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Analyzing machine learning models to accelerate generation of fundamental materials insights

npj Computational Materials 2019年第1期5卷 858-866页

作者： Mitsutaro Umehara Helge S.Stein Dan Guevarra Paul f.Newhouse david A.Boyd John M.Gregoire Joint Center for Artificial Photosynthesis California Institute of TechnologyPasadenaCA 91125USA future Mobility Research Department Toyota Research Institute of North AmericaAnn ArborMI 48105USA

Machine learning for materials science envisions the acceleration of basic science research through automated identification of key data relationships to augment human interpretation and gain scientific understanding.A primary role of scientists is extraction of fundamental knowledge from data,and we demonstrate that this extraction can be accelerated using neural networks via analysis of the trained data model itself rather than its application as a prediction *** neural networks excel at modeling complex data relationships in multi-dimensional parameter spaces,such as that mapped by a combinatorial materials science *** a performance metric in a given materials space provides direct information about(locally)optimal materials but not the underlying materials science that gives rise to the variation in *** building a model that predicts performance(in this case photoelectrochemical power generation of a solar fuels photoanode)from materials parameters(in this case composition and Raman signal),subsequent analysis of gradients in the trained model reveals key data relationships that are not readily identified by human inspection or traditional statistical *** interpretation of these key relationships produces the desired fundamental understanding,demonstrating a framework in which machine learning accelerates data interpretation by leveraging the expertize of the human *** also demonstrate the use of neural network gradient analysis to automate prediction of the directions in parameter space,such as the addition of specific alloying elements,that may increase performance by moving beyond the confines of existing data.

关键词： neural prediction desired

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Mice lacking perforin have improved regeneration of the injured femoral nerve

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Neural Regeneration Research 2022年第8期17卷 1802-1808页

作者： Igor Jakovčevski Monika von Düring david Lutz Maja Vulović Mohammad Hamad Gebhard Reiss Eckart förster Melitta Schachner Institut für Anatomie und Klinische Morphologie Universität Witten/HerdeckeWittenGermany Department of Neuroanatomy and Molecular Brain Research Ruhr University BochumBochumGermany Department of Anatomy Faculty of Medical SciencesUniversity of KragujevacKragujevacSerbia Keck Center for Collaborative Neuroscience and Department of Cell Biology and Neuroscience Rutgers UniversityPiscatawayNJUSA

The role that the immune system plays after injury of the peripheral nervous system is still not completely ***,a natural killer cell-and T-lymphocyte-derived enzyme that mediates cytotoxicity,plays important roles in autoimmune diseases,infections and central nervous system trauma,such as spinal cord *** dissect the roles of this single component of the immune response to injury,we tested regeneration after femoral nerve injury in perforin-deficient(Pfp^(-/-))and wild-type control *** frame motion analysis showed better motor recovery in Pfp^(-/-)mice compared with control mice at 4 and 8 weeks after *** tracing of the motoneuron axons regrown into the motor nerve branch demonstrated more correctly projecting motoneurons in the spinal cord of Pfp^(-/-)mice compared with *** of regrown axons measured by g-ratio was more extensive in Pfp^(-/-)than in wild-type mice in the motor branch of the femoral ***^(-/-)mice displayed more cholinergic synaptic terminals around cell bodies of spinal motoneurons after injury than the injured *** histologically analyzed lymphocyte infiltration 10 days after surgery and found that in Pfp^(-/-)mice the number of lymphocytes in the regenerating nerves was lower than in wild-types,suggesting a closed blood-nerve barrier in Pfp^(-/-)*** conclude that perforin restricts motor recovery after femoral nerve injury owing to decreased survival of motoneurons and reduced myelination.

关键词： blood-nerve barrier femoral nerve injury locomotor recovery lymphocytes myelination NK-cells perforin reinnervation

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Role of membrane and compound properties in affecting the rejection of pharmaceuticals by different RO/Nf membranes

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frontiers of Environmental Science & Engineering 2017年第6期11卷 193-205页

作者： Yang-ying Zhao fan-xin Kong Zhi Wang Hong-wei Yang Xiao-mao Wang Yuefeng f. Xie T. david Waite State Key Joint Laboratory of Environment Simulation and Pollution Control School of Environment Tsinghua University Beijing 100084 China School of Chemical Engineering China University of Petroleum Beijing 102249 China Environmental Engineering Programs The Pennsylvania State University Middletown PA 17057 USA School of Civil and Environmental Engineering The University of New South Wales Sydney NSW 2052 Australia

This study was conducted to assess the merits and limitations of various high-pressure membranes, tight nanofiltration （Nf） membranes in particular, for the removal of trace organic compounds （TrOCs）. The performance of a low-pressure reverse osmosis （LPRO） membrane （ESPA1）, a tight Nf membrane （Nf90） and two loose Nf membranes （HL and Nf270） was compared for the rejection of 23 different pharmaceuticals （PhACs）. Efforts were also devoted to understand the effect of adsorption on the rejection performance of each membrane. Difference in hydrogen bond formation potential （HfP） was taken into consideration. Results showed that Nf90 performed similarly to ESPA1 with mean rejection higher than 95%. Nf270 outperformed HL in terms of both water permeability and PhAC rejection higher than 90%. Electrostatic effects were more significant in PhAC rejection by loose Nf membranes than tight Nf and LPRO membranes. The adverse effect of adsorption on rejection by HL and ESPA1 was more substantial than Nf270 and Nf90, which could not be simply explained by the difference in membrane surface hydrophobicity, selective layer thickness or pore size. The HL membrane had a lower rejection of PhACs of higher hydrophobicity （log D〉0） and higher HfP （〉0.02）. Nevertheless, the effects of PhAC hydrophobicity and HfP on rejection by ESPA1 could not be discerned. Poor rejection of certain PhACs could generally be explained by aspects of steric hindrance, electrostatic interactions and adsorption. High-pressure membranes like Nf90 and Nf270 have a high promise in TrOC removal from contaminated water.

关键词： Trace organic compounds (TrOCs) Nanofiltration (Nf) Adsorption Membrane properties Water treatment

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The 17th Workshop on Antarctic Meteorology and Climate and 7th Year of Polar Prediction in the Southern Hemisphere Meeting

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Advances in Atmospheric Sciences 2023年第9期40卷 1722-1729页

作者： Anastasia J.TOMANEK Matthew A.LAZZARA david E.MIKOLAJCZYK Taylor P.NORTON Isabella I.ONSI david H.BROMWICH Mariana f.LITELL Antarctic Meteorological Research and Data Center Space Scienceand Engineering CenterUniversity of Wisconsin-MadisonMadisonWI 53706USA Department of Atmospheric Sciences University of Wisconsin-MadisonMadisonWI 53706USA Department of Physical Sciences School of EngineeringScienceand MathematicsMadison Area Technical CollegeMadisonWI 53704USA Polar Meteorology Group Byrd Polar&Climate Research CenterThe Ohio State UniversityColumbusOH 43210USA

*** August 2022 marked the 17th Workshop on Antarctic Meteorology and Climate(WAMC)which was held in a hybrid format at the Pyle Center at the University of Wisconsin-Madison(UW-Madison)in Madison,WI,*** workshop is the first partial in-person gathering since the 14th WAMC(Lazzara et al.,2018)as the 15th WAMC was canceled due to the COVID-19 pandemic,and the 16th WAMC(Bromwich et al.,2022)was purely *** members of the Antarctic meteorological community gathered at this meeting to present and discuss weather-related topics encompassing scientific research and support operations within Antarctic meteorology and *** conversations aimed to share and discuss results,future developments,and build collaborative plans.

关键词： Antarctic meteorology meteorological

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Cultural differences defne diagnosis and genomic medicine practice: implications for undiagnosed diseases program in China

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frontiers of Medicine 2013年第3期7卷 389-394页

作者： Xiaohong Duan Thomas Markello david Adams Camilo Toro Cynthia Tifft William A. Gahl Cornelius f. Boerkoel Department of Oral Biology Clinic of Oral Rare Diseases and Genetic Diseases School of Stomatology the Fourth Military Medical University NIH Undiagnosed Diseases Program NIH Offce of Rare Diseases Research and NHGRI

Despite the current acceleration and increasing leadership of Chinese genetics research,genetics and its clinical application have largely been imported to China from the *** genetics nor the scientifc reductionism underpinning its clinical application is integral to the traditional Chinese *** that disease concepts and their incumbent diagnoses are historically derived and culturally meaningful,we hypothesize that the cultural expectations of genetic diagnoses and medical genetics practice differ between the Occident and ***,we suggest that an undiagnosed diseases program in China will differ from the recently established Undiagnosed Diseases Program at the United States National Institutes of Health;a culturally sensitive concept will integrate traditional Chinese understanding of disease with the scientifc reductionism of Occidental medicine.

关键词： genetics cultural differences undiagnosed diseases program

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Gas flow in rotary kilns

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Particuology 2010年第6期8卷 613-616页

作者： Patrick R.Davies Michael J.S.Norton D.Ian Wilson John f.davidson david M.Scott Department of Chemical Engineering and Biotechnology University of CambridgePembroke StreetCambridgeCB2 3RAUK

This paper describes an experimental investigation on the flow characteristics within a rotating cylinder containing a rolling bed of sand. The axis of the cylinder was horizontal and there was no axial bulk flow of particles. The velocity field of the gas flowing through the cylinder was measured by hot-wire anemometry. The measurements indicate that the velocity field is asymmetric with respect to a diameter perpendicular to the granular bed. CfD calculations confirm this finding. The gas velocity profiles are crucial in determining heat transfer from gas to solid.

关键词： Rotating cylinderVelocity profile

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Effects of anthropogenic disturbances on natural regeneration and population structure of gum arabic tree (Acacia senegal)in the woodlands of Lake Baringo ecosystem, Kenya

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Journal of forestry Research 2017年第4期28卷 775-785页

作者： Stephen f. Omondi david W. Odee George O. Ongamo James I. Kanya Damase P. Khasa Kenya forestry Research Institute P.O. Box 2041200200 NairobiKenya School of Biological Sciences University of NairobiP. O. Box 30197-00100NairobiKenya Centre for forest Research and Institute for Systems andIntegrative Biology Universite′ LavalSainte-FoyQC G1V 0A6Canada

Despite the ecological and economic importance of Acacia senegal, little is known about the effects of anthropogenic disturbances on its natural regeneration patterns and population structure. We investigated the effects of these factors within the Lake Baringo woodland ecosystem. Data was collected from 60 plots of 20 m × 20 m systematically distributed in four A. senegal-dominated populations within the Lake Baringo woodland. Sample populations spanned a degradation gradient measured by a population disturbance index (PDI). Trees were measured for diameter at breast height (DBH) and categorized by growth stages: seedling, sapling and adult tree. Higher seedling and sapling densities were recorded in lightly than heavily disturbed populations, but only sapling density was significantly different between the two disturbance levels (P = 0.02). Lightly disturbed populations revealed a reversed J-shape size-class distribution (SCD) indicative of stable structure unlike the heavily disturbed populations. The quotient and permutation indices indicated unstable populations with episodic recruitment and mortality. Our study reveals that natural regeneration and population structure of A. senegal were affected majorly by selective harvesting and heavy browsing. Suitable management strategies to control livestock grazing and illegal tree harvesting within the woodland is required to promote conservation of the species genetic resources

关键词： Anthropogenic disturbance Population dynamics Renewal rate Selective harvesting Tropical woodland

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Proteomic analysis of f_(1)hybrids and intermediate variants in a Littorina saxatilis hybrid zone

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Current Zoology 2022年第3期68卷 351-359页

作者： Angel P.DIZ Mónica R.ROMERO Juan GALINDO María SAURA david O.f.SKIBINSKI Emilio ROLÁN-ALVAREZ Centro de Investigación Mariña(CIM-UVIGO) Universidade de VigoVigo 36310Spain Departamento de Mejora Genética Animal INIAMadrid 28040Spain Institute of Life Science Swansea University Medical SchoolSwansea SA28PPUK

Proteomic analysis was carried out on the Crab(upper-shore)and Wave(lower-shore)ecotypes of Littorina saxatilis from a hybrid zone at Silleiro Cape,*** profiles of individual snails were *** expression in f_(1)hybrid snails bred in the laboratory and snails with intermediate shell phenotypes collected from the mid-shore were compared with Crab and Wave ecotypes using analytical approaches used to study *** analysis over many protein spots showed that the f_(1)snails are distinct from both ecotypes but closer to the Wave *** intermediate snails are highly variable,some closer to the Crab and others to the Wave *** on a protein by protein basis,some proteins are significantly closer in expression to the Crab and others to the Wave ecotype for both f_(1)and intermediate ***,a significant majority of proteins were closer in expression to the Wave ecotype for the f_(1),consistent with the multivariate *** such significant majority toward either the Crab or Wave ecotype was observed for the intermediate *** closer similarity of f_(1)and Wave ecotype expression patterns could be the result of similar selective pressures in the similar mid-shore and low-shore *** a significantly larger number of proteins,intermediate snails were closer in expression to the ecotype having the lower expression,for both Crab and Wave *** is somewhat unexpected as lower expression might be expected to be an indication of impairment of function and lower *** analysis could be important for the identification of candidate proteins useful for gaining improved understanding of adaptation and barriers to gene flow in hybrid zones.

关键词： f_(1)hybrids gene expression marine invertebrates molecular phenotype reproductive isolation speciation

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Changes in human hepatic metabolism in steatosis and cirrhosis

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World Journal of Gastroenterology 2017年第15期23卷 2685-2695页

作者： Zoe Schofield Michelle AC Reed Philip N Newsome david H Adams Ulrich L Günther Patricia f Lalor Sci-Phy-4-Health EPSRC Research and Training Centre in Physical Sciences for HealthCollege of Engineering and Physical Sciences School of Cancer Sciences at the University of Birmingham Centre for Liver Research and National Institute for Health Research(NIHR)Birmingham Liver Biomedical Research Unit 不详

AIMTo understand the underlying metabolic changes in human liver disease we have applied nuclear magnetic resonance (NMR) metabolomics analysis to human liver *** have carried out pilot study using 1H-NMR to derive metabolomic signatures from human liver from patients with steatosis, nonalcoholic steatohepatitis (NASH) or alcohol-related liver damage (ARLD) to identify species that can predict outcome and discriminate between alcohol and metabolic-induced liver *** in branched chain amino acid homeostasis, tricarboxylic acid cycle and purine biosynthesis intermediates along with betaine were associated with the development of cirrhosis in both ARLD and nonalcoholic fatty liver disease. Species such as propylene glycol and as yet unidentified moieties that allowed discrimination between NASH and ARLD samples were also detected using our *** high throughput, non-destructive technique for multiple analyte quantification in human liver specimens has potential for identification of biomarkers with prognostic and diagnostic significance.

关键词： Human Liver Metabolomics Steatosis Nuclear magnetic resonance Alcohol

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On the relevance of analytical film thickness EHD equations for isothermal point contacts: Qualitative or quantitative predictions?

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friction 2016年第4期4卷 369-379页

作者： Jean-david WHEELER Philippe VERGNE Nicolas fILLOT david PHILIPPON Univ Lyon INSA Lyon CNRS LaMCoS-UMR5259 Villeurbanne F-69621 France

Thin film and elastohydrodynamic lubrication regimes are rather young domains of tribology and they are still facing unresolved *** they rely upon a full separation of the moving surfaces by a thin (or very thin) fluid film,the knowledge of its thickness is of paramount importance,as for instance to developing lubricated mechanisms with long lasting and efficient *** a consequence,a large collection of formulae for point contacts have been proposed in the last 40 ***,their accuracy and validity have rarely been *** purpose of this paper is to offer an evaluation of the most widespread analytical formulae and to define whether they can be used as qualitative or quantitative *** methodology is based on comparisons with a numerical model for two configurations,circular and elliptical,considering both central and minimum film thicknesses.

关键词： thin film lubrication elastohydrodynamic lubrication (EHL) film thickness prediction EHD analytical equation central film thickness minimum film thickness circular contacts elliptical contacts

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