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Predicting glass structure by physics-informed machine learning

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npj computational Materials 2022年第1期8卷 1839-1847页

作者： Mikkel L.Bødker Mathieu Bauchy Tao Du john c.mauro Morten M.Smedskjaer Department of chemistry and Bioscience Aalborg University9220AalborgDenmark Physics of AmoRphous and Inorganic Solids Laboratory(PARISlab) Department of Civil and Environmental EngineeringUniversity of CaliforniaLos AngelesCA90095USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA16802USA

Machine learning(ML)is emerging as a powerful tool to predict the properties of materials,including *** ML models with knowledge of how glass composition affects short-range atomic structure has the potential to enhance the ability of composition-property models to extrapolate accurately outside of their training ***,we introduce an approach wherein statistical mechanics informs a ML model that can predict the non-linear composition-structure relations in oxide *** combined model offers an improved prediction compared to models relying solely on statistical physics or machine learning ***,we show that the combined model accurately both interpolates and extrapolates the structure of Na_(2)O–SiO_(2)***,the model is able to extrapolate predictions outside its training set,which is evidenced by the fact that it is able to predict the structure of a glass series that was kept fully hidden from the model during its training.

关键词： glasses structure glass

Implicit glass model for simulation of crystal nucleation for glass-ceramics

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npj computational Materials 2018年第1期4卷 171-177页

作者： Matthew E.McKenzie Sushmit Goyal Troy Loeffler Ling cai Indrajit Dutta David E.Baker john c.mauro Science and Technology Division Corning IncorporatedCorningNew York 14831USA Manufacturing Technology and Engineering DivisionCorning IncorporatedCorningNew York 14831USA center for Nanoscale Materials Argonne National LaboratoryArgonneIllinois 60439USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPennsylvania 16802USA

Predicting crystal nucleation behavior in glass-ceramic materials is important to create new materials for high-tech *** the evolution of crystal microstructures is a challenging problem due to the complex nature of nucleation and growth *** introduce an implicit glass model(IGM)which,through the application of a Generalized Born solvation model,effectively replaces the glass with a continuous *** permits the computational efforts to focus on nucleating atomic clusters or undissolved impurities that serve as sites for heterogeneous *** apply IGM to four different systems:binary barium silicate(with two different compositions),binary lithium silicate,and ternary soda lime silicate and validate our precipitated compositions with established phase ***,we nucleate lithium metasilicate clusters and probe their structures with *** find that the experimental microstructure matches the modeled growing cluster with IGM for lithium metasilicate.

关键词： crystal silicate lithium

Navigating energy landscapes for materials discovery:Integrating modeling,simulation,and machine learning

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Materials Genome Engineering Advances 2024年第1期2卷 21-37页

作者： Sajid Mannan Vaibhav Bihani N.M.Anoop Krishnan john c.mauro Department of civil Engineering Indian Institute of Technology DelhiHauz KhasNew DelhiIndia Yardi School of Artificial Intelligence Indian Institute of Technology DelhiHauz KhasNew DelhiIndia Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPennsylvaniaUSA

The energy landscape represents a high-dimensional mapping of the configurational states of an atomic system with their respective *** isobaric conditions,enthalpy landscapes can be used to account for volumetric changes of the *** the energy or enthalpy landscape holds the key for discovering materials with targeted properties,since the landscape encapsulates the complete thermodynamic and kinetic behavior of a system,including relaxation,metastable phases,and ***,the curse of dimensionality prohibits one from enumerating and visualizing the energy landscape-the energy landscape of an N-atom system has 3N ***,we outline the emerging computational techniques that allow the exploration of complex energy landscapes of materials in three distinct categories:the classical,metaheuristic,and machine learning *** discuss the advantages and disadvantages associated with each of these methods,with a focus on the nature of problems where they can provide excellent solutions(and vice versa).Altogether,in addition to giving an overview of existing approaches,we hope the review provides an impetus to develop novel methods to explore the energy landscapes that can,in turn,provide both a fundamental understanding of the physics of materials and accelerate the discovery of novel materials.

关键词： energy landscape enthalpy landscape machine learning molecular simulation optimization

Targeting TrkB–PSD-95 coupling to mitigate neurological disorders

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Neural Regeneration Research 2025年第3期20卷 715-724页

作者： Xin Yang Yu-Wen Alvin Huang john Marshall Department of Molecular Biology Cell Biology and BiochemistryBrown UniversityProvidenceRIUSA Department of Neurology Warren Alpert Medical School of Brown UniversityProvidenceRIUSA center for Translational Neuroscience Robert J.and Nancy D.Carney Institute for Brain Science and Brown Institute for Translational ScienceBrown UniversityProvidenceRIUSA

Tropomyosin receptor kinase B(TrkB)signaling plays a pivotal role in dendritic growth and dendritic spine formation to promote learning and *** activity-dependent release of brain-derived neurotrophic factor at synapses binds to pre-or postsynaptic TrkB resulting in the strengthening of synapses,reflected by long-term ***,the association of postsynaptic density protein-95 with TrkB enhances phospholipase cγ-ca^(2+)/calmodulin-dependent protein kinaseⅡand phosphatidylinositol 3-kinase-mechanistic target of rapamycin signaling required for long-term *** this review,we discuss TrkB-postsynaptic density protein-95 coupling as a promising strategy to magnify brain-derived neurotrophic factor signaling towards the development of novel therapeutics for specific neurological disorders.A reduction of TrkB signaling has been observed in neurodegenerative disorders,such as Alzheimer's disease and Huntington's disease,and enhancement of postsynaptic density protein-95 association with TrkB signaling could mitigate the observed deficiency of neuronal connectivity in schizophrenia and *** with brain-derived neurotrophic factor is problematic,due to poor pharmacokinetics,low brain penetration,and side effects resulting from activation of the p75 neurotrophin receptor or the truncated TrkB.T1 *** TrkB agonists and antibodies that activate TrkB are being intensively investigated,they cannot distinguish the multiple human TrkB splicing isoforms or cell type-specific *** TrkB–postsynaptic density protein-95 coupling provides an alternative approach to specifically boost TrkB signaling at localized synaptic sites versus global stimulation that risks many adverse side effects.

关键词： Angelman syndrome autism brain-derived neurotrophic factor depression neurodegenerative disorder neurodevelopmental disorder postsynaptic density protein-95 synaptic plasticity TrkB

Utility of D-dimer in total joint arthroplasty

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World Journal of Orthopedics 2023年第3期14卷 90-102页

作者： Brenden cutter Zachary c Lum mauro Giordani john P Meehan Department of Orthopedic Surgery Valley Orthopedic Surgery Residency/Valley Consortium for Medical EducationModestoCA 95351United States Department of Orthopaedics Adult Reconstruction DivisionUniversity of CaliforniaDavis Medical CenterSacramentoCA 95817United States

As the number of patients receiving total joint replacements continues to rise,considerable attention has been directed towards the early detection and prevention of postoperative *** D-dimer has long been studied as a diagnostic tool in venous thromboembolism(VTE),this assay has recently received considerable attention in the diagnosis of periprosthetic joint infection(PJI).D-dimer values are substantially elevated in the acute postoperative period after total joint arthroplasty,with levels often exceeding the standard institutional cutoff for VTE(500µg/L).The utility of D-dimer in detecting VTE after total joint replacement is currently limited,and more research to assess its value in the setting of contemporary prophylaxis protocols is *** literature supports D-dimer as a good to excellent biomarker for the diagnosis of chronic PJI,especially when using serum sample *** should exercise caution when interpreting D-dimer levels in patients with inflammatory and hypercoagulability disorders,as the diagnostic value is *** updated 2018 Musculoskeletal Infection Society criteria,which includes D-dimer levels>860µg/L as a minor criterion,may be the most accurate for diagnosing chronic PJI to *** prospective trials with transparent lab testing protocols are needed to establish best assay practices and optimal cutoff values for D-dimer in the diagnosis of *** review summarizes the most current literature on the value of D-dimer in total joint arthroplasty and elucidates areas for future progress.

关键词： D-dimer Diagnosis Periprosthetic joint infection Venous thromboembolism Deep vein thrombosis Arthroplasty

cold plasma redistribution throughout geospace

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Science china(Technological Sciences) 2016年第9期59卷 1340-1345页

作者： Foster john c. Massachusetts Institute of Technology Haystack Observatory

The redistribution of the electrically charged cold plasma of ionospheric origin involves the equatorial,low,mid,auroral,and polar-latitude regions in a multi-step,system-wide process linking the regions of *** with ground and space-based instruments characterize the geospace plume-regularly occurring channels of enhanced plasma density flowing at both ionospheric and magnetospheric *** in the SAPS channel transports the eroded material to the noontime cusp in the ionosphere and to the dayside magnetopause at high *** the fluxes of cold plume plasma traverse the cusp and enter the polar cap,they form the polar tongue of *** the cusp the plume plasma provides a rich source of heavy ions for the magnetospheric injection and acceleration via the mechanisms operative on those field lines.

关键词： plasmasphere ionosphere geospace GPS TEc ionospheric electric field plume

Metagenomics: Facts and Artifacts, and computational challenges

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Journal of computer Science & Technology 2010年第1期25卷 71-81页

作者： john c. Wooley 叶玉珍 center for Research on BioSystems Calit2 University of California San Diego School of Informatics and computing Indiana University

Metagenomics is the study of microbial communities sampled directly from their natural environment, without prior culturing. By enabling an analysis of populations including many （so-far） unculturable and often unknown microbes, metagenomics is revolutionizing the field of microbiology, and has excited researchers in many disciplines that could benefit from the study of environmental microbes, including those in ecology, environmental sciences, and biomedicine. Specific computational and statistical tools have been developed for metagenomic data analysis and comparison. New studies, however, have revealed various kinds of artifacts present in metagenomics data caused by limitations in the experimental protocols and/or inadequate data analysis procedures, which often lead to incorrect conclusions about a microbial community. Here, we review some of the artifacts, such as overestimation of species diversity and incorrect estimation of gene family frequencies, and discuss emerging computational approaches to address them. We also review potential challenges that metagenomics may encounter with the extensive application of next-generation sequencing （NGS） techniques.

关键词： metagenomics next-generation sequencing (NGS) taxonomic/functional profiling statistical approaches comparative metagenomics

Human thrombin for the treatment of gastric and ectopic varices

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World Journal of Gastroenterology 2012年第41期18卷 5912-5917页

作者： Norma c McAvoy john N Plevris Peter c Hayes Department of Hepatology University of EdinburghRoyal Infirmary of EdinburghEdinburgh EH16 4SAUnited Kingdom

AIM:To evaluate the efficacy of human thrombin in the treatment of bleeding gastric and ectopic ***:Retrospective observational study in a Tertiary Referral *** January 1999-October 2005,we identified 37 patients who were endoscopically treated with human thrombin injection therapy for bleeding gastric and ectopic *** details including age,gender and aetiology of liver disease/segmental portal hypertension were *** thrombin was obtained from the Scottish National Blood Transfusion Service and prepared to give a solution of 250 IU/mL which was injected via a standard injection *** patient case notes were reviewed and the total dose of thrombin given along with the number of endoscopy sessions was *** haemostasis rates,rebleeding rates and mortality were catalogued along with the incidence of any immediate complications which could be attributable to the thrombin *** duration of follow up was also *** study was conducted according to the United Kingdom research ethics ***:Thirty-seven patients were included.33 patients(89%) had thrombin(250 U/mL) for gastric varices,2(5.4%) for duodenal varices,1 for rectal varices and 1 for gastric and rectal varices.(1) Gastric varices,an average of 15.2 mL of thrombin was used per ***-bleeding occurred in 4 patients(10.8%),managed in 2 by a transjugular intrahepatic portosystemic shunt(TIPSS)(one unsuccessfully who died) and in other 2 by a distal splenorenal shunt;(2) Duodenal varices(or type 2 isolated gastric varices),an average of 12.5 mL was used per patient over 2-3 endoscopy ***-bleeding occurred in one patient,which was treated by TIPSS;and(3) Rectal varices,an average of 18.3 mL was used per patient over 3 endoscopy *** re-bleeding occurred in this ***:Human thrombin is a safe,easy to use and effective therapeutic option to control haemorrhage from gastric and ectopic varices.

关键词： Variceal haemorrhage Ectopic Varices Gastric varices, Portal hypertension Thrombin

Materials-oriented integrated design and construction of structures in civil engineering—A review

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Frontiers of Structural and civil Engineering 2022年第1期16卷 24-44页

作者： Xing MING john c.HUANG Zongjin LI Institute of Applied Physics and Materials Engineering University of MacaoMacao SAR 999078China cHc Engineering LLCFairfaxVA 20030USA

Design is a goal-oriented planning activity for creating products,processes,and systems with desired functions through *** is a decision-making exploration:the design outcome may vary greatly depending on the designer’s knowledge and *** design is one type of design philosophy that takes an interdisciplinary and holistic *** civil engineering,structural design is such an activity for creating buildings and ***,structural design in many countries has emphasized a performance-based philosophy that simultaneously considers a structure’s safety,durability,serviceability,and ***,integrated design in civil engineering has become more popular,useful,and ***-oriented integrated design and construction of structures(MIDcS)combine materials engineering and structural engineering in the design stage:it fully utilizes the strengths of materials by selecting the most suitable structural forms and construction *** paper will explore real-world examples of MIDcS,including the realization of MIDcS in timber seismic-resistant structures,masonry arch structures,long-span steel bridges,prefabricated/on-site extruded light-weight steel structures,fiber-reinforced cementitious composites structures,and fiber-reinforced polymer bridge ***,advanced material design methods such as bioinspired design and structure construction technology of additive manufacturing are briefly reviewed and discussed to demonstrate how MIDcS can combine materials and structures.A unified strengthdurability design theory is also introduced,which is a human-centric,interdisciplinary,and holistic approach to the description and development of any civil infrastructure and includes all processes directly involved in the life cycle of the ***,this paper lays out future research directions for further development in the field.

关键词： integrated design and construction fiber-reinforced concrete fiber-reinforced polymer light-weight steel structures digital fabrication composites