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Accelerating GW calculations through machine-learned dielectric matrices

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npj Computational Materials 2023年第1期9卷 437-445页

作者： Mario G.Zauchner Andrew Horsfield Johannes Lischner Department of Materials Thomas Young CentreImperial College LondonSouth Kensington CampusLondon SW72AZUK

The GW approach produces highly accurate quasiparticle energies,but its application to large systems is computationally challenging due to the difficulty in computing the inverse dielectric *** address this challenge,we develop a machine learning approach to efficiently predict density–density response functions(DDRF)in *** atomic decomposition of the DDRF is introduced,as well as the neighborhood density–matrix descriptor,both of which transform in the same way under *** resulting DDRFs are then used to evaluate quasiparticle energies via the GW *** assess the accuracy of this method,we apply it to hydrogenated silicon clusters and find that it reliably reproduces HOMO–LUMO gaps and quasiparticle energy *** accuracy of the predictions deteriorates when the approach is applied to larger clusters than those in the training *** advances pave the way for GW calculations of complex systems,such as disordered materials,liquids,interfaces,and nanoparticles.

关键词： materials dielectric quasi

Recent Advance in the Solar Wind Magnetosphere Ionosphere Link Explorer(SMILE)Mission

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空间科学学报 2022年第4期42卷 568-573页

作者： WANG Chi BRANDUARDI-RAYMONT G ESCOUBET C P State Key Laboratory of Space Weather National Space Science CenterChinese Academy of SciencesBeijing 100190 Mullard Space Science Laboratory University College LondonLondon RH56NT European Space Agency/European Space Research and Technology centre Noordwijk 2201 AZ

The SMILE(Solar wind Magnetosphere Ionosphere Link Explorer)mission is a joint space science mission between the European Space Agency(ESA)and the Chinese Academy of Sciences(CAS),aiming to understand the interaction of the solar wind with the Earth’s magnetosphere in a global *** mission was adopted by CAS in November 2016 and by ESA in March 2019 with a target launch date in the year *** report the recent progress of SMILE mission by May,2022.

关键词： SMILE Soft X-ray Imager(SXI) Ultra-Violet Imager(UVI) Light Ion Analyzer(LIA) MAGnetometer(MAG)

Effects of Transparent Testa8(TT8) gene and Homeobox12(HB12) gene silencing in alfalfa(Medicago sativa L.) on molecular structure spectral profile in relation to energy,degradation,and fermentation characteristics in ruminant systems

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Animal Nutrition 2023年第3期14卷 79-87页

作者： Yaogeng Lei Abdelali Hannoufa Peiqiang Yu Department of Animal and Poultry Science College of Agriculture and BioresourcesUniversity of Saskatchewan51 Campus DriveSaskatoonSK S7N5A8Canada london Research and Development centre Agriculture and Agri-Food Canada1391 Sandford StreetLondonON N5V 4T3Canada

Alfalfa(Medicago sativa L.) is a legume forage that is widely cultivated owing to its high biomass yield and favorable nutrient values. However, alfalfa contains relatively high lignin, which limits its *** of two transcriptional factors, Transparent Testa8(TT8) and Homeobox12(HB12), has been proposed to reduce lignin content in alfalfa. Therefore, silencing of TT8(TT8i) and HB12(HB12i) in alfalfa was achieved by RNAi technology. The objective of this project was to determine effect of gene modification through silencing of TT8 and HB12 genes in alfalfa plants on lignin and phenolic content,bioenergic value, nutrient supply from rumen degradable and undegradable fractions, and in vitro ammonia production in response to the silencing of TT8 and HB12 genes in alfalfa. All gene silenced alfalfa plants(5 TT8i and 11 HB12i) were grown under greenhouse conditions with wild type as a *** were analyzed for bioactive compounds, degradation fractions, truly digestible nutrients, energetic values and in vitro ammonia productions in ruminant systems. Furthermore, relationships between physiochemical, metabolic and fermentation characteristics and molecular spectral parameters were determined using vibrational molecular spectroscopy. Results showed that the HB12i had higher lignin, while TT8i had higher phenolics. Both silenced genotypes had higher rumen slowly degraded carbohydrate fractions and truly digestible neutral detergent fiber, but lower rumen degradable protein fractions. Moreover, the HB12i had lower truly digestible crude protein, energetic values and ammonia production compared with other silenced genotypes. In addition, in relation to the nutritive values of alfalfa, structural carbohydrate parameters were negatively correlated, whereas alpha/beta ratio in protein structure was positively correlated. Furthermore, good predictions were obtained for degradation of protein and carbohydrate fractions and energy values from molecular

关键词： Gene silencing Homeobox12(HB12)gene Transparent Testa8(TT8)gene Alfalfa(Medicago sativa L.) Ruminant system Fermentation and degradation

Polyglutamine diseases: looking beyond the neurodegenerative universe

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Neural Regeneration Research 2021年第6期16卷 1186-1187页

作者： Michal Mielcarek Mark Isalan Department of Life Sciences Imperial College LondonLondonUK Imperial College centre for Synthetic Biology Imperial College LondonLondonUK

Multisystem disorders are often manifested by affecting more than one bodily system or *** have recently reported a significantly higher prevalence of coexisting conditions in the cohorts of both pre-and symptomatic Huntington’s disease(HD)gene *** reported that even pre-symptomatic HD patients had a significantly higher number of comorbid conditions,while the symptomatic group of HD patients was characterized by a significantly lower percentage of subjects without any comorbidity(7%)in comparison to the control group(50%).

关键词： Huntington diseases patients

Monkeypox claims new victims: the outbreak in men who have sex with men

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Infectious Diseases of Poverty 2022年第4期11卷 91-93页

作者： Xiaoning Liu Zheng Zhu Yun He Jia Wen Lim Bethany Lane Hui Wang Qiaoli Peng Liqin Sun Hongzhou Lu Department of Infectious Diseases National Clinical Research Center for Infectious DiseasesThe Third People's Hospital of ShenzhenShenzhen 518112GuangdongChina National Heart&Lung Institute Faculty of MedicineImperial College LondonLondonUK School of Nursing Fudan UniversityShanghaiChina Fudan University centre for Evidence-Based Nursing:A Joanna Briggs Institute centre of Excellence ShanghaiChina NYU Rory Meyers College of Nursing New York UniversityNew YorkNYUSA St Bartholomew's Hospital LondonUK

Monkeypox has a very prominent regional *** has been confined to Western and Central African *** cases found in countries outside Africa generally have a history of sojourn in endemic ***,the recent multinational outbreak of monkeypox cases in Europe in early May 2022 has revealed a changing epidemiological trend,those confirmed cases had no sojourn history in endemic areas and with a high proportion of cases involving men who have sex with men(MSM).Among the MSM cases,many of them presented atypical clinical manifestations of monkeypox and with other sexually transmitted diseases *** with the high social interactivity in this community,there is likely a higher risk of monkeypox transmission in this *** an infectious disease surveillance system,maintaining highly vigilant regarding the transmission of monkeypox in MSM,and responding promptly are necessary and effective measures to contain the outbreak.

关键词： Monkeypox Men have sex with men Public health Infectious diseases

Building Expertise on FAIR Through Evolving Bring Your Own Data(BYOD) Workshops: Describing the Data, Software, and Management-focused Approaches and Their Evolution

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Data Intelligence 2024年第2期6卷 429-456页

作者： César H.Bernabé Lieze Thielemans Rajaram Kaliyaperumal Claudio Carta Shuxin Zhang Celia W.G.van Gelder Nirupama Benis Luiz Olavo Bonino da Silva Santos Ronald Cornet Bruna dos Santos Vieira Nawel Lalout Ines Henriques Alberto Camara Ballesteros Kees Burger Martijn G.Kersloot Friederike Ehrhart Esther van Enckevort Chris T.Evelo Alasdair J.G.Gray Marc Hanauer Kristina Hettne Joep de Ligt Arnaldo Pereira Nuria Queralt-Rosinach Erik Schultes Domenica Taruscio Andra Waagmeester Mark D.Wilkinson Egon L.Willighagen Mascha Jansen Barend Mons Marco Roos Annika Jacobsen Biosemantics Group Department of Human GeneticsLeiden University Medical CentreLeidenThe Netherlands NIHR Academic Fellow in General Practice University College London and The Royal Free NHS Foundation Trust National centre for Rare Diseases Istituto Superiore di SanitaRomeItaly Department of Medical Informatics Amsterdam UMC location University of AmsterdamMeibergdreef 9AmsterdamThe Netherlands Amsterdam Public Health Methodology&Digital HealthAmsterdamThe Netherlands Health-Rl UtrechtThe Netherlands Semantics Services and Cybersecurity groupUniversity of TwenteEnschedeThe Netherlands Department of Medical Imaging Radboud Institute for Health SciencesRadboud University Medical CenterNijmegenThe Netherlands Department of Medical BioSciences Radboud University Medical CenterNijmegenThe Netherlands The Duchenne Parent Project VeneendaalThe Netherlands Departamento de Biotecnologia-Biologia Vegetal Escuela Tecnica Superior de Ingenieria AgronomicaAlimentaria y de BiosistemasCentro de Biotecnologia y Genomica de PlantasUniversidad Politecnica de Madrid(UPM)-Instituto Nacional de Investigacion y Tecnologia Agraria y Alimentaria-CSIC(INIA-CSIC).Campus MontegancedoPozuelo de Alarcon(Madrid)Spain Castor AmsterdamThe Netherlands Department of Bioinformatics-BiGCaT Maastricht UniversityMaastrichtThe Netherlands University Medical Center Groningen University of GroningenGroningenThe Netherlands Maastricht centre for Systems Biology(MaCSBio) Maastricht UniversityMaastrichtThe Netherlands Department of Computer Science Heriot-Watt UniversityEdinburghUK INSERM US14-OrphanetPlateforme Maladies RaresParisFrance centre for Digital Scholarship Leiden University LibrariesThe Netherlands Center for Molecular Medicine Cancer Genomics NetherlandsDepartment of GeneticsUniversity Medical Center UtrechtUniversity UtrechtThe Netherlands University of Aveiro DETI/IEETAAveiroPortugal GO FAIR Foundation LeidenThe Netherlands The Leiden Academic Center for Drug Research LeidenThe Netherlands Micel

Since 2014,"Bring Your Own Data"workshops(BYODs)have been organised to inform people about the process and benefits of making resources Findable,Accessible,Interoperable,and Reusable(FAIR,and the FAIRification process).The BYOD workshops'content and format differ depending on their goal,context,and the background and needs of ***-focused BYODs educate domain experts on how to make their data FAIR to find new answers to research ***-focused BYODs promote the benefits of making data FAIR and instruct project managers and policy-makers on the characteristics of FAIRification ***-focused BYODs gather software developers and experts on FAIR to implement or improve software resources that are used to support ***,these BYODs intend to foster collaboration between different types of stakeholders involved in data management,curation,and reuse(*** experts,trainers,developers,data owners,data analysts,FAIR experts).The BYODs also serve as an opportunity to learn what kind of support for FAIRification is needed from different communities and to develop teaching materials based on practical examples and *** this paper,we detail the three different structures of the BYODs and describe examples of early BYODs related to plant breeding data,and rare disease registries and biobanks,which have shaped the structure of the *** discuss the latest insights into making BYODs more productive by leveraging our almost ten years of training experience in these workshops,including successes and encountered ***,we examine how the participants'feedback has motivated the research on FAIR,including the development of workflows and software.

关键词： FAIR FAIRification FAIR expertise Bring Your Own Data Workshop BYOD

Greenness and Asthma in the Middle-Aged and Elderly Population in a Prospective Cohort Study—China,2011–2018

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China CDC weekly 2022年第42期4卷 931-935,I0002页

作者： Jiawei Wang Teng Yang Zhihu Xu Jianbo Jin Yuxin Wang Guoxing Li Jing Huang Department of Occupational and Environmental Health Sciences Peking University School of Public HealthBeijingChina Environmental Research Group MRC Centre for Environment and HealthImperial College LondonLondonUK Deep Medicine Nuffield Department of Women’s and Reproductive HealthUniversity of OxfordOxfordUK

Summary What is already known about this topic?Greenness,which refers to the density of vegetated land,has been identified as an essential component of a healthy built environment for human *** environment plays a critical role in the progression of early-onset or late-onset *** is added by this report?Based on the China Health and Retirement Longitudinal Study from 2011 to 2018,this study indicates a negative association between greenness and asthma in the middle-aged and elderly population.

关键词： asthma Middle Population

Application of evidence-based medicine methods in integrative oncology research

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Journal of Traditional Chinese Medical Sciences 2023年第2期10卷 129-132页

作者： Jianping Liu Sijia Zhu Nicola Robinson centre for Evidence-Based Chinese Medicine Beijing University of Chinese MedicineBeijing100029China School of Health and Social Care London South Bank UniversityLondonSE10AAUnited Kingdom

To present the advances of evidence-based medicine and clinical research methodology in integrative oncology,we conducted a literature review of real-world studies of traditional Chinese medicine(TCM)in cancer care and summarized the available *** randomized controlled trials(pRCTs)and clinical registry studies are becoming more popular as they could compensate for the limitations of *** RCTs of TCM for cancer treatment as well as systematic reviews have been *** most investigated therapies are based on acupuncture,Chinese herbal compounds,and Chinese patent *** has a significant advantage in relieving cancer-related *** studies focus more on improving clinical symptoms and laboratory ***,the patient's quality of life deserves more attention.

关键词： Evidence-based medicine Integrative oncology Traditional Chinese medicine Research design Pragmatic clinical trial Registries

Resolution-enhanced X-ray fluorescence microscopy via deep residual networks

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npj Computational Materials 2023年第1期9卷 1935-1942页

作者： Longlong Wu Seongmin Bak Youngho Shin Yong S.Chu Shinjae Yoo Ian K.Robinson Xiaojing Huang Computational Science Initiative Brookhaven National LaboratoryUptonNY 11973USA Condensed Matter Physics and Materials Science Department Brookhaven National LaboratoryUptonNY 11973USA National Synchrotron Light Source II Brookhaven National LaboratoryUptonNY 11973USA Materials Engineering Research Facility Applied Materials DivisionArgonne National LaboratoryLemontIL 60439USA london centre for Nanotechnology University College LondonLondon WC1E 6BTUK

Multimodal hard X-ray scanning probe microscopy has been extensively used to study functional materials providing multiple contrast *** instance,combining ptychography with X-ray fluorescence(XRF)microscopy reveals structural and chemical properties *** ptychography can achieve diffraction-limited spatial resolution,the resolution of XRF is limited by the X-ray probe ***,we develop a machine learning(ML)model to overcome this problem by decoupling the impact of the X-ray probe from the XRF *** enhanced spatial resolution was observed for both simulated and experimental XRF data,showing superior performance over the state-of-the-art scanning XRF method with different nano-sized X-ray *** spatial resolutions were also observed for the accompanying XRF tomography *** this probe profile deconvolution with the proposed ML solution to enhance the spatial resolution of XRF microscopy will be broadly applicable across both functional materials and biological imaging with XRF and other related application areas.

关键词： resolution overcome instance