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  • Opus Repository ZIB  (123)
  • 2020-2024  (65)
  • 2015-2019
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  • 2020-2024  (65)
  • 2015-2019
  • 1990-1994  (58)
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  • 1
    Publication Date: 2023-01-06
    Language: English
    Type: article , doc-type:article
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  • 2
    Publication Date: 2023-01-06
    Language: English
    Type: article , doc-type:article
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  • 3
    Publication Date: 2023-02-03
    Description: This is the documentation on current results of a research project jointly conducted by Stiftung Deutsche Kinemathek (SDK) and Zuse Institute Berlin (ZIB). In this project, we are working on a practical yet sustainable archiving solution for audiovisual material. In the course of the project two major obstacles were identified: 1) Metadata is collected according to standards established in the community but lacking a prescribed serialisation format. 2) Storage size of audiovisual material and time scales of production processes make it often impractical to defer submission for archival storage until all components have arrived and can be processed in one go.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 4
    Publication Date: 2023-02-03
    Description: Kunst- und Kulturinstitutionen beschäftigen sich zunehmend mit der Digitalisierung ihrer Sammlungen, auch und gerade im Angesicht der Pandemie 2020. Dabei spielen nicht nur technische und organisatorische Fragen eine Rolle, vor allem rechtliche Aspekte führen oft zu Unsicherheit bei der digitalen Zugänglichmachung der Daten. Um diesen Unsicherheiten kompakt zu begegnen, gibt digiS die "Rechtsfibel" in Zusammenarbeit mit iRights und Paul Klimpel als Autor heraus. Darin werden unter anderem konkrete Fragen des Urheberrechts zu verschiedenen Objektgattungen, Lizenzfragen, Persönlichkeitsrecht und Datenschutz, die Online-Präsentation von Digitalisaten und zur Archivierung behandelt. Die Handreichung soll Mitarbeiter*innen in Kultur(-erbe)einrichtungen ermutigen, sich mit den rechtlichen Fragen bei der Digitalisierung auseinanderzusetzen, indem sie die vielen Facetten dieses Bereichs verständlich darstellt.
    Language: German
    Type: other , doc-type:Other
    Format: application/pdf
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  • 5
    Publication Date: 2023-03-20
    Description: As the natural gas market is moving towards short-term planning, accurate and robust short-term forecasts of the demand and supply of natural gas is of fundamental importance for a stable energy supply, a natural gas control schedule, and transport operation on a daily basis. We propose a hybrid forecast model, Functional AutoRegressive and Convolutional Neural Network model, based on state-of-the-art statistical modeling and artificial neural networks. We conduct short-term forecasting of the hourly natural gas flows of 92 distribution nodes in the German high-pressure gas pipeline network, showing that the proposed model provides nice and stable accuracy for different types of nodes. It outperforms all the alternative models, with an improved relative accuracy up to twofold for plant nodes and up to fourfold for municipal nodes. For the border nodes with rather flat gas flows, it has an accuracy that is comparable to the best performing alternative model.
    Language: English
    Type: article , doc-type:article
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  • 6
    Publication Date: 2023-03-20
    Description: The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, the crystallization behavior of the model drug paracetamol in different solvents was studied based on experimental and molecular dynamics data. The crystallization process was followed in situ using time-resolved Raman spectroscopy. Molecular dynamics with simulated annealing algorithm was used for an atomistic understanding of the underlying processes. The experimental and theoretical data indicate that paracetamol molecules adopt a particular geometry in a given solvent predefining the crystallization of certain polymorphs.
    Language: English
    Type: article , doc-type:article
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  • 7
  • 8
    Publication Date: 2023-03-31
    Description: We present an extension of Taylor's Theorem for the piecewise polynomial expansion of non-smooth evaluation procedures involving absolute value operations. Evaluation procedures are computer programs of mathematical functions in closed form expression and allow a different treatment of smooth operations or calls to the absolute value function. The well known classical Theorem of Taylor defines polynomial approximations of sufficiently smooth functions and is widely used for the derivation and analysis of numerical integrators for systems of ordinary differential- or differential-algebraic equations, for the construction of solvers for continuous non-linear optimization of finite dimensional objective functions and for root solving of non-linear systems of equations. The long term goal is the stabilization and acceleration of already known methods and the derivation of new methods by incorporating piecewise polynomial Taylor expansions. The herein provided proof of the higher order approximation quality of the new generalized expansions is constructive and allows efficiently designed algorithms for the execution and computation of the piecewise polynomial expansions. As a demonstration towards the ultimate goal we will derive a prototype of a {\$}{\$}k{\$}{\$}k-step method on the basis of polynomial interpolation and the proposed generalized expansions.
    Language: English
    Type: article , doc-type:article
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  • 9
    Publication Date: 2023-03-31
    Description: Tom Streubel has observed that for functions in abs-normal form, generalized Taylor expansions of arbitrary order $\bar d-1$ can be generated by algorithmic piecewise differentiation. Abs-normal form means that the real or vector valued function is defined by an evaluation procedure that involves the absolute value function $|...|$ apart from arithmetic operations and $\bar d$ times continuously differentiable univariate intrinsic functions. The additive terms in Streubel's expansion are abs-polynomial, i.e. involve neither divisions nor intrinsics. When and where no absolute values occur, Moore's recurrences can be used to propagate univariate Taylor polynomials through the evaluation procedure with a computational effort of $\mathcal O({\bar d}^2)$, provided all univariate intrinsics are defined as solutions of linear ODEs. This regularity assumption holds for all standard intrinsics, but for irregular elementaries one has to resort to Faa di Bruno's formula, which has exponential complexity in $\bar d$. As already conjectured we show that the Moore recurrences can be adapted for regular intrinsics to the abs-normal case. Finally, we observe that where the intrinsics are real analytic the expansions can be extended to infinite series that converge absolutely on spherical domains.
    Language: English
    Type: article , doc-type:article
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  • 10
    Publication Date: 2023-03-31
    Description: Tom Streubel has observed that for functions in abs-normal form, generalized Taylor expansions of arbitrary order $\bar d-1$ can be generated by algorithmic piecewise differentiation. Abs-normal form means that the real or vector valued function is defined by an evaluation procedure that involves the absolute value function $|...|$ apart from arithmetic operations and $\bar d$ times continuously differentiable univariate intrinsic functions. The additive terms in Streubel's expansion are abs-polynomial, i.e. involve neither divisions nor intrinsics. When and where no absolute values occur, Moore's recurrences can be used to propagate univariate Taylor polynomials through the evaluation procedure with a computational effort of $\mathcal O({\bar d}^2)$, provided all univariate intrinsics are defined as solutions of linear ODEs. This regularity assumption holds for all standard intrinsics, but for irregular elementaries one has to resort to Faa di Bruno's formula, which has exponential complexity in $\bar d$. As already conjectured we show that the Moore recurrences can be adapted for regular intrinsics to the abs-normal case. Finally, we observe that where the intrinsics are real analytic the expansions can be extended to infinite series that converge absolutely on spherical domains.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 11
    Publication Date: 2023-04-14
    Language: English
    Type: article , doc-type:article
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  • 12
    Publication Date: 2023-04-17
    Description: 混合整数計画法 (Mixed Integer Programming: MIP) は,MIP を解くソフトウェアである MIP ソルバが大規模な現実問題を解けるようになったこともあり,現実問題を解く有用な OR の手法として広く知られるようになった.しかしながら,MIP ソルバの開発に欠かせないベンチマーク・データセットおよび性能測定方法についてはそれほど広く知られているとは言い難い.ベンチマーク・データセットは注意を払って作成しないと,多くのバイアスがかかってしまう.それらのバイアスを可能な限りのぞき,真に有用なベンチマーク・テストの結果を得るためには複数の人数で多大な労力を割く必要がある.本稿では,そのような MIP ソルバ開発の背景として重要な役割を果たしてきた MIPLIB と Hans Mittelmann’s benchmarks について解説する.また,本稿において Hans Mittelmann’s benchmarks は,BENCHMARKS FOR OPTIMIZATION SOFTWAREのページ (http://plato.asu.edu/bench.html) に示されているベンチマークである.
    Language: Japanese
    Type: article , doc-type:article
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  • 13
    Publication Date: 2023-04-19
    Description: We present a transductive learning approach for morphometric osteophyte grading based on geometric deep learning. We formulate the grading task as semi-supervised node classification problem on a graph embedded in shape space. To account for the high-dimensionality and non-Euclidean structure of shape space we employ a combination of an intrinsic dimension reduction together with a graph convolutional neural network. We demonstrate the performance of our derived classifier in comparisons to an alternative extrinsic approach.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 14
    Publication Date: 2023-07-14
    Description: A decision support system relies on frequent re-solving of similar problem instances. While the general structure remains the same in corresponding applications, the input parameters are updated on a regular basis. We propose a generative neural network design for learning integer decision variables of mixed-integer linear programming (MILP) formulations of these problems. We utilise a deep neural network discriminator and a MILP solver as our oracle to train our generative neural network. In this article, we present the results of our design applied to the transient gas optimisation problem. With the trained network we produce a feasible solution in 2.5s, use it as a warm-start solution, and thereby decrease global optimal solution solve time by 60.5%.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 15
    Publication Date: 2023-07-17
    Language: English
    Type: article , doc-type:article
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  • 16
    Publication Date: 2023-07-17
    Description: In order to better understand the relationship between shape of the nasal cavity and to find objective classification for breathing obstruction, a population of 25 cases of healthy nasal cavity and 27 cases with diagnosed nasal airway obstruction (NAO) was examined for correlations between morphological, clinical and CFD parameters. For this purpose a workflow was implemented in Tcl to perform automatic measurements of morphological parameters of nasal cavity surfaces in Amira, which has as output a table with all estimated values. Furthermore, the statistical analysis was designed using Python to find the most probable subset of parameters that are predictors of nasal cavity pathology and consisted of correlation analysis, the selection of the best possible subset of parameters that could be used as predictors of clinically stated pathology of the nasal cavity by a logistic regression classifier. As a result, 10 most promising parameters were identified: mean distance between the two isthmuses, left isthmus contour, area ratio between the two isthmuses, left isthmus height, height ratio between the two isthmuses, left isthmus width, right isthmus width, right isthmus hydraulic diameter, mean distance of septal curvature between the septum enclosing walls of the nasal cavity, velocities volume average by expiration. As it turns out, most parameters refer to the isthmus region. This was to be expected since this region plays an important role in the airflow system of the nasal cavity.
    Language: English
    Type: bachelorthesis , doc-type:bachelorThesis
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  • 17
    Publication Date: 2023-07-17
    Language: English
    Type: article , doc-type:article
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  • 18
    Publication Date: 2023-07-17
    Description: The growing importance of mathematical software in everyday life—in applications such as internet communication, traffic, and artificial intelligence—necessitates advances in software documentation services to raise awareness of existing packages and their usage. Such information helps potential software developers and users make informed choices about packages that could advance their work in modeling, simulation, and analysis. At the same time, software presents novel challenges to information services that require the development of new methods and means of processing. swMATH provides users with an overview of a broad range of mathematical software and extends documentation services for publications related to such software. It acts as a counterpart to the established abstracting and reviewing services for mathematical publications and has nearly 30,000 entries, making it one of the most comprehensive documentation services in mathematics.
    Language: English
    Type: article , doc-type:article
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  • 19
    Publication Date: 2023-07-17
    Description: More and more diseases have been found to be strongly correlated with disturbances in the microbiome constitution, e.g., obesity, diabetes, or some cancer types. Thanks to modern high-throughput omics technologies, it becomes possible to directly analyze human microbiome and its influence on the health status. Microbial communities are monitored over long periods of time and the associations between their members are explored. These relationships can be described by a time-evolving graph. In order to understand responses of the microbial community members to a distinct range of perturbations such as antibiotics exposure or diseases and general dynamical properties, the time-evolving graph of the human microbial communities has to be analyzed. This becomes especially challenging due to dozens of complex interactions among microbes and metastable dynamics. The key to solving this problem is the representation of the time-evolving graphs as fixed-length feature vectors preserving the original dynamics. We propose a method for learning the embedding of the time-evolving graph that is based on the spectral analysis of transfer operators and graph kernels. We demonstrate that our method can capture temporary changes in the time-evolving graph on both synthetic data and real-world data. Our experiments demonstrate the efficacy of the method. Furthermore, we show that our method can be applied to human microbiome data to study dynamic processes.
    Language: English
    Type: article , doc-type:article
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  • 20
    Publication Date: 2023-08-02
    Description: Urban transportation systems are subject to a high level of variation and fluctuation in demand over the day. When this variation and fluctuation are observed in both time and space, it is crucial to develop line plans that are responsive to demand. A multi-period line planning approach that considers a changing demand during the planning horizon is proposed. If such systems are also subject to limitations of resources, a dynamic transfer of resources from one line to another throughout the planning horizon should also be considered. A mathematical modelling framework is developed to solve the line planning problem with a cost-oriented approach considering transfer of resources during a finite length planning horizon of multiple periods. We use real-life public transportation network data for our computational results. We analyze whether or not multi-period solutions outperform single period solutions in terms of feasibility and relevant costs. The importance of demand variation on multi-period solutions is investigated. We evaluate the impact of resource transfer constraints on the effectiveness of solutions. We also study the effect of period lengths along with the problem parameters that are significant for and sensitive to the optimality of solutions.
    Language: English
    Type: article , doc-type:article
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  • 21
    Publication Date: 2023-08-02
    Description: Public transportation networks are typically operated with a periodic timetable. The Periodic Event Scheduling Problem (PESP) is the standard mathematical modelling tool for periodic timetabling. Since PESP can be solved in linear time on trees, it is a natural question to ask whether there are polynomial-time algorithms for input networks of bounded treewidth. We show that deciding the feasibility of a PESP instance is NP-hard even when the treewidth is 2, the branchwidth is 2, or the carvingwidth is 3. Analogous results hold for the optimization of reduced PESP instances, where the feasibility problem is trivial. To complete the picture, we present two pseudo-polynomial-time dynamic programming algorithms solving PESP on input networks with bounded tree- or branchwidth. We further analyze the parameterized complexity of PESP with bounded cyclomatic number, diameter, or vertex cover number. For event-activity networks with a special -- but standard -- structure, we give explicit and sharp bounds on the branchwidth in terms of the maximum degree and the carvingwidth of an underlying line network. Finally, we investigate several parameters on the smallest instance of the benchmarking library PESPlib.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 22
    Publication Date: 2023-08-02
    Description: Conformational dynamics is essential to biomolecular processes. Markov State Models (MSMs) are widely used to elucidate dynamic properties of molecular systems from unbiased Molecular Dynamics (MD). However, the implementation of reweighting schemes for MSMs to analyze biased simulations is still at an early stage of development. Several dynamical reweighing approaches have been proposed, which can be classified as approaches based on (i) Kramers rate theory, (ii) rescaling of the probability density flux, (iii) reweighting by formulating a likelihood function, (iv) path reweighting. We present the state-of-the-art and discuss the methodological differences of these methods, their limitations and recent applications.
    Language: English
    Type: article , doc-type:article
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  • 23
    Publication Date: 2023-08-04
    Description: Phage display biopanning with Illumina next-generation sequencing (NGS) is applied to reveal insights into peptide-based adhesion domains for polypropylene (PP). One biopanning round followed by NGS selects robust PP-binding peptides that are not evident by Sanger sequencing. NGS provides a significant statistical base that enables motif analysis, statistics on positional residue depletion/enrichment, and data analysis to suppress false-positive sequences from amplification bias. The selected sequences are employed as water-based primers for PP?metal adhesion to condition PP surfaces and increase adhesive strength by 100\% relative to nonprimed PP.
    Language: English
    Type: article , doc-type:article
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  • 24
    Publication Date: 2023-08-24
    Language: English
    Type: article , doc-type:article
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  • 25
    Publication Date: 2023-10-02
    Language: English
    Type: article , doc-type:article
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  • 26
    Publication Date: 2023-11-03
    Description: The temporally and spatially resolved tracking of lithium intercalation and electrode degradation processes are crucial for detecting and understanding performance losses during the operation of lithium-batteries. Here, high-throughput X-ray computed tomography has enabled the identification of mechanical degradation processes in a commercial Li/MnO2 primary battery and the indirect tracking of lithium diffusion; furthermore, complementary neutron computed tomography has identified the direct lithium diffusion process and the electrode wetting by the electrolyte. Virtual electrode unrolling techniques provide a deeper view inside the electrode layers and are used to detect minor fluctuations which are difficult to observe using conventional three dimensional rendering tools. Moreover, the ‘unrolling’ provides a platform for correlating multi-modal image data which is expected to find wider application in battery science and engineering to study diverse effects e.g. electrode degradation or lithium diffusion blocking during battery cycling.
    Language: English
    Type: article , doc-type:article
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  • 27
    Publication Date: 2023-11-03
    Description: On average, an approved drug today costs $2-3 billion and takes over ten years to develop1. In part, this is due to expensive and time-consuming wet-lab experiments, poor initial hit compounds, and the high attrition rates in the (pre-)clinical phases. Structure-based virtual screening (SBVS) has the potential to mitigate these problems. With SBVS, the quality of the hits improves with the number of compounds screened2. However, despite the fact that large compound databases exist, the ability to carry out large-scale SBVSs on computer clusters in an accessible, efficient, and flexible manner has remained elusive. Here we designed VirtualFlow, a highly automated and versatile open-source platform with perfect scaling behaviour that is able to prepare and efficiently screen ultra-large ligand libraries of compounds. VirtualFlow is able to use a variety of the most powerful docking programs. Using VirtualFlow, we have prepared the largest and freely available ready-to-dock ligand library available, with over 1.4 billion commercially available molecules. To demonstrate the power of VirtualFlow, we screened over 1 billion compounds and discovered a small molecule inhibitor (iKeap1) that engages KEAP1 with nanomolar affinity (Kd = 114 nM) and disrupts the interaction between KEAP1 and the transcription factor NRF2. We also identified a set of structurally diverse molecules that bind to KEAP1 with submicromolar affinity. This illustrates the potential of VirtualFlow to access vast regions of the chemical space and identify binders with high affinity for target proteins.
    Language: English
    Type: article , doc-type:article
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  • 28
  • 29
    Publication Date: 2023-11-03
    Description: Fast domain propagation of linear constraints has become a crucial component of today's best algorithms and solvers for mixed integer programming and pseudo-boolean optimization to achieve peak solving performance. Irregularities in the form of dynamic algorithmic behaviour, dependency structures, and sparsity patterns in the input data make efficient implementations of domain propagation on GPUs and, more generally, on parallel architectures challenging. This is one of the main reasons why domain propagation in state-of-the-art solvers is single thread only. In this paper, we present a new algorithm for domain propagation which (a) avoids these problems and allows for an efficient implementation on GPUs, and is (b) capable of running propagation rounds entirely on the GPU, without any need for synchronization or communication with the CPU. We present extensive computational results which demonstrate the effectiveness of our approach and show that ample speedups are possible on practically relevant problems: on state-of-the-art GPUs, our geometric mean speed-up for reasonably-large instances is around 10x to 20x and can be as high as 195x on favorably-large instances.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 30
    Publication Date: 2023-11-03
    Description: Structure-based virtual screening approaches have the ability to dramatically reduce the time and costs associated to the discovery of new drug candidates. Studies have shown that the true hit rate of virtual screenings improves with the scale of the screened ligand libraries. Therefore, we have recently developed an open source drug discovery platform (VirtualFlow), which is able to routinely carry out ultra-large virtual screenings. One of the primary challenges of molecular docking is the circumstance when the protein is highly dynamic or when the structure of the protein cannot be captured by a static pose. To accommodate protein dynamics, we report the extension of VirtualFlow to allow the docking of ligands using a grey wolf optimization algorithm using the docking program GWOVina, which substantially improves the quality and efficiency of flexible receptor docking compared to AutoDock Vina. We demonstrate the linear scaling behavior of VirtualFlow utilizing GWOVina up to 128 000 CPUs. The newly supported docking method will be valuable for drug discovery projects in which protein dynamics and flexibility play a significant role.
    Language: English
    Type: article , doc-type:article
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  • 31
    Publication Date: 2023-11-03
    Description: The determination of time of death is one of the central tasks in forensic medicine. A standard method of time of death estimation elies on matching temperature measurements of the corpse with a post-mortem cooling model. In addition to widely used empirical post-mortem models, modelling based on a precise mathematical simulation of the cooling process have been gaining popularity. The simulation based cooling models and the resulting time of death estimates dependon a large variety of parameters. These include hermal properties for different body tissue types, environmental conditions such as temperature and air flow, and the presence of clothing and coverings. In this thesis we focus on a specific arameter - the contact between corpse and underground - and investigate its influence on the time of death estimation. Resulting we aim to answer the question whether it is necessary to consider contact mechanics in the underlying mathematical cooling model.
    Language: English
    Type: masterthesis , doc-type:masterThesis
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  • 32
    Publication Date: 2023-11-03
    Description: Though gait asymmetry is used as a metric of functional recovery in clinical rehabilitation, there is no consensus on an ideal method for its evaluation. Various methods have been proposed but are limited in scope, as they can often use only positive signals or discrete values extracted from time-scale data as input. By defining five symmetry axioms, a framework for benchmarking existing methods was established and a new method was described here for the first time: the weighted universal symmetry index (wUSI), which overcomes limitations of other methods. Both existing methods and the wUSI were mathematically compared to each other and in respect to their ability to fulfill the proposed symmetry axioms. Eligible methods that fulfilled these axioms were then applied using both discrete and continuous approaches to ground reaction force (GRF) data collected from healthy gait, both with and without artificially induced asymmetry using a single instrumented elbow crutch. The wUSI with a continuous approach was the only symmetry method capable of determining GRF asymmetries in different walking conditions in all three planes of motion. When used with a continuous approach, the wUSI method was able to detect asymmetries while avoiding artificial inflation, a common problem reported in other methods. In conclusion, the wUSI is proposed as a universal method to quantify three-dimensional GRF asymmetries, which may also be expanded to other biomechanical signals.
    Language: English
    Type: article , doc-type:article
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  • 33
    Publication Date: 2023-11-03
    Description: In state-of-the-art mixed-integer programming solvers, a large array of reduction techniques are applied to simplify the problem and strengthen the model formulation before starting the actual branch-and-cut phase. Despite their mathematical simplicity, these methods can have significant impact on the solvability of a given problem. However, a crucial property for employing presolve techniques successfully is their speed. Hence, most methods inspect constraints or variables individually in order to guarantee linear complexity. In this paper, we present new hashing-based pairing mechanisms that help to overcome known performance limitations of more powerful presolve techniques that consider pairs of rows or columns. Additionally, we develop an enhancement to one of these presolve techniques by exploiting the presence of set-packing structures on binary variables in order to strengthen the resulting reductions without increasing runtime. We analyze the impact of these methods on the MIPLIB 2017 benchmark set based on an implementation in the MIP solver SCIP.
    Language: English
    Type: article , doc-type:article
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  • 34
    Publication Date: 2023-11-03
    Description: In this paper, we introduce the Maximum Diversity Assortment Selection Problem (MADASS), which is a generalization of the 2-dimensional Cutting Stock Problem (2CSP). Given a set of rectangles and a rectangular container, the goal of 2CSP is to determine a subset of rectangles that can be placed in the container without overlapping, i.e., a feasible assortment, such that a maximum area is covered. In MADASS, we need to determine a set of feasible assortments, each of them covering a certain minimum threshold of the container, such that the diversity among them is maximized. Thereby, diversity is defined as minimum or average normalized Hamming-Distance of all assortment pairs. The MADASS Problem was used in the 11th AIMMS-MOPTA Competition in 2019. The methods we describe in this article and the computational results won the contest. In the following, we give a definition of the problem, introduce a mathematical model and solution approaches, determine upper bounds on the diversity, and conclude with computational experiments conducted on test instances derived from the 2CSP literature.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 35
    Publication Date: 2023-11-03
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 36
    Publication Date: 2023-11-06
    Language: English
    Type: article , doc-type:article
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  • 37
    Publication Date: 2023-11-06
    Language: English
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  • 38
    Publication Date: 2023-11-06
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 39
    Publication Date: 2023-11-06
    Language: English
    Type: book , doc-type:book
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  • 40
    Publication Date: 2023-11-06
    Language: English
    Type: article , doc-type:article
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  • 41
    Publication Date: 2023-11-06
    Description: We present visual methods for the analysis and comparison of the results of curved fibre reconstruction algorithms, i.e., of algorithms extracting characteristics of curved fibres from X-ray computed tomography scans. In this work, we extend previous methods for the analysis and comparison of results of different fibre reconstruction algorithms or parametrisations to the analysis of curved fibres. We propose fibre dissimilarity measures for such curved fibres and apply these to compare multiple results to a specified reference. We further propose visualisation methods to analyse differences between multiple results quantitatively and qualitatively. In two case studies, we show that the presented methods provide valuable insights for advancing and parametrising fibre reconstruction algorithms, and support in improving their results in characterising curved fibres.
    Language: English
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  • 42
    Publication Date: 2023-11-06
    Language: English
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  • 43
    Publication Date: 2024-01-12
    Language: English
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  • 44
    Publication Date: 2024-01-12
    Description: Two essential ingredients of modern mixed-integer programming (MIP) solvers are diving heuristics that simulate a partial depth-first search in a branch-and-bound search tree and conflict analysis of infeasible subproblems to learn valid constraints. So far, these techniques have mostly been studied independently: primal heuristics under the aspect of finding high-quality feasible solutions early during the solving process and conflict analysis for fathoming nodes of the search tree and improving the dual bound. Here, we combine both concepts in two different ways. First, we develop a diving heuristic that targets the generation of valid conflict constraints from the Farkas dual. We show that in the primal this is equivalent to the optimistic strategy of diving towards the best bound with respect to the objective function. Secondly, we use information derived from conflict analysis to enhance the search of a diving heuristic akin to classical coefficient diving. The computational performance of both methods is evaluated using an implementation in the source-open MIP solver SCIP. Experiments are carried out on publicly available test sets including Miplib 2010 and Cor@l.
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  • 45
    Publication Date: 2024-01-12
    Language: English
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  • 46
    Publication Date: 2024-01-12
    Description: Conflict learning plays an important role in solving mixed integer programs (MIPs) and is implemented in most major MIP solvers. A major step for MIP conflict learning is to aggregate the LP relaxation of an infeasible subproblem to a single globally valid constraint, the dual proof, that proves infeasibility within the local bounds. Among others, one way of learning is to add these constraints to the problem formulation for the remainder of the search. We suggest to not restrict this procedure to infeasible subproblems, but to also use global proof constraints from subproblems that are not (yet) infeasible, but can be expected to be pruned soon. As a special case, we also consider learning from integer feasible LP solutions. First experiments of this conflict-free learning strategy show promising results on the MIPLIB2017 benchmark set.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 47
    Publication Date: 2024-01-12
    Description: The SCIP Optimization Suite provides a collection of software packages for mathematical optimization centered around the constraint integer programming frame- work SCIP. This paper discusses enhancements and extensions contained in version 7.0 of the SCIP Optimization Suite. The new version features the parallel presolving library PaPILO as a new addition to the suite. PaPILO 1.0 simplifies mixed-integer linear op- timization problems and can be used stand-alone or integrated into SCIP via a presolver plugin. SCIP 7.0 provides additional support for decomposition algorithms. Besides im- provements in the Benders’ decomposition solver of SCIP, user-defined decomposition structures can be read, which are used by the automated Benders’ decomposition solver and two primal heuristics. Additionally, SCIP 7.0 comes with a tree size estimation that is used to predict the completion of the overall solving process and potentially trigger restarts. Moreover, substantial performance improvements of the MIP core were achieved by new developments in presolving, primal heuristics, branching rules, conflict analysis, and symmetry handling. Last, not least, the report presents updates to other components and extensions of the SCIP Optimization Suite, in particular, the LP solver SoPlex and the mixed-integer semidefinite programming solver SCIP-SDP.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 48
    Publication Date: 2024-01-12
    Description: The generalization of MIP techniques to deal with nonlinear, potentially non-convex, constraints have been a fruitful direction of research for computational MINLP in the last decade. In this paper, we follow that path in order to extend another essential subroutine of modern MIP solvers towards the case of nonlinear optimization: the analysis of infeasible subproblems for learning additional valid constraints. To this end, we derive two different strategies, geared towards two different solution approaches. These are using local dual proofs of infeasibility for LP-based branch-and-bound and the creation of nonlinear dual proofs for NLP-based branch-and-bound, respectively. We discuss implementation details of both approaches and present an extensive computational study, showing that both techniques can significantly enhance performance when solving MINLPs to global optimality.
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  • 49
    Publication Date: 2024-01-12
    Description: We propose a hybrid discrete-continuous algorithm for flight planning in free flight airspaces. In a first step, our DisCOptER method discrete-continuous optimization for enhanced resolution) computes a globally optimal approximate flight path on a discretization of the problem using the A* method. This route initializes a Newton method that converges rapidly to the smooth optimum in a second step. The correctness, accuracy, and complexity of the method are goverened by the choice of the crossover point that determines the coarseness of the discretization. We analyze the optimal choice of the crossover point and demonstrate the asymtotic superority of DisCOptER over a purely discrete approach.
    Language: English
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  • 50
    Publication Date: 2024-01-12
    Description: We propose a hybrid discrete-continuous algorithm for flight planning in free flight airspaces. In a first step, our DisCOptER method discrete-continuous optimization for enhanced resolution) computes a globally optimal approximate flight path on a discretization of the problem using the A* method. This route initializes a Newton method that converges rapidly to the smooth optimum in a second step. The correctness, accuracy, and complexity of the method are goverened by the choice of the crossover point that determines the coarseness of the discretization. We analyze the optimal choice of the crossover point and demonstrate the asymtotic superority of DisCOptER over a purely discrete approach.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 51
    Publication Date: 2024-01-12
    Description: Due to the increase in accessibility and robustness of sequencing technology, single cell RNA-seq (scRNA-seq) data has become abundant. The technology has made significant contributions to discovering novel phenotypes and heterogeneities of cells. Recently, there has been a push for using single-- or multiple scRNA-seq snapshots to infer the underlying gene regulatory networks (GRNs) steering the cells' biological functions. To date, this aspiration remains unrealised. In this paper, we took a bottom-up approach and curated a stochastic two gene interaction model capturing the dynamics of a complete system of genes, mRNAs, and proteins. In the model, the regulation was placed upstream from the mRNA on the gene level. We then inferred the underlying regulatory interactions from only the observation of the mRNA population through~time. We could detect signatures of the regulation by combining information of the mean, covariance, and the skewness of the mRNA counts through time. We also saw that reordering the observations using pseudo-time did not conserve the covariance and skewness of the true time course. The underlying GRN could be captured consistently when we fitted the moments up to degree three; however, this required a computationally expensive non-linear least squares minimisation solver. There are still major numerical challenges to overcome for inference of GRNs from scRNA-seq data. These challenges entail finding informative summary statistics of the data which capture the critical regulatory information. Furthermore, the statistics have to evolve linearly or piece-wise linearly through time to achieve computational feasibility and scalability.
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  • 52
    Publication Date: 2023-12-20
    Language: English
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  • 53
    Publication Date: 2023-12-20
    Language: English
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  • 54
    Publication Date: 2024-02-09
    Description: Molecular simulations of ligand–receptor interactions are a computational challenge, especially when their association- (‘on’-rate) and dissociation- (‘off’-rate) mechanisms are working on vastly differing timescales. One way of tackling this multiscale problem is to compute the free-energy landscapes, where molecular dynamics (MD) trajectories are used to only produce certain statistical ensembles. The approach allows for deriving the transition rates between energy states as a function of the height of the activation-energy barriers. In this article, we derive the association rates of the opioids fentanyl and N-(3-fluoro-1-phenethylpiperidin-4-yl)-N-phenyl propionamide (NFEPP) in a μ-opioid receptor by combining the free-energy landscape approach with the square-root-approximation method (SQRA), which is a particularly robust version of Markov modelling. The novelty of this work is that we derive the association rates as a function of the pH level using only an ensemble of MD simulations. We also verify our MD-derived insights by reproducing the in vitro study performed by the Stein Lab.
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  • 55
    Publication Date: 2024-02-09
    Description: The problem of determining the rate of rare events in dynamical systems is quite well-known but still difficult to solve. Recent attempts to overcome this problem exploit the fact that dynamic systems can be represented by a linear operator, such as the Koopman operator. Mathematically, the rare event problem comes down to the difficulty in finding invariant subspaces of these Koopman operators K. In this article, we describe a method to learn basis functions of invariant subspaces using an artificial neural Network.
    Language: English
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  • 56
    Publication Date: 2024-02-09
    Description: Molecular simulations of ligand-receptor interactions are a computational challenge, especially when their association- (``on''-rate) and dissociation- (``off''-rate) mechanisms are working on vastly differing timescales. In addition, the timescale of the simulations themselves is, in practice, orders of magnitudes smaller than that of the mechanisms; which further adds to the complexity of observing these mechanisms, and of drawing meaningful and significant biological insights from the simulation. One way of tackling this multiscale problem is to compute the free-energy landscapes, where molecular dynamics (MD) trajectories are used to only produce certain statistical ensembles. The approach allows for deriving the transition rates between energy states as a function of the height of the activation-energy barriers. In this article, we derive the association rates of the opioids fentanyl and N-(3-fluoro-1-phenethylpiperidin-4-yl)- N-phenyl propionamide (NFEPP) in a $\mu$-opioid receptor by combining the free-energy landscape approach with the square-root-approximation method (SQRA), which is a particularly robust version of Markov modelling. The novelty of this work is that we derive the association rates as a function of the pH level using only an ensemble of MD simulations. We also verify our MD-derived insights by reproducing the in vitro study performed by the Stein Lab, who investigated the influence of pH on the inhibitory constant of fentanyl and NFEPP (Spahn et al. 2017). MD simulations are far more accessible and cost-effective than in vitro and in vivo studies. Especially in the context of the current opioid crisis, MD simulations can aid in unravelling molecular functionality and assist in clinical decision-making; the approaches presented in this paper are a pertinent step forward in this direction.
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  • 57
    Publication Date: 2024-03-18
    Language: English
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  • 58
    Publication Date: 2024-04-26
    Description: Growing demand, distributed generation, such as renewable energy sources (RES), and the increasing role of storage systems to mitigate the volatility of RES on a medium voltage level, push existing distribution grids to their limits. Therefore, necessary network expansion needs to be evaluated to guarantee a safe and reliable electricity supply in the future taking these challenges into account. This problem is formulated as an optimal power flow (OPF) problem which combines network expansion, volatile generation and storage systems, minimizing network expansion and generation costs. As storage systems introduce a temporal coupling into the system, a multiperiod OPF problem is needed and analysed in this thesis. To reduce complexity, the network expansion problem is represented in a continuous nonlinear programming formulation by using fundamental properties of electrical engeneering. This formulation is validated succesfully against a common mixed integer programming approach on a 30 and 57 bus network with respect to solution and computing time. As the OPF problem is, in general, a nonconvex, nonlinear problem and, thus, hard to solve, convex relaxations of the power flow equations have gained increasing interest. Sufficient conditions are represented which guarantee exactness of a second-order cone (SOC) relaxation of an operational OPF in radial networks. In this thesis, these conditions are enhanced for the network expansion planning problem. Additionally, nonconvexities introduced by the choice of network expansion variables are relaxed by using McCormick envelopes. These relaxations are then applied on the multiperiod OPF and compared to the original problem on a 30 and a 57 bus network. In particular, the computational time is decreased by an order up to 10^2 by the SOC relaxation while it provides either an exact solution or a sufficient lower bound on the original problem. Finally, a sensitivity study is performed on weights of network expansion costs showing strong dependency of both the solution of performed expansion and solution time on the chosen weights.
    Language: English
    Type: masterthesis , doc-type:masterThesis
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  • 59
    Publication Date: 2024-04-26
    Description: Demand Side Management (DSM) is usually considered as a process of energy consumption shifting from peak hours to off-peak times. DSM does not always reduce total energy consumption, but it helps to meet energy demand and supply. For example, it balances variable generation from renewables (such as solar and wind) when energy demand differs from renewable generation.
    Language: English
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  • 60
    Publication Date: 2024-04-26
    Description: Natural gas is considered by many to be the most important energy source for the future. The objectives of energy commodities strategic problems can be mainly related to natural gas and deal with the definition of the “optimal” gas pipelines design which includes a number of related sub problems such as: Gas stations (compression) location and Gas storage locations, as well as compression station design and optimal operation.
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  • 61
    Publication Date: 2024-04-26
    Description: To attain the highest performance of energy supply systems, it is necessary to determine design specifications optimally in consideration of operational strategies corresponding to seasonal and hourly variations in energy demands. A hierarchical mixed-integer linear programming method has been proposed to solve such an optimal design problem efficiently. In this paper, a method of reducing model by clustering periods with the k-medoids method is applied to the relaxed optimal design problem at the upper level. Through a case study, it is clarified how the proposed method is effective to enhance the computation efficiency in a large scale optimal design problem.
    Language: Japanese
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  • 62
    Publication Date: 2024-04-26
    Description: To attain the highest performance of energy supply systems, it is necessary to determine design specifications optimally in consideration of operational strategies corresponding to seasonal and hourly variations in energy demands. Mixed-integer linear programming (MILP) methods have been applied widely to such optimal design problems. A hierarchical MILP method has been proposed to solve the problems very efficiently. In addition, by utilizing features of the hierarchical MILP method, a method of reducing model by clustering periods based on the optimal operational strategies of equipment has been proposed to search design solution candidates efficiently in the relaxed optimal design problem at the upper level. In this paper, these methods are applied to the multiobjective optimal design of a cogeneration system by considering the annual total cost and primary energy consumption as the objective functions to be minimized. Through a case study, it turns out that the model reduction by the operation-based time-period clustering is effective in terms of the computation efficiency when importance is given to the first objective function, while it is not when importance is given to the second objective function.
    Language: Japanese
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  • 63
    Publication Date: 2024-04-26
    Description: A robust optimal design method of energy supply systems under uncertain energy demands has been proposed using a mixed-integer linear model for constituent equipment. However, this method takes a long computation time, and thus it can be applied only to small-scale problems. In this paper, a hierarchical optimization method is applied to two types of optimization problems for evaluating robustness to solve them efficiently. In a case study, the proposed method is applied to a cogeneration system with a complex configuration, and the validity and effectiveness of the method are ascertained.
    Language: Japanese
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  • 64
    Publication Date: 2024-04-26
    Description: A robust optimal design method of energy supply systems under uncertain energy demands has been proposed using a mixed- integer linear model for constituent equipment. A robust optimal design problem has been formulated as a three-level min-max- min optimization one by expressing uncertain energy demands by intervals, evaluating the robustness in a performance criterion based on the minimax regret criterion, and considering hierarchical relationships among design variables, uncertain energy demands, and operation variables. Since this problem must be solved by a special algorithm and is too difficult to solve even using a commercial solver, a hierarchical optimization approach has been applied to solve the problem but its application is limited only to small scale toy problems. In this paper, some strategies are introduced into the hierarchical optimization approach to enhance the computation efficiency for the purpose of applying the approach to large scale practical problems. In a case study, the proposed approach is applied to the robust optimal design of a cogeneration system with a complex configuration, and the validity and effectiveness of the method are ascertained.
    Language: Japanese
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  • 65
    Publication Date: 2024-06-11
    Description: Dieses Dokument legt Parameter und Formate für die Übertragung sprachbasierter Daten zwischen verschiedenen KI-Ökosystemen fest.
    Language: German
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  • 66
    Publication Date: 2014-02-26
    Description: In this paper we consider the multiple knapsack problem which is defined as follows: given a set $N$ of items with weights $f_i$, $i \in N$, a set $M$ of knapsacks with capacities $F_k$, $k \in M$, and a profit function $c_{ik}, i \in N, k \in M$; find an assignment of a subset of the set of items to the set of knapsacks that yields maximum profit (or minimum cost). With every instance of this problem we associate a polyhedron whose vertices are in one to one correspondence to the feasible solutions of the instance. This polytope is the subject of our investigations. In particular, we present several new classes of inequalities and work out necessary and sufficient conditions under which the corresponding inequality defines a facet. Some of these conditions involve only properties of certain knapsack constraints, and hence, apply to the generalized assignment polytope as well. The results presented here serve as the theoretical basis for solving practical problems. The algorithmic side of our study, i.e., separation algorithms, implementation details and computational experience with a branch and cut algorithm are discussed in the companion paper SC 93-07.
    Keywords: ddc:000
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  • 67
    Publication Date: 2014-02-26
    Description: The Lanczos iteration for symmetric indefinite linear systems seems to be well--known for quite a while. However, in order to modify it with the aim of improved performance, the present paper studies certain aspects in terms of an adjoint scalar three--term recurrence. Thus, at least a different view is opened. Moreover, an alternative $3n$--implementation in terms of the Euclidean orthogonal basis has been found that easily permits generalizations. The study is understood as a start--off for further numerical investigations and experiments.
    Keywords: ddc:000
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  • 68
    Publication Date: 2020-10-02
    Description: We consider the discretization of obstacle problems for second order elliptic differential operators in three space dimensions by piecewise linear finite elements. Linearizing the discrete problems by suitable active set strategies, the resulting linear sub--problems are solved iteratively by preconditioned cg--iterations. We propose a variant of the BPX preconditioner and prove an $O(j)$ estimate for the resulting condition number. To allow for local mesh refinement we derive semi--local and local a posteriori error estimates. The theoretical results are illustrated by numerical computations.
    Keywords: ddc:000
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  • 69
    Publication Date: 2014-02-26
    Description: \def\KPA{\hbox{\rm KPA}}\def\A{{\rm A}}\def\KPW{\hbox{\rm KPW}}\def\W{{\rm W}}\def\B{{\rm B}} \def\D{{\rm D}} Recently M.~M.~Kapranov [Kap] defined a poset $\KPA_{n-1}$, called the {\it permuto-associahedron}, which is a hybrid between the face poset of the permutahedron and the associahedron. Its faces correspond to the partially parenthesized, ordered, partitions of the set $\{1,2,\ldots,n\}$, with a natural partial order. Kapranov showed that $\KPA_{n-1}$ is the face poset of a CW-ball, and explored its connection with a category-theoretic result of MacLane, Drinfeld's work on the Knizhnik-Zamolodchikov equations, and a certain moduli space of curves. He also asked the question of whether this CW-ball can be realized as a convex polytope. We show that this permuto-associahedron corresponds to the type $\A_{n-1}$ in a family of convex polytopes $\KPW$ associated to each of the classical Coxeter groups, $\W = \A_{n-1}, \B_n, \D_n$. The embedding of these polytopes relies on the secondary polytope construction of the associahedron due to Gel'fand, Kapranov, and Zelevinsky. Our proofs yield integral coordinates, with all vertices on a sphere, and include a complete description of the facet-defining inequalities. Also we show that for each $\W$, the dual polytope $\KPW^*$ is a refinement (as a CW-complex) of the Coxeter complex associated to $\W$, and a coarsening of the barycentric subdivision of the Coxeter complex. In the case $\W=\A_{n-1}$, this gives an elementary proof of Kapranov's original sphericity result.
    Keywords: ddc:000
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  • 70
    Publication Date: 2020-11-13
    Description: In this paper we describe and discuss a problem that arises in the (global) design of a main frame computer. The task is to assign certain functional units to a given number of so called multi chip modules or printed circuit boards taking into account many technical constraints and minimizing a complex objective function. We describe the real world problem. A thorough mathematical modelling of all aspects of this problem results in a rather complicated integer program that seems to be hopelessly difficult -- at least for the present state of integer programming technology. We introduce several relaxations of the general model, which are also $NP$-hard, but seem to be more easily accessible. The mathematical relations between the relaxations and the exact formulation of the problem are discussed as well.
    Keywords: ddc:000
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  • 71
    Publication Date: 2014-02-26
    Description: Cascadic conjugate gradient methods for the numerical solution of elliptic partial differential equations consists of Galerkin finite element methods as outer iteration and (possibly preconditioned) conjugate gradient methods as inner iteration. Both iterations are known to minimize the energy norm of the arising iterations errors. A simple but efficient strategy to control the discretization errors versus the PCG iteration errors in terms of energy error norms is derived and worked out in algorithmic detail. In a unified setting, the relative merits of different preconditioners versus the case of no preconditioning is compared. Surprisingly, it appears that the cascadic conjugate gradient method without any preconditioning is not only simplest but also fastest. The numerical results seem to indicate that the cascade principle in itself already realizes some kind of preconditioning. A theoretical explanation of these observations will be given in Part II of this paper.
    Keywords: ddc:000
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  • 72
    Publication Date: 2014-02-26
    Description: This paper throws light on the connection between the optimal condition number estimate for the BPX method and constructive approximation theory. We provide a machinery, which allows to understand the optimality as a consequence of an approximation property and an inverse inequality in $H^{1+\epsilon}$, $\epsilon 〉 0$. This machinery constructs so-called {\em approximation spaces}, which characterize a certain rate of approximation by finite elements and relates them with interpolation spaces, which characterize a certain smoothness.
    Keywords: ddc:000
    Language: English
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  • 73
    Publication Date: 2020-08-05
    Description: "`Telebus"' ist der soziale Behindertenfahrdienst im Land Berlin. Das Telebus-Forschungsprojekt des Konrad-Zuse-Zentrums für Informationstechnik (ZIB) hat das Ziel, den Fahrdienst (insbesondere die Disposition der Telebusse) zu verbessern, d.h. kundenfreundlicher zu gestalten und gleichzeitig billiger zu machen. In diesem Bericht werden die bisherigen Ergebnisse dargestellt und weitere Möglichkeiten zur Verbesserung des Service und zur Reduzierung der Kosten skizziert. \originalTeX
    Keywords: ddc:000
    Language: German
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  • 74
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    Publication Date: 2014-02-26
    Description: These lecture notes have several aims: \begin{itemize} \item to give an introduction to some basic facts about convex polytopes, with an emphasis on the basic methods that yield them (Fourier-Motzkin elimination, Schlegel diagrams, shellability, Gale transforms and oriented matroids), \item to discuss some important examples and elegant constructions (cyclic and neighborly polytopes, zonotopes, Minkowski sums, permutahedra and associahedra, fiber polytopes, the Lawrence construction) \item and to illustrate why polytope theory is exciting, with highlights like Kalai's new diameter bounds, the construction of non-rational polytopes, the Bohne-Dress tiling theorem, shellability and the upper bound theorem, .... \end{itemize} For several of these topics the decisive break-through is very recent, which suggests that there is much more discovered.
    Keywords: ddc:000
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  • 75
    Publication Date: 2020-03-11
    Description: GRAZIL ist ein interaktives Programmpaket zur grafischen Darstellung von zwei-dimensionalen Kurvenverläufen. Dem Benutzer stehen zahlreiche Kommandos und ein grafisches User-Interface zum Gestalten des Layouts der Zeichnung zur Verfügung. Die Eingabedaten müssen dem GRAZIL-Eingabe-Format genügen. Somit wird eine hohe Flexibilität und eine gro\"se Bandbreite der Einsatzmöglichkeiten erreicht. GRAZIL wurde mit der grafischen Grundsoftware GKS entwickelt. Dadurch kann ein breites Rechner- und Ausgabegerätespektrum genutzt werden.
    Keywords: ddc:000
    Language: German
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  • 76
    Publication Date: 2019-05-10
    Description: The KASKADE toolbox defines an interface to a set of C subroutines which can be used to implement adaptive multilevel Finite Element Methods solving systems of elliptic equations in two and three space dimensions. The manual contains the description of the data structures and subroutines. The main modules of the toolbox are a runtime environment, triangulation and node handling, assembling, direct and iterative solvers for the linear systems, error estimators, refinement strategies, and graphic utilities. Additionally, we included appendices on the basic command language interface, on file formats, and on the definition of the partial differential equations which can be solved. The software is available on the ZIB ftp--server {\tt elib} in the directory {\tt pub/kaskade}. TR 93--5 supersedes TR 89--4 and TR 89--05.
    Keywords: ddc:000
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  • 77
    Publication Date: 2020-10-02
    Description: In this paper various algorithms for rendering gaseous phenomena are reviewed. In computer graphics such algorithms are used to model natural scenes containing clouds, fog, flames and so on. On the other hand it has become an important technique in scientific visualization to display three dimensional scalar datasets as cloudy objects. Our emphasis is on this latter subject of so-called {\em direct volume rendering}. All algorithms will be discussed within the framework of linear transport theory. The equation of transfer is derived. This equation is suitable to describe the radiation field in a participating medium where absorption, emission, and scattering of light can occur. Almost all volume rendering algorithms can be shown to solve special cases of the equation of transfer. Related problems like the mapping from data values to model parameters or possible parallelization strategies will be discussed as well.
    Keywords: ddc:000
    Language: English
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  • 78
    Publication Date: 2014-02-26
    Description: This report describes the new object oriented implementation of extrapolation codes {\sc Eulex, Eulsim, Difex} for ordinary differential equations. The resulting C++ class library provides a simple and flexible interface to these methods and incorporates advanced features like continuous output and order-stepsize freezing. The interface of the ODE classes allows in particular a user-defined solver for the linear systems occuring in the linearly implicit discretization scheme. The library also provides some classes for numerical objects such as vectors and (full) matrices. Due to the underlying data-view concept it is possible to access substructures without copying. In addition, we included several utility classes such as a timer and a minimal command language that may be useful in other contexts, too.
    Keywords: ddc:000
    Language: English
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  • 79
    Publication Date: 2014-02-26
    Description: Aus dem Inhalt: Vorwort; Leonhard Euler - aus der Zeit seines Wirkens in Berlin; Introductory Remarks.
    Keywords: ddc:000
    Language: German
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  • 80
    Publication Date: 2014-02-26
    Description: The problem of nonlocal correlation and symmetry in space is of great importance in physical phenomena like the \underline{Einstein-Poloski-Rosen-Paradox} and others. It is shown that in Cellular Automata (Rechnender Raum) the structure of the space offers solutions for such problems.
    Keywords: ddc:000
    Language: English
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  • 81
    Publication Date: 2014-02-26
    Description: A software package for the adaptive solution of time--dependent reaction--diffusion systems and linear elliptic systems in one space dimension is presented. The used algorithm is based on fundamental arguments in J.~Lang, A.~Walter: {\it A Finite Element Method Adaptive in Space and Time for Nonlinear Reaction--Diffusion Systems.} IMPACT of Computing in Science and Engineering, 4, p.~269--314 (1992). Here, only brief outlines of the algorithm are given. This software package is based on the KASKADE toolbox B.~Erdmann, J.~Lang, R.~Roitzsch: {\it KASKADE -- Manual.} To appear as Technical Report TR 93--5, Konrad--Zuse--Zentrum (ZIB) (1993).
    Keywords: ddc:000
    Language: English
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  • 82
    Publication Date: 2014-02-27
    Description: A new approach to inexact Gauss Newton methods for the solution of underdetermined nonlinear problems is presented. It is based on a convergence theorem being invariant under affine transformations of the domain and results in an easily implementable accuracy matching strategy for the arising linear subproblems which guarantees the quadratic convergence. Thanks to the weak assumptions on the given nonlinear problem, the results provide a general framework for multilevel Newton and continuation methods. As an example, a new multilevel Newton h-p collocation method for boundary value problems of ordinary differential equations is developed. It combines the inexact Newton method with a linear collocation solver using adaptive refinement and variable orders. The performance of the resulting C++ class library {\sc Cocon} is demonstrated by some numerical examples including singular perturbed problems. In addition, the new method is applied to a realistic railway bogie model in which a branch of periodic solutions emanates from a branch of fixed points at a Hopf bifurcation.
    Keywords: ddc:000
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 83
    Publication Date: 2014-02-27
    Description: A new method for the numerical solution of highly nonlinear, coupled systems of parabolic differential equations in one space dimension is presented. The approach is based on a classical method of lines treatment. Time discretization is done by means of the semi--implicit Euler discretization. Space discretization is done with finite differences on non--uniform grids. Both basic discretizations are coupled with extrapolation techniques. With respect to time the extrapolation is of variable order whereas just one extrapolation step is done in space. Based on local error estimates for both, the time and the space discretization error, the accuracy of the numerical approximation is controlled and the discretization stepsizes are adapted automatically and simultaneously. Besides the local adaptation of the space grids after each integration step (static regridding), the grid may even move within each integration step (dynamic regridding). Thus, the whole algorithm has a high degree of adaptivity. Due to this fact, challenging problems from applications can be solved in an efficient and robust way.
    Keywords: ddc:000
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 84
    Publication Date: 2020-08-05
    Language: English
    Type: article , doc-type:article
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  • 85
    Publication Date: 2020-08-05
    Language: English
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  • 86
    Publication Date: 2020-08-05
    Language: English
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  • 87
    Publication Date: 2020-08-05
    Language: English
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  • 88
    Publication Date: 2020-11-16
    Language: English
    Type: book , doc-type:book
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  • 89
    Publication Date: 2014-02-26
    Description: We present an algorithm that is able to confirm projective incidence statements by carrying out calculations in the ring of all formal determinants (brackets) of a configuration. We will describe an implementation of this power and present a series of examples treated by the prover, including {\it Pappos' and Desargues' Theorems,} the {\it Sixteen Point Theorem, Saam's Theorem, }the {\it Bundle Condition,} the uniqueness of a harmonic Point and {\it Pascal's Theorem.}
    Keywords: ddc:000
    Language: English
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  • 90
    Publication Date: 2020-12-14
    Description: We consider the important practical and theoretical problem of designing a low-cost communications network which can survive failures of certain network components. Our initial interest in this area was motivated by the need to design certain ``two-connected" survivable topologies for fiber optic communication networks of interest to the regional telephone companies. In this paper, we describe some polyhedral results for network design problems with higher connectivity requirements. We also report on some preliminary computational results for a cutting plane algorithm for various real-world and random problems with high connectivity requirements which shows promise for providing good solutions to these difficult problems. \def\NP{$\cal NP$}
    Keywords: ddc:000
    Language: English
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  • 91
    Publication Date: 2014-02-26
    Description: The subject of this study is a multilevel Finite Element Method based on an error estimator and step by step grid refinement as an universal tool for solving time--independent Schrödinger--eigenvalue problems. Numerical results for standard problems appearing in vibrational motion and molecular electronic structure calculations are given and discussed.
    Keywords: ddc:000
    Language: English
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  • 92
    Publication Date: 2014-02-26
    Description: In two-parameter systems with symmetry two steady state bifurcation points of different symmetry types coalesce generically within one point. Under certain group theoretic conditions involving the action of the symmetry group on the kernels, we show that secondary Hopf bifurcation is borne by the mode interaction. We explain this phenomenon by using linear representation theory. For motivation an example with $D_3$-symmetry is investigated where the main properties causing the Hopf bifurcation are summarized.
    Keywords: ddc:000
    Language: English
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  • 93
    Publication Date: 2021-03-19
    Description: Adaptive numerical methods using the $h$-$p$-version of finite elements require special kinds of shape functions. Desirable properties of them are symmetry, hierarchy and simple coupling. In a first step it is demonstrated that for standard polynomial vector spaces not all of these features can be obtained simultaneously. However, this is possible if these spaces are extended. Thus a new class of polynomial shape functions is derived, which is well-suited for the $p$- and $h$-$p$-version of finite elements on unstructured simplices. The construction is completed by minimizing the condition numbers of the arising finite element matrices. The new shape functions are compared with standard functions widely used in the literature.
    Keywords: ddc:000
    Language: English
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  • 94
    Publication Date: 2019-05-10
    Description: {\def\enorm {\mathop{\mbox{\boldmath{$|\!|$}}}\nolimits} Let $u \in H$ be the exact solution of a given self--adjoint elliptic boundary value problem, which is approximated by some $\tilde{u} \in {\cal S}$, $\cal S$ being a suitable finite element space. Efficient and reliable a posteriori estimates of the error $\enorm u - \tilde{u}\enorm $, measuring the (local) quality of $\tilde{u}$, play a crucial role in termination criteria and in the adaptive refinement of the underlying mesh. A well--known class of error estimates can be derived systematically by localizing the discretized defect problem using domain decomposition techniques. In the present paper, we provide a guideline for the theoretical analysis of such error estimates. We further clarify the relation to other concepts. Our analysis leads to new error estimates, which are specially suited to three space dimensions. The theoretical results are illustrated by numerical computations.}
    Keywords: ddc:000
    Language: English
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  • 95
    Publication Date: 2014-02-26
    Description: The strategy for solving nonlinear equation systems automatically in the computer algebra system REDUCE is described. Kernel of the solver is a factoring Buchberger algorithm. Pre -- and postprocessors enable the use of the Gröbner techniques in a black box manner. In addition to polynomials equations with surds, trigonometric functions and separable transcendental functions are covered.
    Keywords: ddc:000
    Language: English
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  • 96
    Publication Date: 2014-02-26
    Description: In diesem Aufsatz geben wir einen Bericht über den Stand der elektronischen Fachinformation in der Mathematik in Deutschland. Wir sehen diesen Bereich nicht als ein organisatorisch isoliertes Unterfangen, sondern eingebettet in weltweite Bestrebungen und Entwicklungen in der Informationstechnik, im wissenschaftlichen Publikationswesen und natürlich auch in der Mathematik selber. Unser Artikel endet mit einigen weitreichenden (und einigen Lesern möglicherweise spektakulär erscheinenden) Vorschlägen, die sowohl die Informationsanbieter (wie die Fachinformationszentren und Verlage), die öffentlichen Geldgeber als auch die mathematischen Organisationen (wie z.~B.~ die DMV und die mathematischen Fachbereiche) betreffen. Um den gegenwärtigen Zustand der elektronischen Fachinformation und unsere Gedanken zu diesem Thema adäquat beschreiben zu können, präsentieren wir eine breit angelegte Situationsanalyse. Wir stellen den gegenwärtigen Stand der technologischen Entwicklung im elektronischen Publizieren dar und skizzieren seine Auswirkungen. Wir beschreiben das Feld der Interessen und Kräfte im Bereich des mathematischen Publizierens. Wir geben einen kurzen historischen Abriss der Geschichte der Klassifikation und des Referatewesens und zeigen, wie dieses in die elektronische Fachinformation auf dem Gebiet der Mathematik mündete und dann zum DMV-Projekt Fachinformation führte, das der Anlass zur Abfassung dieses Artikels war. Wir skizzieren die gegenwärtige Rezeption elektronischer Fachinformation in der Mathematik in Deutschland. Ausgehend von einer Darstellung und Bewertung verschiedener Modelle des Referatewesens zeigen wir unter Einbeziehung der vorhandenen technischen Gegebenheiten (elektronische Netze etc.) verschiedene Möglichkeiten zur Liberalisierung und Rationalisierung des weltweiten mathematischen Informationswesens auf. Wir sehen den Austausch von Information in engem Zusammenhang mit dem Austausch von Software im Wissenschaftsbereich und regen auch in diesem Bereich an, internationale Kooperation und Offenheit anzustreben. \originalTeX
    Keywords: ddc:000
    Language: German
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  • 97
    Publication Date: 2020-10-02
    Language: English
    Type: book , doc-type:book
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  • 98
    Publication Date: 2014-02-26
    Description: In this paper we describe a cutting plane based algorithm for the multiple knapsack problem. We use our algorithm to solve some practical problem instances arising in the layout of electronic circuits and in the design of main frame computers, and we report on our computational experience. This includes a discussion and evaluation of separation algorithms, an LP-based primal heuristic and some implementation details. The paper is based on the polyhedral theory for the multiple knapsack polytope developed in our companion paper SC 93-04 and meant to turn this theory into an algorithmic tool for the solution of practical problems.
    Keywords: ddc:000
    Language: English
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  • 99
    Publication Date: 2020-12-14
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
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  • 100
    Publication Date: 2014-02-26
    Description: One key problem in modern chemistry is the simulation of the dynamical reaction of a molecule subjected to external radiation. This is described by the Schrödinger equation, which, after eigenfunction expansion, can be written in form of a system of ordinary differential equations, whose solutions show a highly oscillatory behaviour. The oscillations with high frequencies and small amplitudes confine the stepsizes of any numerical integrator -- an effect, which, in turn, blows up the simulation time. Larger stepsizes can be expected by averaging these fast oscillations, thus smoothing the trajectories. This idea leads to the construction of a quasiresonant smoothing algorithm (QRS). In QRS, a natural and computationally available splitting parameter $\delta$ controls the smoothing properties. The performance of QRS is demonstrated in two applications treating the selective excitation of vibrational states by picosecond laser pulses. In comparison with standard methods a speedup factor of 60--100 is observed. A closer look to purely physically motivated quasiresonant approximations such as WFQRA shows some additional advantages of the above smoothing idea. Among these the possibility of an adaptive formulation of QRS via the parameter $\delta$ is of particular importance.
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    Language: English
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