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Designing interfaces in energy materials applications with firstprinciples calculations

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npj Computational Materials 2019年第1期5卷 990-1001页

作者： keith T.butler Gopalakrishnan Sai Gautam Pieremanuele Canepa SciML Scientific Computing DivisionRutherford Appleton LaboratoryOX110QX HarwellUK Department of Mechanical and Aerospace Engineering Princeton UniversityPrincetonNJ 08544USA Department of Materials Science and Engineering National University of SingaporeSingapore 117575Singapore

Materials for energy-related applications,which are crucial for a sustainable energy economy,rely on combining materials that form complex heterogenous ***,progress in computational materials science in describing complex interfaces is critical for improving the understanding and performance of energy ***,we present an in-depth review of the physical quantities regulating interfaces in batteries,photovoltaics,and photocatalysts,that are accessible from modern electronic structure methods,with a focus on density functional theory *** each energy application,we highlight unique approaches that have been developed to calculate interfacial properties and explore the possibility of applying some of these approaches across disciplines,leading to a unified overview of interface ***,we identify a set of challenges for further improving the theoretical description of interfaces in energy devices.

关键词： energy interfacial unified

Distributed representations of atoms and materials for machine learning

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npj Computational Materials 2022年第1期8卷 415-423页

作者： Luis M.Antunes Ricardo Grau-Crespo keith T.butler Department of Chemistry University of ReadingWhiteknightsReadingRG66DXUK SciML Scientific Computing DepartmentRutherford Appleton LaboratoryHarwellOX110QXUK

The use of machine learning is becoming increasingly common in computational materials *** build effective models of the chemistry of materials,useful machine-based representations of atoms and their compounds are *** derive distributed representations of compounds from their chemical formulas only,via pooling operations of distributed representations of *** compound representations are evaluated on ten different tasks,such as the prediction of formation energy and band gap,and are found to be competitive with existing benchmarks that make use of structure,and even superior in cases where only composition is ***,we introduce an approach for learning distributed representations of atoms,named SkipAtom,which makes use of the growing information in materials structure databases.

关键词： representations operations competitive

Interpretable and Explainable Machine Learning for Materials Science and Chemistry

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Accounts of Materials Research 2022年第6期3卷 597-607页

作者： Felipe Oviedo Juan Lavista Ferres Tonio Buonassisi keith T.butler Massachusetts Institute of Technology CambridgeMassachusetts 02139United States Microsoft AI for Good Research Lab RedmondWashington 98052United States SciML Scientific Computing DepartmentRutherford Appleton LaboratoryDidcot OX110DU.K. Department of Chemistry University of ReadingReading RG66ADU.K.

Machine learning has become a common and powerful tool in materials *** more data become available,with the use of high-performance computing and high-throughput experimentation,machine learning has proven potential to accelerate scientific research and technology *** the uptake of data-driven approaches for materials science is at an exciting,early stage,to realize the true potential of machine learning models for successful scientific discovery,they must have qualities beyond purely predictive *** predictions and inner workings of models should provide a certain degree of explainability by human experts,permitting the identification of potential model issues or limitations,building trust in model predictions,and unveiling unexpected correlations that may lead to scientific *** this work,we summarize applications of interpretability and explainability techniques for materials science and chemistry and discuss how these techniques can improve the outcome of scientific *** start by defining the fundamental concepts of interpretability and explainability in machine learning and making them less abstract by providing examples in the *** show how interpretability in scientific machine learning has additional constraints compared to general *** upon formal definitions in machine learning,we formulate the basic trade-offs among the explainability,completeness,and scientific validity of model explanations in scientific *** the context of these trade-offs,we discuss how interpretable models can be constructed,what insights they provide,and what drawbacks they *** present numerous examples of the application of interpretable machine learning in a variety of experimental and simulation studies,encompassing first-principles calculations,physicochemical characterization,materials development,and integration into complex *** discuss the varied impacts and uses of interpretabiltiy in these cases

关键词： explain purely insight

A deep convolutional neural network for real-time full profile analysis of big powder diffraction data

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npj Computational Materials 2021年第1期7卷 671-679页

作者： Hongyang Dong keith T.butler Dorota Matras Stephen W.T.Price Yaroslav Odarchenko Rahul Khatry Andrew Thompson Vesna Middelkoop Simon D.M.Jacques Andrew M.Beale Antonis Vamvakeros Department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUnited Kingdom SciML Scientific Computer DivisionSTFCRutherford Appleton LaboratoryHarwell OX110QXUnited Kingdom Finden Limited Merchant House5 East St Helens StreetAbingdon OX145EGUnited Kingdom National Physical Laboratory Hampton RoadTeddington TW110LWUnited Kingdom Flemish Institute for Technological Research VITO NVBoeretang 200Mol 2400Belgium Research Complex at Harwell Rutherford Appleton LaboratoryHarwell Science and Innovation CampusDidcotOX110FA OxfordshireUnited Kingdom Present address:Diamond Light Source Harwell Science and Innovation CampusDidcotOxfordshire OX110DEUnited Kingdom Present address:The Faraday Institution Quad OneHarwell Science and Innovation CampusOX110RA OxfordshireUnited Kingdom

We present Parameter Quantification Network(PQ-Net),a regression deep convolutional neural network providing quantitative analysis of powder X-ray diffraction patterns from multi-phase *** network is tested against simulated and experimental datasets of increasing complexity with the last one being an X-ray diffraction computed tomography dataset of a multi-phase Ni-Pd/CeO_(2)-ZrO_(2)/Al_(2)O_(3) catalytic material system consisting of ca.20,000 diffraction *** is shown that the network predicts accurate scale factor,lattice parameter and crystallite size maps for all phases,which are comparable to those obtained through full profile analysis using the Rietveld method,also providing a reliable uncertainty measure on the *** main advantage of PQNet is its ability to yield these results orders of magnitude faster showing its potential as a tool for real-time diffraction data analysis during in situ/operando experiments.

关键词： network powder analysis

Back to the drawing board:Overview of the next generation of combination therapy for inflammatory bowel disease

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World Journal of Gastroenterology 2024年第25期30卷 3182-3184页

作者： Jeffrey A Lowell Michael J Farber keith Sultan Department of Medicine Zucker School of Medicine at HofstraNorth Shore University Hospital-Long Island Jewish Medical CenterManhassetNY 11030United States Preclinical Studies New York Institute of Technology College of Osteopathic MedicineGlen HeadNY 11545United States Division of Gastroenterology Northwell HealthNorth Shore University Hospital and Long Island Jewish Medical CenterGreat NeckNY 10021United States

Inflammatory bowel disease(IBD)is entering a potentially new era of combined *** et al provide an insightful review of the current state of combination therapy,with a focus on the use of a combined biologic and immunomodulator,as well as emerging data on the future potential of dual-biologic therapy(DBT).While current evidence for DBT is limited,encouraging safety profiles and ongoing trials suggest a brighter future for this *** importance of controlled trials should be stressed in establishing new treatment *** prospective randomized trials of DBT and perhaps future combinations of biologics and small molecule therapies will hopefully guide the next generation of IBD care.

关键词： Inflammatory bowel disease Biologics Immunomodulators Dual-therapy Combination therapy

Matt Cutts: Try something new for 30 days

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新世纪智能 2024年第40期 17-19页

作者： keith

当你开始感叹生活枯燥，每天的生活除上学放学、吃饭看书、洗漱睡觉之外再无乐趣可言时，不妨试着改变你的生活方式：培养一种新的爱好，每天做一件你喜欢做的事情，或者培养一种新的生活习惯。每天只需努力一点点，你的生活就会因此而...

当你开始感叹生活枯燥，每天的生活除上学放学、吃饭看书、洗漱睡觉之外再无乐趣可言时，不妨试着改变你的生活方式：培养一种新的爱好，每天做一件你喜欢做的事情，或者培养一种新的生活习惯。每天只需努力一点点，你的生活就会因此而大不相同。A few years ago, I felt like I was stuck in a rut,

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Embracing the Year of the Dragon

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China Today 2024年第2期73卷 30-32页

作者： keith BENNETT Friends of Socialist China based in London

The Lunar New Year has increasingly become a common festival of people throughout the *** people,and people throughout the world,are looking forward to welcoming the Year of the Dragon,which falls on February 10,*** Dragon is considered the most auspicious of the 12 signs in the Chinese zodiac and this year is specifically the Year of the Wood Dragon,the first since *** to Lifestyle Asia,“Wood Dragons enjoy fulfilling ***’re likely to materialize all their ambitions into actions,coming up with truly revolutionary ideas.”

关键词： looking has likely

Five Principles as Relevant Today as 70 Years Ago

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China Today 2024年第8期73卷 18-19页

作者： keith BENNETT 不详

The Chinese initiative has become an international consensus with productive actions.A conference marking the 70th anniversary of the Five Principles of Peaceful Coexistence,a cornerstone of Chinese foreign policy,was held in Beijing on June 28,attracting attendees from around the world,including former political leaders from some 20 *** the conference,President Xi Jinping made an important speech in which he said that the Five Principles“marked a groundbreaking and epoch-making achievement in the history of international relations.”

关键词： corners attracting Peace

Symptom presentation and evolution in the first 48 hours after injury are associated with return to play after concussion in elite Rugby Union

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Journal of Sport and Health Science 2024年第3期13卷 387-397页

作者： Ross Tucker Matt Cross keith Stokes Lindsay Starling Rosy Hyman Simon Kemp Stephen West Martin Raftery Eanna Falvey James Brown Institute of Sport and Exercise Medicine(ISEM) Department of ExerciseUniversity of StellenboschTygerberg 7505South Africa World Rugby Ltd. Dublin D02 AE93Ireland Premiership Rugby London SW1V 1PXUK Centre for Health and Injury and Illness Prevention in SportUniversity of BathClaverton Down BA27AYUK UK Collaborating Centre on Injury and Illness Prevention in Sport(UKCCIIS) University of BathClaverton Down BA27AYUK Rugby Football Union London TW27BAUK London School of Tropical Medicine London WC1E 7HTUK Sport Injury Prevention Research Centre Faculty of KinesiologyUniversity of CalgaryCalgary T2N 1N4Canada Department of Medicine School of Medicine and HealthUniversity College CorkCork T12 EC8PIreland Carnegie Applied Rugby Research(CARR)centre Carnegie School of SportLeeds Beckett UniversityLeeds LS63QSUK

Background:Return to play(RTP)in elite rugby is managed using a 6-stage graduated RTP protocol,which can result in clearance to play within 1 week of *** aimed to explore how symptom,cognitive,and balance presentation and evolution during concussion screens 2 h(head injury assessment(HIA2)and 48 h(HIA3)after injury were associated with time to RTP)to identify whether a more conservative graduated RTP may be ***:A retrospective cohort study was conducted in 380 concussed rugby players from elite men’s rugby over 3 consecutive *** were classified as shorter or longer returns,depending on whether RTP occurred within 7 days(allowing them to be considered to play the match 1 week after injury)or longer than 8 days,***,cognitive,and balance performance during screens was assessed relative to baseline(normal or abnormal)and to the preceding screen(improving or worsening).Associations between sub-test abnormalities and RTP time were explored using odds ratios(OR,longer ***).Median day absence was compared between players with abnormal or worsening results and those whose results were normal or ***:Abnormal symptom results during screens 2 h and 48 h after concussion were associated with longer return time(HIA2:OR=2.21,95%confidence interval(95%CI):1.39-3.50;HIA3:OR=3.30,95%CI:1.89-5.75).Worsening symptom number or severity from the time of injury to 2 h and 48 h post-injury was associated with longer return(HIA2:OR=2.49,95%CI:1.36-4.58;HIA3:OR=3.34,95%CI:1.10-10.15).Median days absence was greater in players with abnormal symptom results at both HIA2 and *** and balance performance were not associated with longer return and did not affect median days ***:Symptom presentation and evolution within 48 h of concussion were associated with longer RTP *** may guide a more conservative approach to RTP,while still adhering to individualized concussion management principles.

关键词： Brain injury Concussion management General return to play Medical management