed to the structural anharmonicity of Cd−Sb bonds. As a consequence, a maximum zT of 1.3 at 673 K has been achieved without any doping optimization or structural modification, demonstrating that NaCdSb is a remarkable thermoelectric compound with great potential for performance improvement.

关键词： Electron-Crystal NaCdSb Phonon-Glass Thermoelectric Properties Zintl Phase

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In Situ Self-Assembly of Fluorogenic RNA Nanozipper Enables Real-Time Imaging of Single Viral mRNA Translation

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Angewandte Chemie 2023年第25期135卷

作者： Yu-Peng Zhang Prof. Zhi-Gang Wang Yi-Fan Tian Lin-Han Jiang Liang Zhao Prof. De-Ming Kong Prof. Xing Li Prof. Dai-Wen Pang Prof. Shu-Lin Liu State Key Laboratory of Medicinal Chemical Biology Tianjin Key Laboratory of Biosensing and Molecular Recognition Research Center for Analytical Sciences College of Chemistry and School of Medicine Nankai University Tianjin 300071 P. R. China Contribution: Conceptualization (equal) Data curation (lead) Formal analysis (equal) Investigation (lead) Methodology (lead) Writing - original draft (equal) Writing - review & editing (equal) Contribution: Data curation (supporting) Formal analysis (equal) Investigation (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Contribution: Investigation (supporting) Contribution: Resources (supporting) Writing - review & editing (supporting) Beijing Institutes of Life Science Chinese Academy of Science Beijing 100101 China Contribution: Methodology (equal) Resources (equal) Haihe Laboratory of Sustainable Chemical Transformations Tianjin 300192 China Contribution: Resources (supporting) Supervision (supporting) Engineering Research Center of Nano Geomaterials of Ministry of Education Faculty of Materials Science and Chemistry China University of Geosciences Wuhan 430074 P. R. China Contribution: Conceptualization (equal) Funding acquisition (lead) Methodology (equal) Project administration (equal) Software (lead) Writing - original draft (equal) Writing - review & editing (lead)

Real-time visualization of individual viral mRNA translation activities in live cells is essential to obtain critical details of viral mRNA dynamics and to detect its transient responses to environmental stress. Fluorogenic RNA aptamers are powerful tools for real-time imaging of mRNA in live cells, but monitoring the translation activity of individual mRNAs remains a challenge due to their intrinsic photophysical properties. Here, we develop a genetically encoded turn-on 3,5-difluoro-4-hydroxybenzylidene imidazolinone (DFHBI)-binding RNA nanozipper with superior brightness and high photostability by in situ self-assembly of multiple nanozippers along single mRNAs. The nanozipper enables real-time imaging of the mobility and dynamic translation of individual viral mRNAs in live cells, providing information on the spatial dynamics and translational elongation rate of viral mRNAs.

关键词： Aptamers Nanozippers Single mRNA Imaging Translation

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Chromatin 3D structure, phase separation and disease

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Life Medicine 2023年第2期2卷 3页

作者： Lili Fan Xinyi Liu Diana Guallar Junjun Ding Guangzhou Key Laboratory of Formula-Pattern of Traditional Chinese Medicine School of Traditional Chinese Medicine Jinan University Guangzhou 510632 China RNA Biomedical Institute Sun Yat-sen Memorial Hospital Zhongshan School of Medicine Sun Yat-sen University Guangzhou 510080 China Advanced Medical Technology Center The First Affiliated Hospital Zhongshan School of Medicine Sun Yat-sen University Guangzhou 510006 China Center for Stem Cell Biology and Tissue Engineering Key Laboratory for Stem Cells and Tissue Engineering Ministry of Education Zhongshan School of Medicine Sun Yat-sen University Guangzhou 510006 China Center for Research in Molecular Medicine and Chronic Diseases Universidade de Santiago de Compostela Santiago de Compostela 15782 Spain RNA Biomedical Institute Sun Yat-sen Memorial Hospital Zhongshan School of Medicine Sun Yat-sen University Guangzhou 510080 China Advanced Medical Technology Center The First Affiliated Hospital Zhongshan School of Medicine Sun Yat-sen University Guangzhou 510006 China Center for Stem Cell Biology and Tissue Engineering Key Laboratory for Stem Cells and Tissue Engineering Ministry of Education Zhongshan School of Medicine Sun Yat-sen University Guangzhou 510006 China Department of Histology and Embryology School of Basic Medical Sciences Guangzhou Medical University Guangzhou 511436 China West China Biomedical Big Data Center West China Hospital Sichuan University Chengdu 610041 China

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Regularized logistic regression with network-based pairwise interaction for biomarker identification in breast cancer

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BMC bioinformatics 2016年第1期17卷 108页

作者： Meng-Yun Wu Xiao-Fei Zhang Dao-Qing Dai Le Ou-Yang Yuan Zhu Hong Yan School of Statistics and Management Shanghai University of Finance and Economics Guoding Road Shanghai 200433 China. wu.mengyun@***. Key Laboratory of Mathematical Economics SUFE Ministry of Education Guoding Road Shanghai 200433 China. wu.mengyun@***. School of Mathematics and Statistics & Hubei Key Laboratory of Mathematical Sciences Central China Normal University Luoyu Road Wuhan 430079 China. zhangxf@***. Intelligent Data Center and Department of Mathematics Sun Yat-Sen University Xingang West Road Guangzhou 510275 China. stsddq@***. College of Information Engineering Shenzhen University Nanhai Avenue Shenzhen 518060 China. ouyangle@***. School of Automation China University of Geosciences Lumo Road Wuhan 430074 China. zhuyuan7@***. Department of Electronic and Engineering City University of Hong Kong Tat Chee Avenue Hong Kong 999077 China. h.yan@cityu.edu.hk.

BACKGROUND:To facilitate advances in personalized medicine, it is important to detect predictive, stable and interpretable biomarkers related with different clinical characteristics. These clinical characteristics may be heterogeneous with respect to underlying interactions between genes. Usually, traditional methods just focus on detection of differentially expressed genes without taking the interactions between genes into account. Moreover, due to the typical low reproducibility of the selected biomarkers, it is difficult to give a clear biological interpretation for a specific disease. Therefore, it is necessary to design a robust biomarker identification method that can predict disease-associated interactions with high reproducibility. RESULTS:In this article, we propose a regularized logistic regression model. Different from previous methods which focus on individual genes or modules, our model takes gene pairs, which are connected in a protein-protein interaction network, into account. A line graph is constructed to represent the adjacencies between pairwise interactions. Based on this line graph, we incorporate the degree information in the model via an adaptive elastic net, which makes our model less dependent on the expression data. Experimental results on six publicly available breast cancer datasets show that our method can not only achieve competitive performance in classification, but also retain great stability in variable selection. Therefore, our model is able to identify the diagnostic and prognostic biomarkers in a more robust way. Moreover, most of the biomarkers discovered by our model have been verified in biochemical or biomedical researches. CONCLUSIONS:The proposed method shows promise in the diagnosis of disease pathogenesis with different clinical characteristics. These advances lead to more accurate and stable biomarker discovery, which can monitor the functional changes that are perturbed by diseases. Based on these predictions, researche

关键词： Protein-protein interaction network Edge-biomarker discovery Network-based pairwise interaction Node degree Adaptive elastic net

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