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arXiv 2019年

作者： Xie, Jie Zhang, Aonan Cao, Ningping Xu, Huichao Zheng, Kaimin Poon, Yiu-Tung Sze, Nung-Sing Xu, Ping Zeng, Bei Zhang, Lijian National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences School of Physics Nanjing University Nanjing210093 China Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing210093 China Center for Quantum Computing Peng Cheng Laboratory Shenzhen518055 China Department of Mathematics & Statistics University of Guelph GuelphONN1G 2W1 Canada Institute for Quantum Computing University of Waterloo WaterlooONN2L 3G1 Canada Department of Mathematics Iowa State University AmesIA50011 United States Department of Applied Mathematics Hong Kong Polytechnic University Hong Kong Institute for Quantum Information State Key Laboratory of High Performance Computing College of Computer National University of Defense Technology Changsha410073 China Department of Physics Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong

Geometric characters of physical objects greatly facilitate our understanding of the world. Along with the founding of quantum mechanics, of particular interest is the geometry of quantum systems from which many non-classical behaviors arise and exotic properties of the system can be inferred. However, there is always the difficulty to illustrate geometry of quantum systems beyond the simplest quantum bit model. One approach is to project the state space of quantum systems to the familiar Euclidean space via measurements of observables on the system. Here we report the first experiment measuring the geometry of such projections beyond one quantum bit. Specifically, we observe the joint numerical ranges of a triple of observables in a three-level photonic system, providing complete classification of the geometric objects. We further show that the geometry of different classes reveals ground-state degeneracies of corresponding Hamiltonians, which is related to quantum phases in the thermodynamic limit. Our results offer a versatile geometric approach for exploring and utilizing the higher dimensional quantum systems. Copyright © 2019, The Authors. All rights reserved.

关键词： Quantum optics

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HUOPM: High utility occupancy pattern mining

arXiv

引用

arXiv 2018年

作者： Gan, Wensheng Lin, Jerry Chun-Wei Fournier-Viger, Philippe Chao, Han-Chieh Yu, Philip S. Shenzhen China The Department of Computer Science University of Illinois at Chicago IL United States The Department of Computing Mathematics and Physics Western Norway University of Applied Sciences Bergen Norway Shenzhen China The Department of Electrical Engineering National Dong Hwa University Hualien Taiwan The Department of Computer Science University of Illinois ChicagoIL United States

Mining useful patterns from varied types of databases is an important research topic, which has many real-life applications. Most studies have considered the frequency as sole interestingness measure for identifying high quality patterns. However, each object is different in nature. The relative importance of objects is not equal, in terms of criteria such as the utility, risk, or interest. Besides, another limitation of frequent patterns is that they generally have a low occupancy, i.e., they often represent small sets of items in transactions containing many items, and thus may not be truly representative of these transactions. To extract high quality patterns in real-life applications, this paper extends the occupancy measure to also assess the utility of patterns in transaction databases. We propose an efficient algorithm named High Utility Occupancy Pattern Mining (HUOPM). It considers user preferences in terms of frequency, utility, and occupancy. A novel Frequency-Utility tree (FU-tree) and two compact data structures, called the utility-occupancy list and FU-table, are designed to provide global and partial downward closure properties for pruning the search space. The proposed method can efficiently discover the complete set of high quality patterns without candidate generation. Extensive experiments have been conducted on several datasets to evaluate the effectiveness and efficiency of the proposed algorithm. Results show that the derived patterns are intelligible, reasonable and acceptable, and that HUOPM with its pruning strategies outperforms the state-of-the-art algorithm, in terms of runtime and search space, respectively. Copyright © 2018, The Authors. All rights reserved.

关键词： Trees (mathematics)

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CP2K: An electronic structure and molecular dynamics software package quickstep: Efficient and accurate electronic structure calculations

arXiv

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arXiv 2020年

作者： Kühne, Thomas D. Iannuzzi, Marcella Ben, Mauro Del Rybkin, Vladimir V. Seewald, Patrick Stein, Frederick Laino, Teodoro Khaliullin, Rustam Z. Schütt, Ole Schiffmann, Florian Golze, Dorothea Wilhelm, Jan Chulkov, Sergey Bani-Hashemian, Mohammad Hossein Weber, Valéry Borštnik, Urban Taillefumier, Mathieu Jakobovits, Alice Shoshana Lazzaro, Alfio Pabst, Hans Müller, Tiziano Schade, Robert Guidon, Manuel Andermatt, Samuel Holmberg, Nico Schenter, Gregory K. Hehn, Anna Bussy, Augustin Belleflamme, Fabian Tabacchi, Gloria Glöß, Andreas Lass, Michael Bethune, Iain Mundy, Christopher J. Plessl, Christian Watkins, Matt VandeVondele, Joost Krack, Matthias Hutter, Jürg Dynamics of Condensed Matter and Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry University of Zurich Winterthurerstrasse 190 ZürichCH-8057 Switzerland Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States IBM Research - Zurich Säumerstrasse 4 RüschlikonCH-8803 Switzerland Department of Chemistry McGill University CH-801 Sherbrooke St. West MontrealQCH3A 0B8 Canada Department of Materials ETH Zürich ZürichCH-8092 Switzerland Centre of Policy Studies Victoria University Melbourne Australia Department of Applied Physics Aalto University Otakaari 1 EspooFI-02150 Finland Institute of Theoretical Physics University of Regensburg Universitätsstraße 31 RegensburgD-93053 Germany School of Mathematics and Physics University of Lincoln Brayford Pool Lincoln United Kingdom Integrated Systems Laboratory ETH Zürich ZürichCH-8092 Switzerland Scientific IT Services ETH Zürich Zürich Switzerland ETH Zürich HPE Switzerland GmbH Basel Switzerland Intel Extreme Computing Software and Systems Zürich Switzerland Department of Computer Science and Paderborn Center for Parallel Computing Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry and Materials Science Aalto University P.O. Box 16100 Aalto00076 Finland Physical Science Division Pacific Northwest National Laboratory P. O. Box 999 RichlandWA99352 United States Department of Science and High Technology University of Insubria INSTM via Valleggio 9 ComoI-22100 Italy BASF SE Carl-Bosch-Straße 38 Ludwigshafen am RheinD-67056 Germany Hartree Centre Science and Technology Facilities Council United Kingdom Laboratory for Scientific Computing and Modelling Paul Scherrer Institute Villigen PSICH-5232 Switzerland

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. Copyright © 2020, The Authors. All rights reserved.

关键词： Electronic structure

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Molecular dynamics simulation approach to explore atomistic molecular mechanism of peroxidase activity of apoptotic cytochrome c mutants

引用

Informatics in Medicine Unlocked 2018年 11卷 51-60页

作者： Muneeswaran, Gurusamy Pandiaraj, Manickam Kartheeswaran, Subramanian Sankaralingam, Muniyandi Muthukumar, Kaliappan Karunakaran, Chandran Biomedical Research Lab Department of Chemistry VHNSN College (Autonomous) Virudhunagar Tamilnadu India Department of Chemistry School of Advanced Sciences Kalasalingam Academy of Research and Education Krishnankoil 626 126 Tamilnadu India Electrodics and Electrocatalysis Division CSIR-Central Electrochemical Research Institute Karaikudi 630003 India Department of Master of Computer Applications School of Computing Kalasalingam Academy of Research and Education Krishnankoil 626 126 Tamilnadu India Department of Chemistry and Nano Science Ewha Womans University Seoul 03760 South Korea Applied Materials Sunnyvale 94085 CA United States

Mutations in cytochrome c (Cyt c) have been reported in tuning peroxidase activity, which in-turn cause Cyt c release from mitochondria and early apoptosis. However, the molecular tuning mechanism underlying this activity remains elusive. Herein, multiple 20 ns molecular dynamics (MD) simulations of wild type (WT), Y67F and K72W mutated Cyt c in aqueous solutions have been carried out to study how the changes in structural features alters the peroxidase activity of the protein. MD simulation results indicate that Y67F mutation caused, (i) increased distances between critical electron-transfer residues, (ii) higher fluctuations in omega loops, and (iii) weakening of intraprotein hydrogen bonds result in open conformation at heme crevice loop in Cyt c leading to an enhanced peroxidase activity. Interestingly, the aforementioned structural features are strengthened in K72W compared to WT and Y67F, which triggers K72W mutated Cyt c into a poor peroxidase. Essential dynamics results unveil that first two eigenvectors are responsible for overall motions of WT, Y67F and K72W mutated Cyt c. This study thus provides atomic level insight into molecular mechanism of peroxidase activity of Cyt c, which will help in designing novel Cyt c structures that is more desirable than natural Cyt c for biomedical and industrial processes. © 2018

关键词： Apoptosis Cytochrome c Molecular dynamics Mutations Peroxidase activity

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EAVIRA: Energy-Aware Virtual Infrastructure Reallocation Algorithm

EAVIRA: Energy-Aware Virtual Infrastructure Reallocation Alg...

引用

Brazilian Symposium on computing System Engineering (SBESC)

作者： Denivy B. Ruck Maurício A. Pillon Charles C. Miers Guilherme P. Koslovski Department of Computer Science Graduate Program in Applied Computing

The elastic provisioning of Virtual Infrastructures (VIs) enables a dynamic management of cloud resources (computing and communication) in order to meet the hosted application's requirements. Thus, to perform elasticity requests, providers usually rely on reallocation mechanisms and policies. The concerns regarding the environment and the operational costs indicate energy consumption of the data centers as recurring topic in providers policies. Moreover, energy-aware provisioning is beneficial for tenants also. Recent cost models have introduced an implicit incentive to use computing and networking resources just when need to avoid high rent costs. However, reallocation and elasticity requests can unbalance the Data Center (DC) unnecessarily increasing the number of active servers. In this paper we propose EAVIRA algorithm, which takes into account the proportional sharing of CPU usage of DC servers to calculate individual usage costs to: disable idle equipments, and reallocate VIs. EAVIRA acts on online requests for elasticity configuration and performs an offline load balancing, triggered by the Infrastructure as a Service (IaaS) provider. Our experimental analysis indicates a reduction of energy consumption and an increasing on acceptance ratio of allocation requests.

关键词： Resource management Servers Energy consumption Elasticity Cloud computing Load management Computational modeling

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Argumentation-based security for social good

Argumentation-based security for social good

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2017 AAAI Fall Symposium

作者： Karafili, Erisa Kakas, Antonis C. Spanoudakis, Nikolaos I. Lupu, Emil C. Department of Computing Imperial College London United Kingdom Department of Computer Science University of Cyprus Cyprus Applied Mathematics and Computers Lab. Technical University of Crete Greece

ISBN: (纸本)9781577357940

The increase of connectivity and the impact it has in every day life is raising new and existing security problems that are becoming important for social good. We introduce two particular problems: cyber attack attribution and regulatory data sharing. For both problems, decisions about which rules to apply, should be taken under incomplete and context dependent information. The solution we propose is based on argumentation reasoning, that is a well suited technique for implementing decision making mechanisms under conflicting and incomplete information. Our proposal permits us to identify the attacker of a cyber attack and decide the regulation rule that should be used while using and sharing data. We illustrate our solution through concrete examples. Copyright © 2017, Association for the Advancement of Artificial Intelligence (***). All rights reserved.

关键词： Decision making

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Detecting malicious nodes in medical smartphone networks through euclidean distance-based behavioral profiling 1

引用

9th International Symposium on Cyberspace Safety and Security, CSS 2017

作者： Meng, Weizhi Li, Wenjuan Wang, Yu Au, Man Ho School of Computer Science Guangzhou University Guangzhou China Department of Applied Mathematics and Computer Science Technical University of Denmark Kongens Lyngby Denmark Department of Computer Science City University of Hong Kong Kowloon Tong Hong Kong Department of Computing The Hong Kong Polytechnic University Kowloon Tong Hong Kong

ISBN: (数字)9783319694719

ISBN: (纸本)9783319694702

With the increasing digitization of the healthcare industry, a wide range of medical devices are Internet- and inter-connected. Mobile devices (e.g., smartphones) are one common facility used in the healthcare industry to improve the quality of service and experience for both patients and healthcare personnel. The underlying network architecture to support such devices is also referred to as medical smartphone networks (MSNs). Similar to other networks, MSNs also suffer from various attacks like insider attacks (e.g., leakage of sensitive patient information by a malicious insider). In this work, we focus on MSNs and design a trust-based intrusion detection approach through Euclidean distance-based behavioral profiling to detect malicious devices (or called nodes). In the evaluation, we collaborate with healthcare organizations and implement our approach in a real simulated MSN environment. Experimental results demonstrate that our approach is promising in effectively identifying malicious MSN nodes. © 2017, Springer International Publishing AG.

关键词： Smartphones

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uFA-FastSLAM: The New Hybrid of Firefly Algorithm and FastSLAM Algorithm

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IOP Conference Series: Materials science and Engineering 2019年第1期551卷

作者： R J Musridho H Hasan H Haron Department of Computer Science School of Computing Faculty of Engineering Universiti Teknologi Malaysia Johor Bahru Johor Malaysia Applied Industrial Analytics Research Group Johor Bahru Johor Malaysia

Simultaneous Localization and Mapping (SLAM) is a challenging and fundamental issue in autonomous mobile robots. One of two main solutions of SLAM problem is FastSLAM. In terms of accuracy, FastSLAM is known to degenerate over time. This work hybridized Firefly Algorithm (FA) and FastSLAM to optimize FastSLAM. But in FA, there is a ranking process which ranked the fireflies based on their light intensity. It caused the output needed by particles in FastSLAM came in different sequence. Thus, the FA in this work is modified before it is applied to FastSLAM, the ranking process is deleted. The result has shown that the modified FA, that is unranked Firefly Algorithm (uFA) has been successfully hybridized with FastSLAM.

关键词：

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SPT clusters with DES and HST weak lensing. II. Cosmological constraints from the abundance of massive halos

引用

Physical Review D 2024年第8期110卷 083510页

作者： S. Bocquet S. Grandis L. E. Bleem M. Klein J. J. Mohr T. Schrabback T. M. C. Abbott P. A. R. Ade M. Aguena A. Alarcon S. Allam S. W. Allen O. Alves A. Amon A. J. Anderson J. Annis B. Ansarinejad J. E. Austermann S. Avila D. Bacon M. Bayliss J. A. Beall K. Bechtol M. R. Becker A. N. Bender B. A. Benson G. M. Bernstein S. Bhargava F. Bianchini M. Brodwin D. Brooks L. Bryant A. Campos R. E. A. Canning J. E. Carlstrom A. Carnero Rosell M. Carrasco Kind J. Carretero F. J. Castander R. Cawthon C. L. Chang C. Chang P. Chaubal R. Chen H. C. Chiang A. Choi T-L. Chou R. Citron C. Corbett Moran J. Cordero M. Costanzi T. M. Crawford A. T. Crites L. N. da Costa M. E. S. Pereira C. Davis T. M. Davis J. DeRose S. Desai T. de Haan H. T. Diehl M. A. Dobbs S. Dodelson C. Doux A. Drlica-Wagner K. Eckert J. Elvin-Poole S. Everett W. Everett I. Ferrero A. Ferté A. M. Flores J. Frieman J. Gallicchio J. García-Bellido M. Gatti E. M. George G. Giannini M. D. Gladders D. Gruen R. A. Gruendl N. Gupta G. Gutierrez N. W. Halverson I. Harrison W. G. Hartley K. Herner S. R. Hinton G. P. Holder D. L. Hollowood W. L. Holzapfel K. Honscheid J. D. Hrubes N. Huang J. Hubmayr E. M. Huff D. Huterer K. D. Irwin D. J. James M. Jarvis G. Khullar K. Kim L. Knox R. Kraft E. Krause K. Kuehn N. Kuropatkin F. Kéruzoré O. Lahav A. T. Lee P.-F. Leget D. Li H. Lin A. Lowitz N. MacCrann G. Mahler A. Mantz J. L. Marshall J. McCullough M. McDonald J. J. McMahon J. Mena-Fernández F. Menanteau S. S. Meyer R. Miquel J. Montgomery J. Myles T. Natoli A. Navarro-Alsina J. P. Nibarger G. I. Noble V. Novosad R. L. C. Ogando Y. Omori S. Padin S. Pandey P. Paschos S. Patil A. Pieres A. A. Plazas Malagón A. Porredon J. Prat C. Pryke M. Raveri C. L. Reichardt J. Roberson R. P. Rollins C. Romero A. Roodman J. E. Ruhl E. S. Rykoff B. R. Saliwanchik L. Salvati C. Sánchez E. Sanchez D. Sanchez Cid A. Saro K. K. Schaffer L. F. Secco I. Sevilla-Noarbe K. Sharon E. Sheldon T. Shin C. Sievers G. Smecher M. Smith T. Somboonpanyakul M. Sommer B. Stalder A. A. Stark J. Stephen V. Straz University Observatory Faculty of Physics Universität Innsbruck Institut für Astro- und Teilchenphysik Technikerstraße 25/8 6020 Innsbruck Austria High-Energy Physics Division Argonne National Laboratory 9700 South Cass Avenue Lemont Illinois 60439 USA Kavli Institute for Cosmological Physics University of Chicago 5640 South Ellis Avenue Chicago Illinois 60637 USA Max Planck Institute for Extraterrestrial Physics Gießenbachstraße 1 85748 Garching Germany Argelander-Institut für Astronomie Auf dem Hügel 71 53121 Bonn Germany Cerro Tololo Inter-American Observatory NSF’s National Optical-Infrared Astronomy Research Laboratory Casilla 603 La Serena Chile School of Physics and Astronomy Cardiff University Cardiff CF24 3YB United Kingdom Laboratório Interinstitucional de e-Astronomia—LIneA Rua Gal. José Cristino 77 Rio de Janeiro Rio de Janeiro—20921-400 Brazil Fermi National Accelerator Laboratory P. O. Box 500 Batavia Illinois 60510 USA Kavli Institute for Particle Astrophysics and Cosmology Stanford University 452 Lomita Mall Stanford California 94305 USA Department of Physics Stanford University 382 Via Pueblo Mall Stanford California 94305 USA SLAC National Accelerator Laboratory 2575 Sand Hill Road Menlo Park California 94025 USA Department of Physics University of Michigan Ann Arbor Michigan 48109 USA Institute of Astronomy University of Cambridge Madingley Road Cambridge CB3 0HA United Kingdom Kavli Institute for Cosmology University of Cambridge Madingley Road Cambridge CB3 0HA United Kingdom School of Physics University of Melbourne Parkville Victoria 3010 Australia NIST Quantum Devices Group 325 Broadway Mailcode 817.03 Boulder Colorado 80305 USA Department of Physics University of Colorado Boulder Colorado 80309 USA Institut de Física d’Altes Energies (IFAE) The Barcelona Institute of Science and Technology Campus UAB 08193 Bellaterra (Barcelona) Spain Institute of Cosmology and Gravitation University of Portsmouth Portsmouth

We present cosmological constraints from the abundance of galaxy clusters selected via the thermal Sunyaev-Zel’dovich (SZ) effect in South Pole Telescope (SPT) data with a simultaneous mass calibration using weak gravitational lensing data from the Dark Energy Survey (DES) and the Hubble Space Telescope (HST). The cluster sample is constructed from the combined SPT-SZ, SPTpol ECS, and SPTpol 500d surveys, and comprises 1,005 confirmed clusters in the redshift range 0.25–1.78 over a total sky area of 5200 deg2. We use DES Year 3 weak-lensing data for 688 clusters with redshifts z<0.95 and HST weak-lensing data for 39 clusters with 0.6

关键词： Cosmological parameters Dark energy Large scale structure of the Universe Galaxy clusters

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Statistical treatment of inverse problems constrained by differential equations-based models with stochastic terms

arXiv

引用

arXiv 2018年

作者： Constantinescu, Emil M. Petra, Noémi Bessac, Julie Petra, Cosmin G. Mathematics and Computer Science Division Argonne National Laboratory LemontIL60439 United States Applied Mathematics Department University of California Merced MercedCA95340 United States Center for Applied Scientific Computing Lawrence Livermore National Laboratory LivermoreCA94550

This paper introduces a statistical treatment of inverse problems constrained by models with stochastic terms. The solution of the forward problem is given by a distribution represented numerically by an ensemble of simulations. The goal is to formulate the inverse problem, in particular the objective function, to find the closest forward distribution (i.e., the output of the stochastic forward problem) that best explains the distribution of the observations in a certain metric. We use proper scoring rules, a concept employed in statistical forecast verification, namely energy, variogram, and hybrid (i.e., combination of the two) scores. We study the performance of the proposed formulation in the context of two applications: a coefficient field inversion for subsurface flow governed by an elliptic partial differential equation (PDE) with a stochastic source and a parameter inversion for power grid governed by differential-algebraic equations (DAEs). In both cases we show that the variogram and the hybrid scores show better parameter inversion results than does the energy score, whereas the energy score leads to better probabilistic predictions.35Q62, 62F15, 35R30, 35Q93, 65C60, 65K10, 62H10, 62M20 Copyright © 2018, The Authors. All rights reserved.

关键词： Inverse problems

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