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JARVIS-Leaderboard:a large scale benchmark of materials design methods

npj Computational Materials 2024年第1期10卷 2280-2296页

作者： Kamal Choudhary Daniel Wines Kangming Li Kevin F.Garrity Vishu Gupta Aldo H.Romero Jaron T.Krogel Kayahan Saritas Addis Fuhr Panchapakesan Ganesh Paul R.C.Kent Keqiang Yan Yuchao Lin Shuiwang Ji Ben Blaiszik Patrick Reiser Pascal Friederich Ankit Agrawal Pratyush Tiwary Eric Beyerle Peter Minch Trevor David Rhone Ichiro Takeuchi Robert B.Wexler Arun Mannodi-Kanakkithodi Elif Ertekin Avanish Mishra Nithin Mathew Mitchell Wood Andrew Dale Rohskopf Jason Hattrick-Simpers Shih-Han Wang Luke E.K.Achenie Hongliang Xin Maureen Williams Adam J.Biacchi Francesca Tavazza Material Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD20899USA Department of Materials Science and Engineering University of Toronto27 King’s College CirTorontoONCanada Department of Electrical and Computer Engineering Northwestern UniversityEvanstonIL 60208USA Lewis-Sigler Institute for Integrative Genomics Princeton UniversityPrincetonNJ 08544USA Ludwig Institute for Cancer Research Princeton UniversityPrincetonNJ 08544USA Department of Physics and Astronomy West Virginia UniversityMorgantownWV 26506USA Materials Science and Technology Division Oak Ridge National LaboratoryOak RidgeTN 37831USA Center for Nanophase Materials Science Oak Ridge National LaboratoryOak RidgeTN 37831USA Computational Sciences and Engineering Division Oak Ridge National LaboratoryOak RidgeTN 37831USA Department of Computer Science and Engineering Texas A&M UniversityCollege StationTX 77843USA Globus University of ChicagoChicagoIL 60637USA Data Science and Learning Division Argonne National LabLemontIL 60439USA Institute of Nanotechnology Karlsruhe Institute of TechnologyKaiserstraße 1276131 KarlsruheGermany Institute of Theoretical Informatics Karlsruhe Institute of TechnologyKaiserstraße 1276131 KarlsruheGermany Department of Chemistry and Biochemistry and Institute for Physical Science and Technology University of MarylandCollege ParkMD 20742USA Department of Physics Applied Physics and AstronomyRensselaer Polytechnic InstituteTroyNY12180USA Department of Materials Science and Engineering University of MarylandCollege ParkMD20742USA Department of Chemistry and Institute of Materials Science and Engineering Washington University in St.LouisSt.LouisMO63130USA School of Materials Engineering Purdue UniversityWest LafayetteIN47907USA Department of Mechanical Science and Engineering University of Illinois Urbana-ChampaignUrbanaIllinois 61801USA Materials Research Laboratory University of Illinois Urbana-ChampaignUrbanaIL 61801USA Theore

Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many *** science,in particular,encompasses a variety of experimental and theoretical approaches that require careful *** efforts have been developed previously to mitigate these ***,a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still *** work introduces JARVIS-Leaderboard,an open-source and community-driven platform that facilitates benchmarking and enhances *** platform allows users to set up benchmarks with customtasks and enables contributions in the form of dataset,code,and meta-data *** cover the following materials design categories:Artificial Intelligence(AI),Electronic Structure(ES).

关键词： rigorous perfect enable

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Wide-field-of-view Perovskite Quantum-dots Fibers Array for Easing Pointing, Acquisition and Tracking in Underwater Wireless Optical Communication

Wide-field-of-view Perovskite Quantum-dots Fibers Array for ...

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Optical Fiber Communication (OFC) Conference

作者： Chun Hong Kang Omar Alkhazragi Lutfan Sinatra Sultan Alshaibani Yue Wang Kuang-Hui Li Meiwei Kong Marat Lutfullin Osman M. Bakr Tien Khee Ng Boon S. Ooi Division of Computer Electrical and Mathematical Sciences and Engineering Photonics Laboratory King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia Quantum Solutions Southampton United Kingdom Division of Physical Science and Engineering King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia

We demonstrated, for the first time, perovskite quantum-dots optical fibers array successfully eases the pointing, acquisition and tracking requirement facing visible-laser-based underwater wireless optical communicat... 详细信息

ISBN: (纸本)9781557524669

关键词： Wireless communication Optical fibers Quantum dots Optical fiber communication Perovskites Optical receivers Optical arrays

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Identifying Novel Drug Targets by iDTPnd:A Case Study of Kinase Inhibitors

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Genomics, Proteomics & Bioinformatics 2021年第6期19卷 986-997页

作者： Hammad Naveed Corinna Reglin Thomas Schubert Xin Gao Stefan T.Arold Michael L.Maitland Toyota Technological Institute at Chicago ChicagoIL 60637USA Department of Computer Science National University of Computer and Emerging SciencesIslamabad 44000Pakistan 2bind GmbH D-93053 RegensburgGermany King Abdullah University of Science and Technology(KAUST) Computational Bioscience Research Center(CBRC)ComputerElectrical and Mathematical Sciences and Engineering(CEMSE)DivisionThuwal 23955Saudi Arabia King Abdullah University of Science and Technology(KAUST) Computational Bioscience Research Center(CBRC)Biological and Environmental Sciences and Engineering(BESE)DivisionThuwal 23955Saudi Arabia Inova Center for Personalized Health and Schar Cancer Institute Falls ChurchVA 22042USA University of Virginia Cancer Center AnnandaleVA 22003USA

Current FDA-approved kinase inhibitors cause diverse adverse effects,some of which are due to the me-chanism-independent effects of these *** these mechanism-independent interactions could improve drug safety and support drug ***,we develop iDTPnd(integrated Drug Target Predictor with negative dataset),a computational approach for large-scale discovery of novel targets for known *** a given drug,we construct a positive structural signature as well as a negative structural signature that captures the weakly conserved structural features of drug-binding *** facilitate assessment of unintended targets,iDTPnd also provides a docking-based interaction score and its statistical *** confirm the interactions of sorafenib,imatinib,dasatinib,sunitinib,and pazopanib with their known targets at a sensitivity of 52%and a specificity of 55%.We also validate 10 predicted novel targets by using in vitro *** results suggest that proteins other than kinases,such as nuclear receptors,cytochrome P450,and MHC class I molecules,can also be physiologically relevant targets of kinase *** method is general and broadly applicable for the identification of protein–small molecule interactions,when sufficient drug–target 3D data are *** code for constructing the structural signatures is available at https://***/Documents/***.

关键词： Protein-drug interaction iDTPnd Kinase inhibitor Drug-binding site signature Drug repurposing

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Differentially Private ℓ1-norm Linear Regression with Heavy-tailed Data

Differentially Private ℓ1-norm Linear Regression with Heavy...

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IEEE International Symposium on Information Theory

作者： Di Wang Jinhui Xu Division of Computer Electrical and Mathematical Sciences and Engineering King Abdullah University of Science and Technology Thuwal Saudi Arabia Department of Computer Science and Engineering State University of New York at Buffalo Buffalo NY

ISBN: (数字)9781665421591

ISBN: (纸本)9781665421607

We study the problem of Differentially Private Stochastic Convex Optimization (DP-SCO) with heavy-tailed data. Specifically, we focus on the ℓ 1 -norm linear regression in the ϵ-DP model. While most of the previous work focuses on the case where the loss function is Lipschitz, here we only need to assume the variates has bounded moments. Firstly, we study the case where the ℓ 2 norm of data has bounded second order moment. We propose an algorithm which is based on the exponential mechanism and show that it is possible to achieve an upper bound of $\tilde O\left( {\sqrt {\frac{d}{{n\varepsilon }}} } \right)$ (with high probability). Next, we relax the assumption to bounded θ-th order moment with some θ ∈ (1,2) and show that it is possible to achieve an upper bound of $\tilde O\left( {{{\left( {\sqrt {\frac{d}{{n\varepsilon }}} } \right)}^{\frac{{\theta - 1}}{\theta }}}} \right)$. Our algorithms can also be extended to more relaxed cases where only each coordinate of the data has bounded moments, and we can get an upper bound of $\tilde O\left( {\sqrt {\frac{d}{{n\varepsilon }}} } \right)$ and $\tilde O\left( {\frac{d}{{{{\left( {n\varepsilon } \right)}^{\frac{{\theta - 1}}{\theta }}}}}} \right)$ in the second and θ-th moment case respectively.

关键词： Upper bound Linear regression Stochastic processes Convex functions Information theory

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Is machine learning redefining the perovskite solar cells?

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Journal of Energy Chemistry 2022年第3期31卷 74-90,I0004页

作者： Nishi Parikh Meera Karamta Neha Yadav Mohammad Mahdi Tavakoli Daniel Prochowicz Seckin Akin Abul Kalam Soumitra Satapathi Pankaj Yadav Department of Science School of TechnologyPandit Deendayal Energy UniversityGandhinagar 382007GujaratIndia Department of Electrical Engineering School of TechnologyPandit Deendayal Energy UniversityGandhinagar 382007GujaratIndia Department of Telecommunication Ministry of CommunicationMumbai LSAMumbai 400072MaharashtraIndia Department of Electrical Engineering and Computer Science Massachusetts Institute of TechnologyCambridgeMA 02139USA Institute of Physical Chemistry Polish Academy of SciencesKasprzaka 44/5201-224 WarsawPoland Department of Metallurgical and Materials Engineering Karamanoglu Mehmetbey University70200 KaramanTurkey Department of Chemistry Faculty of ScienceKing Khalid UniversityAbha 61413P.O.Box 9004Saudi Arabia Department of Physics Indian Institute of Technology RoorkeeRoorkeeHaridwarUttarakhand 247667India Department of Solar Energy School of TechnologyPandit Deendayal Energy UniversityGandhinagar 382007GujaratIndia

Development of novel materials with desirable properties remains at the forefront of modern scientific *** learning(ML),a branch of artificial intelligence,has recently emerged as a powerful technology in optoelectronic devices for the prediction of various properties and rational design of *** halide perovskites(MHPs)have been at the centre of attraction owing to their outstanding photophysical properties and rapid development in solar cell ***,the application of ML in the field of MHPs is also getting much attention to optimize the fabrication process and reduce the cost of ***,we comprehensively reviewed different applications of ML in the designing of both MHP absorber layers as well as complete perovskite solar cells(PSCs).At the end,the challenges of ML along with the possible future direction of research are *** believe that this review becomes an indispensable roadmap for optimizing materials composition and predicting design strategies in the field of perovskite technology in the future.

关键词： Machine learning Metal halide perovskites Perovskite solar cell Lead free perovskites

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LoRa Backscatter Communications: Temporal, Spectral, and Error Performance Analysis

arXiv

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arXiv 2023年

作者： Lin, Ganghui Elzanaty, Ahmed Alouini, Mohamed-Slim Division of Computer Electrical and Mathematical Sciences and Engineering King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia University of Surrey GuildfordGU2 7XH United Kingdom

LoRa backscatter (LB) communication systems can be considered as a potential candidate for ultra low power wide area networks (LPWAN) because of their low cost and low power consumption. In this paper, we comprehensively analyze LB modulation from various aspects, i.e., temporal, spectral, and error performance characteristics. First, we propose a signal model for LB signals that accounts for the limited number of loads in the tag. Then, we investigate the spectral properties of LB signals, obtaining a closed-form expression for the power spectrum. Finally, we derived the symbol error rate (SER) of LB with two decoders, i.e., the maximum likelihood (ML) and fast Fourier transform (FFT) decoders, in both additive white Gaussian noise (AWGN) and double Nakagami-m fading channels. The spectral analysis shows that out-of-band emissions for LB satisfy the European Telecommunications Standards Institute (ETSI) regulation only when considering a relatively large number of loads. For the error performance, unlike conventional LoRa, the FFT decoder is not optimal. Nevertheless, the ML decoder can achieve a performance similar to conventional LoRa with a moderate number of loads. © 2023, CC BY.

关键词： Backscattering

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Development of a Phase-Locked Loop Circuit in Running Frequency Mode for Capacitance-to-Voltage Conversion

Development of a Phase-Locked Loop Circuit in Running Freque...

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International electrical engineering Congress (iEECON)

作者： Tada On-khong Noppadon Sisuk Paramote Wardkein Ratchanoo Katman Kriangsak Prompak Department of Physics Faculty of Science Naresuan University Phitsanulok Thailand Program in Computer Engineering Faculty of Industrial Technology Phibunsongkhram Rajabhat University Phitsanulok Thailand Department of Telecommunication School of Engineering King Mongkut's Institute of Technology Ladkrabang Bangkok Thailand Program of Physics Faculty of Science and Technology Phibunsongkhram Rajabhat University Phitsanulok Thailand

ISBN: (数字)9798331543952

ISBN: (纸本)9798331543969

Capacitance-to-voltage conversion is essential for capacitive sensors in various industries, including touch interfaces, medical devices, and moisture measurement. However, circuit design faces challenges like non-linearity, noise, and small capacitance variations affecting voltage signals. This article proposes a phase-locked loop in free-running oscillator mode with a frequency-to-voltage converter to enhance accuracy and stability. Test results show a 97.9% measurement accuracy, demonstrating reduced noise and improved stability. The proposed circuit is ideal for high-precision applications in diverse environments, overcoming limitations of traditional methods.

关键词： Accuracy Sensitivity Moisture measurement Noise Moisture Capacitance Frequency conversion Circuit stability Phase locked loops Standards

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Development of a Phase-Locked Loop Circuit in Running Frequency Mode for Capacitance-to-Voltage Conversion

Development of a Phase-Locked Loop Circuit in Running Freque...

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13th International electrical engineering Congress, iEECON 2025

作者： On-Khong, Tada Sisuk, Noppadon Wardkein, Paramote Katman, Ratchanoo Prompak, Kriangsak Naresuan University Faculty of Science Department of Physics Phitsanulok Thailand Phibunsongkhram Rajabhat University Program in Computer Engineering Faculty of Industrial Technology Phitsanulok Thailand King Mongkut's Institute of Technology Ladkrabang School of Engineering Department of Telecommunication Bangkok Thailand Phibunsongkhram Rajabhat University Program of Physics Faculty of Science and Technology Phitsanulok Thailand

ISBN: (纸本)9798331543952

关键词： Phase locked loops

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Multi-dimensional wave steering with higher-order topological phononic crystal

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science Bulletin 2021年第17期66卷 1740-1745,M0003页

作者： Changqing Xu Ze-Guo Chen Guanqing Zhang Guancong Ma Ying Wu Division of Computer Electrical and Mathematical Science and EngineeringKing Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia Department of Physics Hong Kong Baptist UniversityHong KongChina

The recent discovery and realizations of higher-order topological insulators enrich the fundamental studies on topological ***,we report three-dimensional(3D)wave-steering capabilities enabled by topological boundary states at three different orders in a 3D phononic crystal with nontrivial bulk topology originated from the synergy of mirror symmetry of the unit cell and a non-symmorphic glide symmetry of the *** multitude of topological states brings diverse possibilities of wave *** judicious engineering of the boundary modes,we experimentally demonstrate two functionalities at different dimensions:2D negative refraction of sound wave enabled by a firstorder topological surface state with negative dispersion,and a 3D acoustic interferometer leveraging on second-order topological hinge *** work showcases that topological modes at different orders promise diverse wave steering applications across different dimensions.

关键词： Higher-order topological insulator Topological states Negative refraction 3D acoustic interferometer

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Multilevel Monte Carlo for a class of Partially Observed Processes in Neuroscience

arXiv

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arXiv 2023年

作者： Maama, Mohamed Jasra, Ajay Kamatani, Kengo Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia School of Data Science The Chinese University of Hong Kong CN Shenzhen China Institute of Statistical Mathematics Tokyo190-0014 Japan

In this paper we consider Bayesian parameter inference associated to a class of partially observed stochastic differential equations (SDE) driven by jump processes. Such type of models can be routinely found in applications, of which we focus upon the case of neuroscience. The data are assumed to be observed regularly in time and driven by the SDE model with unknown parameters. In practice the SDE may not have an analytically tractable solution and this leads naturally to a time-discretization. We adapt the multilevel Markov chain Monte Carlo method of [15], which works with a hierarchy of time discretizations and show empirically and theoretically that this is preferable to using one single time discretization. The improvement is in terms of the computational cost needed to obtain a pre-specified numerical error. Our approach is illustrated on models applied to examples of Bayesian inference problems using both simulated and real observed data from neuroscience. Copyright © 2023, The Authors. All rights reserved.

关键词： Stochastic systems

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