检索结果-内蒙古大学图书馆

作者： Calyam, Prasad Wilkins-Diehr, Nancy Miller, Mark Brookes, Emre H. Arora, Ritu Chourasia, Amit Jennewein, Douglas M. Nandigam, Viswanath Drew LaMar, M. Cleveland, Sean B. Newman, Greg Wang, Shaowen Zaslavsky, Ilya Cianfrocco, Michael A. Ellett, Kevin Tarboton, David Jeffery, Keith G. Zhao, Zhiming González-Aranda, Juan Perri, Mark J. Tucker, Greg Candela, Leonardo Kiss, Tamas Gesing, Sandra Department of Electrical Engineering and Computer Science University of Missouri ColumbiaMO United States San Diego Supercomputer Center University of California San DiegoCA United States Department of Biochemistry University of Texas Health Science Center HoustonTX United States Texas Advanced Computing Center University of Texas at Austin AustinTX United States Information Technology Services University of South Dakota VermillionSD United States Biology Department College of William and Mary WilliamsburgVA United States Information Technology Services–Cyberinfrastructure University of Hawaii HonoluluHI United States Natural Resource Ecology Laboratory Colorado State University Fort CollinsCO United States Department of Geography and Geographic Information Science University of Illinois UrbanaIL United States Department of Biological Chemistry and Life Sciences Institute University of Michigan Ann ArborMI United States Pervasive Technology Institute Indiana University BloomingtonIN United States Civil and Environmental Engineering Utah State University LoganUT United States Keith G. Jeffery Consultants Faringdon United Kingdom Multiscale Networked Systems Group University of Amsterdam Amsterdam Netherlands Chief Technology Office LifeWatch ERIC Seville Spain Chemistry Department Sonoma State University Rohnert ParkCA United States Department of Geological Sciences CIRES University of Colorado Boulder BoulderCO United States National Research Council of Italy Pisa Italy Research Center for Parallel Computing University of Westminster London United Kingdom Center for Research Computing University of Notre Dame Notre DameIN United States

Scholars worldwide leverage science gateways/virtual research environments (VREs) for a wide variety of research and education endeavors spanning diverse scientific fields. Evaluating the value of a given science gateway/VRE to its constituent community is critical in obtaining the financial and human resources necessary to sustain operations and increase adoption in the user community. In this article, we feature a variety of exemplar science gateways/VREs and detail how they define impact in terms of, for example, their purpose, operation principles, and size of user base. Further, the exemplars recognize that their science gateways/VREs will continuously evolve with technological advancements and standards in cloud computing platforms, web service architectures, data management tools and cybersecurity. Correspondingly, we present a number of technology advances that could be incorporated in next-generation science gateways/VREs to enhance their scope and scale of their operations for greater success/impact. The exemplars are selected from owners of science gateways in the Science Gateways Community Institute (SGCI) clientele in the United States, and from the owners of VREs in the International Virtual research Environment Interest Group (VRE-IG) of the research Data Alliance. Thus, community-driven best practices and technology advances are compiled from diverse expert groups with an international perspective to envisage futuristic science gateway/VRE innovations. © 2020 John Wiley & Sons, Ltd.

关键词： Web services

来源：评论

学校读者我要写书评

暂无评论

C1-Conforming Quadrilateral Spectral Element Method for Fourth-Order Equations

引用

Communications on Applied Mathematics and Computation 2019年第3期1卷 403-434页

作者： Huiyuan Li Weikun Shan Zhimin Zhang State Key Laboratory of Computer Science/Laboratory of Parallel Computing Institute of SoftwareChinese Academy of SciencesBeijing 100190China School of Science Henan University of TechnologyZhengzhou 450001HenanChina Beijing Computational Science Research Center Beijing 100193China Department of Mathematics Wayne State UniversityDetroitMI 48202USA

This paper is devoted to Professor Benyu Guo's open question on the C1-conforming quadrilateral spectral element method for fourth-order equations which has been endeavored for years. Starting with generalized Jacobi polynomials on the reference square, we construct the C1-conforming basis functions using the bilinear mapping from the reference square onto each quadrilateral element which fall into three categories-interior modes, edge modes, and vertex modes. In contrast to the triangular element, compulsively compensatory requirements on the global C1-continuity should be imposed for edge and vertex mode basis functions such that their normal derivatives on each common edge are reduced from rational functions to polynomials, which depend on only parameters of the common edge. It is amazing that the C1-conforming basis functions on each quadrilateral element contain polynomials in primitive variables, the completeness is then guaranteed and further confirmed by the numerical results on the Petrov-Galerkin spectral method for the non-homogeneous boundary value problem of fourth-order equations on an arbitrary quadrilateral. Finally, a C1-conforming quadrilateral spectral element method is proposed for the biharmonic eigenvalue problem, and numerical experiments demonstrate the effectiveness and efficiency of our spectral element method.

关键词： Quadrilateral spectral element method Fourth-order equations Mapped polynomials C1-conforming basis Polynomial inclusion Completeness

来源：评论

学校读者我要写书评

暂无评论

QUBIQ: Uncertainty Quantification for Biomedical Image Segmentation Challenge

arXiv

引用

arXiv 2024年

作者： Li, Hongwei Bran Navarro, Fernando Ezhov, Ivan Bayat, Amirhossein Das, Dhritiman Kofler, Florian Shit, Suprosanna Waldmannstetter, Diana Paetzold, Johannes C. Hu, Xiaobin Wiestler, Benedikt Zimmer, Lucas Amiranashvili, Tamaz Prabhakar, Chinmay Berger, Christoph Weidner, Jonas Alonso-Basanta, Michelle Rashid, Arif Baid, Ujjwal Adel, Wesam Alis, Deniz Baheti, Bhakti Bai, Yingbin Bhat, Ishaan Cetindag, Sabri Can Chen, Wenting Cheng, Li Dutande, Prasad Dular, Lara Elattar, Mustafa A. Feng, Ming Gao, Shengbo Huisman, Henkjan Hu, Weifeng Innani, Shubham Ji, Wei Karimi, Davood Kuijf, Hugo J. Kwak, Jin Tae Le, Hoang Long Li, Xiang Lin, Huiyan Liu, Tongliang Ma, Jun Ma, Kai Ma, Ting Oksuz, Ilkay Holland, Robbie Oliveira, Arlindo L. Pal, Jimut Bahan Pei, Xuan Qiao, Maoying Saha, Anindo Selvan, Raghavendra Shen, Linlin Silva, Joao Lourenco Spiclin, Ziga Talbar, Sanjay Wang, Dadong Wang, Wei Wang, Xiong Wang, Yin Xi, Ruiling Xu, Kele Yang, Yanwu Yergin, Mert Yu, Shuang Zeng, Lingxi Zhang, YingLin Zhao, Jiachen Zheng, Yefeng Zukovec, Martin Do, Richard Becker, Anton Simpson, Amber Konukoglu, Ender Jakab, Andras Bakas, Spyridon Joskowicz, Leo Menze, Bjoern Department of Informatics Technical University of Munich Germany Athinoula A. Martinos Center for Biomedical Imaging Massachusetts General Hospital Harvard Medical School United States Department of Quantitative Biomedicine University of Zurich Switzerland University Children’s Hospital Zurich University of Zurich Switzerland Department of Radioncology and Radiation Theraphy Klinikum rechts der Isar Technical University of Munich Germany Department of Information Technology and Electrical Engineering ETH-Zurich Switzerland Department of Radiology Memorial Sloan Kettering Cancer Center New York City United States Department of Biomedical and Molecular Sciences Queen’s University Canada TranslaTUM - Central Institute for Translational Cancer Research Technical University of Munich Germany McGovern Institute Massachusetts Institute of Technology United States Institute for Diagnostic and Interventional Radiology Unveristy Zurich Hospital Switzerland BioMedIA Imperial College London United Kingdom Department of Radiation Oncology University of Pennsylvania PA United States University of Pennsylvania PA United States Department of Radiation Oncology Winship Cancer Institute of Emory University Georgia United States Nile University Cairo Egypt Department of Medical Sciences Acibadem University Istanbul Turkey Shri Guru Gobind Singhji Institute of Engineering and Technology Maharashtra Nanded India Trustworthy Machine Learning Lab University of Sydney Australia Image Sciences Institute University Medical Center Utrecht Netherlands Computer Engineering Department Istanbul Technical University Istanbul Turkey School of Computer Science Shenzhen University Shenzhen China University of Alberta United States University of Ljubljana Faculty of Electrical Engineering Ljubljana Slovenia Tongji University Shanghai China OPPO Research Institute Shanghai China School of Biological and Medical Engineering Beihang University Beijing China Harvard Medical School Boston

Uncertainty in medical image segmentation tasks, especially inter-rater variability, arising from differences in interpretations and annotations by various experts, presents a significant challenge in achieving consistent and reliable image segmentation. This variability not only reflects the inherent complexity and subjective nature of medical image interpretation but also directly impacts the development and evaluation of automated segmentation algorithms. Accurately modeling and quantifying this variability is essential for enhancing the robustness and clinical applicability of these algorithms. We report the set-up and summarize the benchmark results of the Quantification of Uncertainties in Biomedical Image Quantification Challenge (QUBIQ), which was organized in conjunction with International Conferences on Medical Image computing and computer-Assisted Intervention (MICCAI) 2020 and 2021. The challenge focuses on the uncertainty quantification of medical image segmentation which considers the omnipresence of inter-rater variability in imaging datasets. The large collection of images with multi-rater annotations features various modalities such as MRI and CT;various organs such as the brain, prostate, kidney, and pancreas;and different image dimensions 2D-vs-3D. A total of 24 teams submitted different solutions to the problem, combining various baseline models, Bayesian neural networks, and ensemble model techniques. The obtained results indicate the importance of the ensemble models, as well as the need for further research to develop efficient 3D methods for uncertainty quantification methods in 3D segmentation tasks. © 2024, CC BY-NC-ND.

关键词： Image segmentation

来源：评论

学校读者我要写书评

暂无评论

Lessons Learned from Assessing Trustworthy AI in Practice

引用

Digital Society 2023年第3期2卷 1-25页

作者： Vetter, Dennis Amann, Julia Bruneault, Frédérick Coffee, Megan Düdder, Boris Gallucci, Alessio Gilbert, Thomas Krendl Hagendorff, Thilo van Halem, Irmhild Hickman, Eleanore Hildt, Elisabeth Holm, Sune Kararigas, Georgios Kringen, Pedro Madai, Vince I. Wiinblad Mathez, Emilie Tithi, Jesmin Jahan Westerlund, Magnus Wurth, Renee Zicari, Roberto V. Computational Vision and Artificial Intelligence Lab Goethe University Frankfurt Frankfurt Am Main Germany Z-Inspection® Initiative Venice Italy Health Ethics and Policy Lab ETH Zurich Zurich Switzerland Strategy and Innovation Careum Foundation Zurich Switzerland Philosophie Departement Collège André-Laurendeau Montréal Canada École Des Médias Université du Québec À Montréal Montréal Canada Department of Medicine Division of Infectious Diseases and Immunology New York University Grossman School of Medicine New York City USA Department of Computer Science University of Copenhagen Copenhagen Denmark Digital Life Initiative Cornell Tech New York City USA Cluster of Excellence “Machine Learning: New Perspectives for Science” University of Tuebingen Tuebingen Germany School of Law University of Bristol Bristol UK Center for the Study of Ethics in the Professions Illinois Institute of Technology Chicago USA Department of Business Management and Analytics Arcada University of Applied Sciences Helsinki Finland Department of Food & Resource Economics University of Copenhagen Copenhagen Denmark Department of Physiology Faculty of Medicine University of Iceland Reykjavik Iceland QUEST Centre for Responsible Research Berlin Institute of Health Charité Universitätsmedizin Berlin Berlin Germany Faculty of Computing Engineering and the Built Environment School of Computing and Digital Technology Birmingham City University Birmingham UK Parallel Computing Labs Intel Santa Clara USA School of Economics Innovation and Technology Kristiania University College Oslo Norway Data Science Graduate School Seoul National University Seoul South Korea

Building artificial intelligence (AI) systems that adhere to ethical standards is a complex problem. Even though a multitude of guidelines for the design and development of such trustworthy AI systems exist, these guidelines focus on high-level and abstract requirements for AI systems, and it is often very difficult to assess if a specific system fulfills these requirements. The Z-Inspection® process provides a holistic and dynamic framework to evaluate the trustworthiness of specific AI systems at different stages of the AI lifecycle, including intended use, design, and development. It focuses, in particular, on the discussion and identification of ethical issues and tensions through the analysis of socio-technical scenarios and a requirement-based framework for ethical and trustworthy AI. This article is a methodological reflection on the Z-Inspection® process. We illustrate how high-level guidelines for ethical and trustworthy AI can be applied in practice and provide insights for both AI researchers and AI practitioners. We share the lessons learned from conducting a series of independent assessments to evaluate the trustworthiness of real-world AI systems, as well as key recommendations and practical suggestions on how to ensure a rigorous trustworthiness assessment throughout the lifecycle of an AI system. The results presented in this article are based on our assessments of AI systems in the healthcare sector and environmental monitoring, where we used the framework for trustworthy AI proposed in the Ethics Guidelines for Trustworthy AI by the European Commission’s High-Level Expert Group on AI. However, the assessment process and the lessons learned can be adapted to other domains and include additional frameworks.

关键词：

来源：评论

学校读者我要写书评

暂无评论

Foundational Competencies and Responsibilities of a research Software Engineer

arXiv

引用

arXiv 2023年

作者： Goth, Florian Alves, Renato Braun, Matthias Castro, Leyla Jael Chourdakis, Gerasimos Christ, Simon Cohen, Jeremy Druskat, Stephan Erxleben, Fredo Grad, Jean-Noël Hagdorn, Magnus Hodges, Toby Juckeland, Guido Kempf, Dominic Lamprecht, Anna-Lena Linxweiler, Jan Löffler, Frank Martone, Michele Schwarzmeier, Moritz Seibold, Heidi Thiele, Jan Philipp Waldow, Harald von Wittke, Samantha Institute for Theoretical Physics and Astrophysics University of Würzburg Germany European Molecular Biology Laboratory Heidelberg Germany Cluster of Excellence IntCDC University of Stuttgart Germany ZB MED Information Centre for Life Sciences Cologne Germany School of Computation Information and Technology Technical University of Munich Garching Germany Institute for Parallel and Distributed Systems University of Stuttgart Stuttgart Germany Leibniz University Hannover Department of Cell Biology and Biophysics Computational Biology Germany Imperial College London London United Kingdom Institute for Software Technology Berlin Germany Humboldt-Universität zu Berlin Department of Computer Science Berlin Germany Helmholtz-Zentrum Dresden-Rossendorf Germany Institute for Computational Physics University of Stuttgart Germany Geschäftsbereich IT Charité Universitätsmedizin Berlin Germany The Carpentries United States Heidelberg University Scientific Software Center Germany Institute of Computer Science University of Potsdam Germany Technische Universität Braunschweig Germany Michael Stifel Center Jena Friedrich Schiller University Jena Germany Leibniz Supercomputing Centre Garching Germany Mathematical Modeling and Analysis TU Darmstadt Germany IGDORE Munich Germany Weierstrass Institute Berlin Germany Leibniz University Hannover Institute of Applied Mathematics Scientific Computing Hannover Germany Johann Heinrich von Thünen Institute Centre for Information Management Germany

The term research Software Engineer, or RSE, emerged a little over 10 years ago as a way to represent individuals working in the research community but focusing on software development. The term has been widely adopted and there are a number of high-level definitions of what an RSE is. However, the roles of RSEs vary depending on the institutional context they work in. At one end of the spectrum, RSE roles may look similar to a traditional research role. At the other extreme, they resemble that of a software engineer in industry. Most RSE roles inhabit the space between these two extremes. Therefore, providing a straightforward, comprehensive definition of what an RSE does and what experience, skills and competencies are required to become one is challenging. In this community paper we define the broad notion of what an RSE is, explore the different types of work they undertake, and define a list of foundational competencies as well as values that outline the general profile of an RSE. Further research and training can build upon this foundation of skills and focus on various aspects in greater detail. We expect that graduates and practitioners will have a larger and more diverse set of skills than outlined here. On this basis, we elaborate on the progression of these skills along different dimensions. We look at specific types of RSE roles, propose recommendations for organisations, and give examples of future specialisations. An appendix details how existing curricula fit into this framework. © 2023, CC BY.

关键词： computer aided software engineering

来源：评论

学校读者我要写书评

暂无评论

Ball prolate spheroidal wave functions in arbitrary dimensions

arXiv

引用

arXiv 2018年

作者： Zhang, Jing Li, Huiyuan Wang, Li-Lian Zhang, Zhimin School of Mathematics and Statistics Hubei Key Laboratory of Mathematical Sciences Central China Normal University Wuhan430079 China State Key Laboratory of Computer Science Laboratory of Parallel Computing Institute of Software Chinese Academy of Sciences Beijing100190 China Division of Mathematical Sciences School of Physical and Mathematical Sciences Nanyang Technological University Singapore637371 Beijing Computational Sciences and Research Center Beijing100193 China Department of Mathematics Wayne State University MI48202 United States

In this paper, we introduce the prolate spheroidal wave functions (PSWFs) of real order α > −1 on the unit ball in arbitrary dimension, termed as ball PSWFs. They are eigenfunctions of both a weighted concentration integral operator, and a Sturm-Liouville differential operator. Different from existing works on multi-dimensional PSWFs, the ball PSWFs are defined as a generalisation of orthogonal ball polynomials in primitive variables with a tuning parameter c > 0, through a "perturbation" of the Sturm-Liouville equation of the ball polynomials. From this perspective, we can explore some interesting intrinsic connections between the ball PSWFs and the finite Fourier and Hankel transforms. We provide an efficient and accurate algorithm for computing the ball PSWFs and the associated eigenvalues, and present various numerical results to illustrate the efficiency of the method. Under this uniform framework, we can recover the existing PSWFs by suitable variable *** Codes 42B37, 33E30, 33C47, 42C05, 65D20, 41A10 Copyright © 2018, The Authors. All rights reserved.

关键词： Eigenvalues and eigenfunctions

来源：评论

学校读者我要写书评

暂无评论

Cograph editing: Merging modules is equivalent to editing P4s

arXiv

引用

arXiv 2017年

作者： Fritz, Adrian Hellmuth, Marc Wieseke, Nicolas Stadler, Peter F. Computational Biology of Infection Research Helmholtz Centre for Infection Research Inhoffenstraße 7 BraunschweigD-38124 Germany University of Greifswald Dpt. of Mathematics and Computer Science Walther- Rathenau-Strasse 47 GreifswaldD-17487 Germany Saarland University Center for Bioinformatics Building e 2.1 P.O. Box 151150 SaarbrückenD-66041 Germany Parallel Computing and Complex Systems Group Department of Computer Science University of Leipzig Augustusplatz 10 LeipzigD-04109 Germany Bioinformatics Group Department of Computer Science Interdisciplinary Center of Bioinformatics University of Leipzig Härtelstraße 16-18 LeipzigD-04107 Germany Max-Planck-Institute for Mathematics in the Sciences Inselstraße 22 LeipzigD-04103 Germany Inst. F. Theoretical Chemistry University of Vienna Währingerstraße 17 WienA-1090 Austria Santa Fe Institute 1399 Hyde Park Rd. Santa FeNM87501 United States

The modular decomposition of a graph G = (V;E) does not contain prime modules if and only if G is a cograph, that is, if no quadruple of vertices induces a simple connected path P4. The cograph editing problem consists in inserting into and deleting from G a set F of edges so that H = (V,EΔF) is a cograph and |F| is minimum. This NP-hard combinatorial optimization problem has recently found applications, e.g., in the context of phylogenetics. Efficient heuristics are hence of practical importance. The simple characterization of cographs in terms of their modular decomposition suggests that instead of editing G one could operate directly on the modular decomposition. We show here that editing the induced P4s is equivalent to resolving prime modules by means of a suitable defined merge operation on the submodules. Moreover, we characterize so-called module-preserving edit sets and demonstrate that optimal pairwise sequences of module-preserving edit sets exist for every non-cograph. This eventually leads to an exact algorithm for the cograph editing problem. In addition, we provide two heuristics with time complexity O(|V|3), resp., O(|V|2). Copyright © 2017, The Authors. All rights reserved.

关键词： Graph theory

来源：评论

学校读者我要写书评

暂无评论

Madness: A multiresolution, adaptive numerical environment for scientific simulation

Madness: A multiresolution, adaptive numerical environment f...

引用

作者： Harrison, Robert J. Beylkin, Gregory Bischoff, Florian A. Calvin, Justus A. Fann, George I. Fosso-Tande, Jacob Galindo, Diego Hammond, Jeff R. Hartman-Baker, Rebecca Hill, Judith C. Jia, Jun Kottmann, Jakob S. Ou, M-J. Yvonne Pei, Junchen Ratcliff, Laura E. Reuter, Matthew G. Richie-Halford, Adam C. Romero, Nichols A. Sekino, Hideo Shelton, William A. Sundahl, Bryan E. Thornton, W. Scott Valeev, Edward F. Vázquez-Mayagoitia, Álvaro Vence, Nicholas Yanai, Takeshi Yokoi, Yukina Stony Brook University Stony BrookNY11794 United States University of Colorado at Boulder BoulderCO80309 United States Institut für Chemie Humboldt-Universität Zu Berlin Unter den Linden 6 Berlin10099 Germany Department of Chemistry Virginia Tech. BlacksburgVA24061 United States Oak Ridge National Laboratory Oak RidgeTN37831 United States Department of Chemistry and Biochemistry Florida State University TallahasseeFL32306 United States Parallel Computing Lab Intel Corporation PortlandOR97219 United States National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory BerkeleyCA94720 United States LinkedIn Mountain ViewCA94043 United States Department of Mathematical Sciences University of Delaware NewarkDE19716 United States State Key Laboratory of Nuclear Physics and Technology School of Physics Peking University Beijing100871 China Argonne Leadership Computing Facility Argonne National Laboratory ArgonneIL60439 United States Department of Physics University of Washington SeattleWA98195 United States Computer Science and Engineering Toyohashi University of Technology ToyohashiAichi441-8580 Japan Louisiana State University Baton RougeLA70803 United States Department of Physics LaSierra University RiversideCA92505 United States Theoretical and Computational Molecular Science Institute for Molecular Science OkazakiAichi444-8585 Japan

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods with guaranteed precision that are based on multiresolution analysis and separated representations. Underpinning the numerical capabilities is a powerful petascale parallel programming environment that aims to increase both programmer productivity and code scalability. This paper describes the features and capabilities of MADNESS and briefly discusses some current applications in chemistry and several areas of physics. © 2016 Society for Industrial and Applied Mathematics.

关键词： Multiresolution analysis

来源：评论

学校读者我要写书评

暂无评论

How file access patterns influence interference among cluster applications

How file access patterns influence interference among cluste...

引用

IEEE International Conference on Cluster computing

作者： Chih-Song Kuo Aamer Shah Akihiro Nomura Satoshi Matsuoka Felix Wolf Department of Computer Science RWTH Aachen University Aachen Germany German Research School for Simulation Sciences Laboratory for Parallel Programming Aachen Germany Tokyo Institute of Technology Global Scientific Information and Computing Center Tokyo Japan

On large-scale clusters, tens to hundreds of applications can simultaneously access a parallel file system, leading to contention and in its wake to degraded application performance. However, the degree of interference depends on the specific file access pattern. On the basis of synchronized time-slice profiles, we compare the interference potential of different file access patterns. We consider both micro-benchmarks, to study the effects of certain patterns in isolation, and realistic applications to gauge the severity of such interference under production conditions. In particular, we found that writing large files simultaneously with small files can slow down the latter at small chunk sizes but the former at larger chunk sizes. We further show that such effects can seriously affect the runtime of real applications-up to a factor of five in one instance. In the future, both our insights and profiling techniques can be used to automatically classify the interference potential between applications and to adjust scheduling decisions accordingly.

关键词： Interference Servers Throughput Benchmark testing Market research Degradation Aggregates

来源：评论

学校读者我要写书评

暂无评论

User-friendly workflows in quantum chemistry 5

User-friendly workflows in quantum chemistry

引用

5th International Workshop on Science Gateways, IWSG 2013

作者： Herres-Pawlis, Sonja Hoffmann, Alexander Gesing, Sandra Krüger, Jens Balasko, Akos Kacsuk, Peter Grunzke, Richard Birkenheuer, Georg Packschies, Lars Brinkmann, Andre Terstyansky, Gabor Weingarten, Noam Fakultät für Chemie und Pharmazie Department Chemie Ludwig-Maximilians-Universität München Butenandtstr. 5-13 München81377 Germany Center for Bioinformatics Tübingen University of Tübingen Sand 14 Tübingen72076 Germany MTA SZTAKI Computer and Automation Research Institute Hungarian Academy of Sciences Budapest Hungary Zentrum für Informationsdienste und Hochleistungsrechnen Technische Universität Dresden Zellescher Weg 12-14 Dresden01062 Germany Paderborn Center for Parallel Computing University of Paderborn Warburger Str. 100 Paderborn33098 Germany Regionales Rechenzentrum Universität zu Köln Weyertal 121 50931 Germany Zentrum für Datenverarbeitung University of Mainz Saarstraße 21 Mainz55122 Germany Centre for Parallel Computing School of Electronics and Computer Science University of Westminster 115 New Cavendish Street LondonW1W 6UW United Kingdom

Quantum chemical workflows can be built up within the science gateway MoSGrid (Molecular Simulation Grid). Complex workflows required by the endusers are dissected into smaller workflows which can be combined freely to larger meta-workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an enduser desired meta-workflow. All workflow features are implemented via WS-PGRADE and submitted to UNICORE. The workflows are stored in the MoSGrid repository and ported to the SHIWA repository.

关键词： Quantum chemistry

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：