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Attribute driven inverse materials design using deep learning Bayesian framework

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npj Computational materials 2019年第1期5卷 22-35页

作者： Piyush m.Tagade shashishekar P.Adiga shanthi Pandian min sik Park Krishnan s.Hariharan subramanya mayya Kolake Next Gen Research Samsung Advanced Institute of TechnologySamsung R&D InstituteBangalore 560037India Autonomous material Development Lab Samsung Electronics130 Samsung-roSuwonGyeonggi-do 443-803Republic of Korea

much of computational materials science has focused on fast and accurate forward predictions of materials properties,for example,given a molecular structure predict its electronic *** is achieved with first principles calculations and more recently through machine learning approaches,since the former is computation-intensive and not practical for high-throughput *** for the right material for any given application,though follows an inverse path—the desired properties are given and the task is to find the right *** we present a deep learning inverse prediction framework,structure Learning for Attributedriven materials Design Using Novel Conditional sampling(sLAmDUNCs),for efficient and accurate prediction of molecules exhibiting target *** apply this framework to the computational design of organic molecules for three applications,organic semiconductors for thin-film transistors,small organic acceptors for solar cells and electrolyte additives with high redox *** method is general enough to be extended to inorganic compounds and represents an important step in deep learning based completely automated materials discovery.

关键词： inverse learning enough

Design and thermodynamic analysis of a pathway enabling anaerobic production of poly-3-hydroxybutyrate in Escherichia coli

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synthetic and systems Biotechnology 2023年第4期8卷 629-639页

作者： Karel Olavarria marco V.Becker Diana Z.sousa mark C.m.van Loosdrecht s.Aljoscha Wahl Laboratory of microbiology Wageningen University and ResearchStippenenweg 46708 WEWageningenThe Netherlands Centre for Living Technologies Eindhoven-Wageningen-Utrecht AlliancePrincetonlaan 63584 CBUtrechtThe Netherlands Department of Biotechnology Applied Sciences FacultyDelft University of Technologyvan der Maasweg 92629 HZDelftThe Netherlands Lehrstuhl für Bioverfahrenstechnik Friedrich-Alexander-Universit¨atPaul-Gordan-Strasse 391052ErlangenGermany

Utilizing anaerobic metabolisms for the production of biotechnologically relevant products presents potential advantages,such as increased yields and reduced energy ***,lower energy dissipation may indicate that certain reactions are operating closer to their thermodynamic *** stoichiometric analyses and genetic modifications are frequently employed in metabolic engineering,the use of thermodynamic tools to evaluate the feasibility of planned interventions is less *** this study,we propose a novel metabolic engineering strategy to achieve an efficient anaerobic production of poly-(R)-3-hydroxybutyrate(PHB)in the model organism Escherichia *** approach involves re-routing of two-thirds of the glycolytic flux through non-oxidative glycolysis and coupling PHB synthesis with NADH *** complemented our stoichiometric analysis with various thermodynamic approaches to assess the feasibility and the bottlenecks in the proposed engineered *** to our calculations,the main thermodynamic bottleneck are the reactions catalyzed by the acetoacetyl-CoAβ-ketothiolase(EC 2.***.1.9)and the acetoacetyl-CoA reductase(EC 1.***.1.36).Furthermore,we calculated thermodynamically consistent sets of kinetic parameters to determine the enzyme amounts required for sustaining the conversion *** the case of the engineered conversion route,the protein pool necessary to sustain the desired fluxes could account for 20%of the whole cell dry weight.

关键词： Pathway feasibility analysis Protein cost Anaerobic metabolism Engineered pathways metabolite concentrations

sTUDIEs ON THE HEAT TRANsFER BEHAVIOUR OF THE INTERFACE BETWEEN WORKPIECE AND mEDIA IN THE QUENCHING PROCEss

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Acta metallurgica sinica(English Letters) 1997年第6期10卷 479-484页

作者： m. Cheng J. Cheng s.Q. Yuan and F. Zhao(North China Institute of Technology, Taiyuan 030051, China) North China Inst of Technology Taiyuan China

On the basis of experimental studies, a program dealing with the boundary condition in the quenching process has been developed. In this program the method of Beck nonlinear estimation (inverse heat conduction method) was adopted so that the problem of the heat transfer coefficient varying significantly and complicatedly in the quenching process, has been effectively solved. Calculation result shows that the heat transfer coefficient between quenching workpiece and media boundary has a peak value, and this value and the temperature interval in which the peak value occurs vary with the cross section dimensions of workpiece, the types of the quenching media, the temperature and the surface position.

关键词： quenching interface heat transfer

Electrical and mechanical properties of (Bi, Pb)-2223 substituted by holmium

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Journal of Advanced Ceramics 2016年第1期5卷 54-69页

作者： W.ABDEEN s.mARAHBA R.AWAD A.I.ABOU ALY I.H.IBRAHIm m.mATAR superconductivity and metallic Glass Lab Physics Department Faculty of ScienceAlexandria University Alexandria EgyptPhysics Department University College at Al-Gamom Umm Al-Qura University Saudi Arabia Physics Department Faculty of Science Beirut Arab University(BA U) Beirut Lebanon superconductivity and metallic Glass Lab Physics Department Faculty of ScienceAlexandria University Alexandria Egypt

The effect of the partial substitution of Ca2+ by Ho3+ ions on the electrical and mechanical properties of the superconducting phase (Bi,Pb)-2223 was studied. superconducting samples of the type (Bi1.8Pb0.4)sr2Ca2.1−x Ho x Cu3.1O10+δ were prepared by solid-state reaction technique under ambient pressure, and characterized by means of X-ray powder diffraction (XRD) and scanning electron microscopy (sEm). The superconducting transition temperature T c and pseudogap temperature T* were estimated from electrical resistivity measurements, while the critical current density J c was determined from I–V curves. The electrical resistivity data were discussed according to bipolaron model in the absence of thermally excited individual polarons. The sample with x = 0.025 showed the highest phase volume fraction, T c, and J c. Room temperature Vickers microhardness measurements were carried out at different applied loads (0.25–5 N) in order to investigate the performance of the mechanical properties of (Bi1.8Pb0.4)sr2Ca2.1−x Ho x Cu3.1O10+δ phase. It was found that all the samples exhibit normal indentation size effect (IsE). The Vickers microhardness number H V increased as x increased from 0 to 0.025. The experimental results were discussed in view of meyer’s law, Hays–Kendall (HK) approach, elastic/plastic deformation (EPD) model, and proportional specimen resistance (PsR) model. The load independent (true) microhardness of (Bi1.8Pb0.4)sr2Ca2.1−x Ho x Cu3.1O10+δ superconducting samples showed identical behavior to that of the PsR model.

关键词： (Bi,Pb)-2223 phase Ho substitution Vickers microhardness bipolaron model pesudogap temperature

stochastic Programming for Hub Energy management Considering Uncertainty Using Two-Point Estimate method and Optimization Algorithm

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Computer modeling in Engineering & sciences 2023年第12期137卷 2163-2192页

作者： Ali s.Alghamdi mohana Alanazi Abdulaziz Alanazi Yazeed Qasaymeh muhammad Zubair Ahmed Bilal Awan m.G.B.Ashiq Department of Electrical Engineering College of EngineeringMajmaah UniversityAl-Majmaah11952Saudi Arabia Department of Electrical Engineering College of EngineeringJouf UniversitySakaka72341Saudi Arabia Department of Electrical Engineering College of EngineeringNorthern Border UniversityAr’Ar73222Saudi Arabia Automation and Control Department College of Engineering TechnologyUniversity of Doha for Science and TechnologyDoha24449Qatar Department of Electrical and Computer Engineering College of Engineering and Information TechnologyAjman UniversityAjman20550United Arab Emirates Department of Physics College of ScienceImam Abdulrahman Bin Faisal UniversityDammam31441Saudi Arabia

To maximize energy profit with the participation of electricity,natural gas,and district heating networks in the day-ahead market,stochastic scheduling of energy hubs taking into account the uncertainty of photovoltaic and wind resources,has been carried *** has been done using a new meta-heuristic algorithm,improved artificial rabbits optimization(IARO).In this study,the uncertainty of solar and wind energy sources is modeled using Hang’s two-point estimating method(TPEm).The IARO algorithm is applied to calculate the best capacity of hub energy equipment,such as solar and wind renewable energy sources,combined heat and power(CHP)systems,steamboilers,energy storage,and electric cars in the *** standard ARO algorithmis developed to mimic the foraging behavior of rabbits,and in this work,the algorithm’s effectiveness in avoiding premature convergence is improved by using the dystudynamic inertia weight *** proposed IARO-based scheduling framework’s performance is evaluated against that of traditional ARO,particle swarm optimization(PsO),and salp swarm algorithm(ssA).The findings show that,in comparison to previous approaches,the suggested meta-heuristic scheduling framework based on the IARO has increased energy profit in day-ahead electricity,gas,and heating markets by satisfying the operational and energy hub ***,the results show that TPEm approach dependability consideration decreased hub energy’s profit by 8.995%as compared to deterministic planning.

关键词： stochastic energy hub scheduling energy profit uncertainty Hong’s two-point estimate method improved artificial rabbits optimization

Laryngotracheal stenosis in burn patients requiring mechanical ventilation

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World Journal of Otorhinolaryngology-Head and Neck surgery 2018年第2期4卷 117-121页

作者： Yekaterina A. Koshkareva William B. Hughes Ahmed m.s. soliman Department of Otolaryngology — Head & Neck surgery Lewis Katz School of Medicine at Temple University Philadelphia PA USA Temple Burn Center Lewis Katz School of Medicine at Temple University Philadelphia PA USA

Objective: To identify the incidence of laryngotracheal stenosis (LTs) in burn pa-tients requiring mechanical ventilation at a regional academic burn center. methods: A retrospective review of all burn patients requiring endotracheal intubation or tra-cheostomy for airway management between 2003 and 2009 was performed. A group of trauma patients requiring similar airway instrumentation during the same period of time was used as a control. Results: None of the trauma patients and 2 of the burn patients developed LTs. Both presented with stridor and were diagnosed within 2—5 weeks after extubation. One patient underwent successful carbon dioxide laser radial incision and dilation and continues to do well. The other patient failed endoscopic treatment and required T-tube placement. The incidence of LTs in burn patients requiring mechanical ventilation was 2.98％ overall and 4.76％ among those with inhalational injury. Conclusions: Patients become symptomatic within weeks of the initial injury. Treatment is challenging and multiple surgical procedures are often required. A larger study is necessary to determine if the incidence is higher among burn patients.

关键词： Laryngeal stenosis Tracheal stenosis subglottic stenosis Adult Burn Inhalation

Numerical analysis of end-fire coupling of surface plasmon polaritons in a metal-insulator-metal waveguide using a simple photoplastic connector

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Photonics Research 2018年第3期6卷 149-156页

作者： YEVHENII m.mOROZOV ANATOLIY s.LAPCHUK mING-LEI Fu ANDRIY A.KRYUCHYN HAO-RAN HUANG ZI-CHUN LE College of science Zhejiang University of TechnologyHangzhou 310023China Institute for Information Recording of NAs of Ukraine Shpak Str.2Kiev 03113Ukraine

We propose a design for efficient end-fire coupling of surface plasmon polaritons in a metal-insulator-metal(mIm) waveguide with an optical fiber as part of a simple photoplastic connector. The design was analyzed and optimized using the three-dimensional finite-difference time-domain method. The calculated excitation efficiency coefficient of the waveguide is 83.7%(-0.77 dB) at a wavelength of 405 nm. This design enables simple connection of an optical fiber to a mIm waveguide and highly efficient local excitation of the ***, the length of the metallic elements of the waveguide, and thus the dissipative losses, can be *** proposed design may be useful in plasmonic-type waveguide applications such as near-field investigation of live cells and other objects with super-resolution.

关键词： Numerical analysis of end-fire coupling of surface plasmon polaritons in a metal-insulator-metal waveguide using a simple photoplastic connector mIm

Evaluation of Radarsat-2 quad-pol sAR time-series images for monitoring groundwater irrigation

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International Journal of Digital Earth 2019年第10期12卷 1177-1197页

作者： Amit Kumar sharma Laurence Hubert-moy Buvaneshwari sriramulu m.sekhar Laurent Ruiz s.Bandyopadhyay shiv mohan samuel Corgne Univ Rennes UMR LETG CNRSRennesFrance Indo-French Cell for Water science Indian Institute of ScienceBangaloreIndia Department of Civil Engineering Indian Institute of ScienceBangaloreIndia UmR 1069 sAs INRAAgro-campus OuestRennesFrance Géosciences Environnement Toulouse Universitéde ToulouseCNRSIRDToulouseFrance EOs Indian Space Research OrganizationBangaloreIndia PLANEX Physical Research LaboratoryAhmedabadIndia

Groundwater assists farmers to irrigate crops for fulfilling the crop-water *** agriculture system is characterized by three cropping seasons known as Kharif(monsoon),Rabi(post-monsoon)and summer(pre-monsoon).In tropical countries like India,monitoring cropping practices using optical remote sensing during Kharif and Rabi seasons is constraint due to the cloud cover,which can be well addressed by microwave remote *** the proposed research,the strength of C-band polarimetric synthetic Aperture Radar(sAR)time series images were evaluated to classify groundwater irrigated croplands for the Kharif and Rabi cropping seasons of the year *** present study was performed in the Berambadi experimental watershed of Kabini river basin,southern peninsular India.A total of fifteen polarimetric variables were estimated includes four backscattering coefficients(HH,HV,VH,VV)and eleven polarimetric indices for all Radarsat-2 sAR *** cumulative temporal sum(seasonal and dual-season)of these parameters was supervised classified using support Vector machine(sVm)classifier with intensive ground observation *** results using the best equation(highest accuracy and kappa)shows that the Kharif,Rabi and irrigated double croplands are respectively 9.58 km2(20.6%),16.14 km2(34.7%)and 6.22 km2(13.4%)with a kappa coefficient respectively 0.84,0.74 and 0.94.

关键词： Radarsat-2 synthetic Aperture Radar Polarimetric Indices Irrigated Cropland support Vector machine Classifier Kabini Critical Zone Observatory

Nature:研究发现杀死抗药细菌的新靶点

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现代生物医学进展 2017年第8期17卷 I0003-I0004页

作者： Paul Huter, Claudia m.ller, Bertrand Beckert, stefan Arenz, Otto Berninghausen, Roland Beckmann Daniel N. Wilson Bertrand Beckert Daniel N. Wilson Gene Center Department of Biochemistry and Center for integrated Protein Science Munich (CiPSM) Ludwig-Maximilians-Universität München Feodor-Lynen-Strasse 25 81377 Munich Germany Institute for Biochemistry and molecular Biology University of Hamburg Martin-Luther-King-Pl. 6 20146 Hamburg Germany

德国科学家最近阐明了一个细菌回收mRNA上停滞核糖体的新机制，当mRNA上缺少终止密码子就会导致核糖体无法从mRNA上脱离。参与该过程的蛋白为未来开发新抗生素药物提供了潜在靶点。

关键词：靶点细菌抗药 mRNA 德国科学家终止密码子抗生素药物核糖体