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International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH)

作者： Tanja Clees Klare Cassirer Nils Hornung Bernhard Klaassen Igor Nikitin Lialia Nikitina Robin Suter Inna Torgovitskaia Fraunhofer Institute for Algorithms and Scientific Computing Sankt Augustin Germany

ISBN: (纸本)9781509058945

We present a generic approach for the simulation of transport networks, where the steps of physical modeling and numerical simulation are effectively separated. The model is described by a list of physical equations and inequalities as problem constraints for non-linear programming (NLP). This list is translated to the language of expression trees and is made accessible for the numerical solution by standard NLP solvers. Various problem types can be solved in this way, including stationary and transient network simulation, feasibility analysis and energy-saving optimization. The simulation is provided for different disciplines, such as gas transport, water supply and electric power networks. We demonstrate the implementation of this approach in our multiphysics network simulator.

关键词： Mathematical model Optimization Computational modeling Numerical models Reactive power Software algorithms Compressors

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AUTOBENCH/AUTO-OPT: Towards an integrated construction environment for virtual prototyping in the automotive industry

Lecture Notes in Computer Science (including subseries Lectu...

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Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2003年 2840卷 686-690页

作者： Kuhlmann, A. Thole, C.-A. Trottenberg, U. Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven 53754 Sankt Augustin Germany

The present paper describes two cooperative projects (AUTOBENCH and AUTO-OPT) carried out with partners in the automotive industries (AUDI, BMW, DaimlerChrysler, Karmann and Porsche), software vendors of simulation software (ESI, INTES, INPRO, SFE) and technology providers (Uni Stuttgart, FhG-scai and DLR-SISTEC). Both projects aim at the development of integrated working environments for virtual automotive prototypes. Special focus is on simulation of functional behaviour of the car body, production of its parts and their improvement. New technologies have been developed for the handling of numerical grids, integration of CAE tools, numerical algorithms and visualisation. Parallel computing is supported throughout the projects on a simulation level as well as for optimisation purposes. Ongoing work concentrates on the interactive simulation and optimisation as well as the reuse of the vast amount of resulting data. © Springer-Verlag Berlin Heidelberg 2003.

关键词： Automotive industry

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Analysis of bulky crash simulation results: Deterministic and stochastic aspects

Advances in Intelligent Systems and Computing

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Advances in Intelligent Systems and computing 2013年 197卷 225-237页

作者： Clees, Tanja Nikitin, Igor Nikitina, Lialia Thole, Clemens-August Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven Sankt Augustin53754 Germany

ISBN: (纸本)9783642343353

Crash simulation results show both deterministic and stochastic behavior. For optimization in automotive design it is very important to distinguish between effects caused by variation of simulation parameters and effects triggered, for example, by buckling phenomena. We propose novel methods for the exploration of a simulation database featuring non-linear multidimensional interpolation, tolerance prediction, sensitivity analysis, robust multiobjective optimization as well as reliability and causal analysis. The methods are highly optimized for handling bulky data produced by modern crash simulators. The efficiency of these methods is demonstrated for industrially relevant benchmark cases. © Springer-Verlag Berlin Heidelberg 2013.

关键词： Multiobjective optimization

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Contribution to better handling of irregular problems in HPF2

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4th International Conference on Parallel Processing, Euro-Par 1998

作者： Brandes, Thomas Brégier, Frédéric Counilh, Marie Christine Roman, Jean GMD/SCAI Institute for Algorithms and Scientific Computing German National Research Center for Computer Science Schloss Birlinghoven 53754 St. Augustin Germany LaBRI ENSERB Université Bordeaux i 33405 Talence Cedex France

ISBN: (纸本)3540649522

In this paper, we present our contribution for handling irregular applications with HPF2. We propose a programming style of irregular applications close to the regular case, so that both compile-time and run-time techniques can be more easily performed. We use the well-known tree data structure to represent irregular data structures with hierarchical access, such as sparse matrices. This algorithmic representation avoids the indirections coming from the standard irregular programming style. We use derived data types of Fortran 90 to define trees and some approved extensions of HPF2 for their mapping. We also propose a run-time support for irregular applications with loop-carried dependencies that cannot be determined at compile-time. Then, we present the TriDenT library, which supports distributed trees and provides runtime optimizations based on the inspector/executor paradigm. Finally, we validate our contribution with experimental results on IBM SP2 for a sparse Cholesky factorization algorithm.

关键词： Trees (mathematics)

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A bond order dissection ANOVA approach for efficient electronic structure calculations

Lecture Notes in Computational Science and Engineering

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Lecture Notes in Computational Science and Engineering 2014年 102卷 211-235页

作者： Griebel, Michael Hamaekers, Jan Heber, Frederik Institute for Numerical Simulation University of Bonn Wegelerstr. 6 Bonn53115 Germany Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin53754 Germany

In this article, we present a new decomposition approach for the efficient approximate calculation of the electronic structure problem for molecules. It is based on a dimension-wise decomposition of the space the underlying Schrödinger equation lives in, i.e. 3(M+N), where M is the number of nuclei and N is the number of electrons. This decomposition is similar to the ANOVA-approach (analysis of variance) which is well-known in statistics. It represents the energy as a finite sum of contributions which depend on the positions of single nuclei, of pairs of nuclei, of triples of nuclei, and so on. Under the assumption of locality of electronicwave functions, the higher order terms in this expansion decay rapidly and may therefore be omitted. Furthermore, additional terms are eliminated according to the bonding structure of the molecule. This way, only the calculation of the electronic structure of local parts, i.e. small subsystems of the overall system, is necessary to approximate the total ground state energy. To determine the required subsystems, we employ molecular graph theory combined with molecular bonding knowledge. In principle, the local electronic subproblems may be approximately evaluated with whatever technique is appropriate, e.g. HF, CC, CI, or DFT. From these local energies, the total energy of the overall system is then approximately put together in a telescoping sum like fashion. Thus, if the size of the local subproblems is independent of the size of the overall molecular system, linear scaling is directly obtained. We discuss the details of our new approach and apply it to both, various small test systems and interferon alpha as an example of a large biomolecule. © Springer International Publishing Switzerland 2014.

关键词： Analysis of variance (ANOVA)

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Stability of dynamic fluid transport simulations 12

Stability of dynamic fluid transport simulations

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12th International Conference on Mathematical Modeling in Physical Sciences, IC-MSQUARE 2023

作者： Anvari, Mehrnaz Baldin, Anton Clees, Tanja Klaassen, Bernhard Nikitin, Igor Nikitina, Lialia Pott, Sabine Fraunhofer Institute for Algorithms and Scientific Computing Sankt Augustin Germany PLEdoc GmbH Essen Germany Hochschule Bonn-Rhein-Sieg University of Applied Sciences Sankt Augustin Germany

Pipeline transport is an efficient method for transporting fluids in energy supply and other technical applications. While natural gas is the classical example, the transport of hydrogen is becoming more and more important;both are transmitted under high pressure in a gaseous state. Also relevant is the transport of carbon dioxide, captured in the places of formation, transferred under high pressure in a liquid or supercritical state and pumped into underground reservoirs for storage. The transport of other fluids is also required in technical applications. Meanwhile, the transport equations for different fluids are essentially the same, and the simulation can be performed using the same methods. In this paper, the effect of control elements such as compressors, regulators and flaptraps on the stability of fluid transport simulations is studied. It is shown that modeling of these elements can lead to instabilities, both in stationary and dynamic simulations. Special regularization methods were developed to overcome these problems. Their functionality also for dynamic simulations is demonstrated for a number of numerical experiments. © 2024 institute of Physics Publishing. All rights reserved.

关键词： Carbon dioxide

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Simulated Reality in Automotive Design

Simulated Reality in Automotive Design

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International Conference on Cyberworlds

作者： Andre Stork Clemens-August Thole Stanislav Klimenko Igor Nikitin Lialia Nikitina Yuri Astakhov IGD Fraunhofer Institute of Computer Graphics Research (IGD) Darmstadt Germany SCAI Fraunhofer Institute for Algorithms and Scientific Computing Darmstadt Germany ICPT Institute of Computing for Physics and Technology Moscow Russia Mathematical Institute University of Cologne Germany

In this paper we introduce Simulated Reality (SR) as a new concept for the interplay between simulation, optimization and interactive visualization. We see SR as a new metaphor for the interactive visual exploration of simulation and optimization results. The vision of Simulated Reality implies interactive behavior of simulations. Fact is today that simulations might still need hours of computation time, especially in crash worthiness. This paper shows approaches to come closer to the vision of SR. Combining design of experiments methods, metamodeling, new interpolation schemes and innovative graphics methods, we enable to user to interact with simulation parameters, optimization criteria and come to a new interpolated crash result within seconds. The approaches have been successfully applied for solution of real life car design optimization problems.

关键词： Automotive engineering Computational modeling Strontium Design optimization Visualization Computer crashes Design methodology Metamodeling Interpolation Graphics

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Predicting missing links using PyKEEN

Predicting missing links using PyKEEN

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2019 ISWC Satellite Tracks (Posters and Demonstrations, Industry, and Outrageous Ideas), ISWC 2019-Satellites

作者： Ali, Mehdi Hoyt, Charles Tapley Domingo-Fernández, Daniel Lehmann, Jens Smart Data Analytics Group University of Bonn Germany Department of Enterprise Information Systems Fraunhofer Institute for Intelligent Analysis and Information Systems Sankt Augustin and Dresden Germany Department of Bioinformatics Fraunhofer Institute for Algorithms and Scientific Computing Sankt Augustin Germany

PyKEEN is a framework, which integrates several approaches to compute knowledge graph embeddings (KGEs). We demonstrate the usage of PyKEEN in an biomedical use case, i.e. we trained and evaluated several KGE models on a biological knowledge graph containing genes’ annotations to pathways and pathway hierarchies from well-known databases. We used the best performing model to predict new links and present an evaluation in collaboration with a domain expert*. Copyright 2019 for this paper by its authors.

关键词： Knowledge graph

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On Advanced Modeling of Compressors and Weighted Mix Iteration for Simulation of Gas Transport Networks 1

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11th International Conference on Simulation and Modeling Methodologies, Technologies and Applications, SIMULTECH 2021

作者： Baldin, Anton Cassirer, Kläre Clees, Tanja Klaassen, Bernhard Nikitin, Igor Nikitina, Lialia Pott, Sabine Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven Sankt Augustin53754 Germany Bonn-Rhine-Sieg University of Applied Sciences Grantham-Allee 20 Sankt Augustin53754 Germany

ISBN: (数字)9783031231490

ISBN: (纸本)9783031231483

In this paper, the modeling of gas compressors with detailed representation of their calibrated characteristics is considered. A method is developed for transforming the characteristics from the space of calibration data to the space of transport variables in which the network problem is actually solved. This transformation satisfies the general stability conditions necessary for the convergence of Newtonian iterations in solving large scale network problems. In addition, a stabilization method of weighted relaxation for mixing iterations is presented, used to find the detailed gas composition. The tests on a large number of realistic gas networks demonstrate nearly 100% convergence of the methods. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Linear systems

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INDEX: the Intelligent Data Steward Toolbox Utilizing Large Language Model Embeddings for Automated Data Harmonization 15

INDEX: the Intelligent Data Steward Toolbox Utilizing Large ...

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15th International Conference on Semantic Web Applications and Tools for Health Care and Life Sciences, SWAT4HCLS 2024

作者： Adams, Tim Aborageh, Mohamed Salimi, Yasamin Fröhlich, Holger Jacobs, Marc Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven Sankt Augustin53757 Germany Bonn-Aachen International Center for IT Rheinische Friedrich-Wilhelms-Universität Bonn Bonn53115 Germany

The data steward, responsible for overseeing data management, plays a pivotal role in evidence-based medicine by ensuring the quality, integrity, and accessibility of data throughout its lifecycle. However, managing medical data poses challenges, including handling diverse structured and unstructured data from various sources in different formats. This data curation process demands significant time and resources. To alleviate these challenges and enhance the efficiency of data stewards, we introduce a novel data stewardship tool and curation workflow utilizing Large Language Models (LLMs). We evaluated our approach by performing automatic pairwise cohort harmonization using data dictionaries of 6 different Parkinson’s Disease (PD) studies and 13 different studies in the context of Alzheimer’s Disease (AD), as well as a mapping task of over 38,000 ICD10 codes using code descriptions obtained from UKBioBank. When compared with a String Matching based baseline method that does not capture the context of variable descriptions, we found that Generative Pre-trained Transformer (GPT) embedding based mappings performed significantly better, reaching a best average accuracy for the application of PD cohort harmonization for an automated initial closest match of 82%. While we found that due to various different formulation and wording issues descriptions could not be automatically matched in all cases, we are confident that our data steward tool can significantly facilitate the work of the data steward in a semi-automatic fashion. © 2024 Copyright for this paper by its authors.

关键词： Neurodegenerative diseases

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