Bibliothek

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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．

Beschreibung: 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.

Beschreibung: 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%.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: 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.

Beschreibung: Dieses Dokument legt Parameter und Formate für die Übertragung sprachbasierter Daten zwischen verschiedenen KI-Ökosystemen fest.

Beschreibung: The paper discusses the approximation of scattered data on the sphere which is one of the major tasks in geomathematics. Starting from the discretization of singular integrals on the sphere the authors devise a simple approximation method that employs locally supported spherical polynomials and does not require equidistributed grids. It is the basis for a hierarchical approximation algorithm using differently scaled basis functions, adaptivity and error control. The method is applied to two examples one of which is a digital terrain model of Australia.

Beschreibung: In this article we present new results for families of orthogonal polynomials and special functions, that are determined by algorithmical approaches. In the first section, we present new results, especially for discrete families of orthogonal polynomials, obtained by an application of the celebrated Zeilberger algorithm. Next, we present algorithms for holonomic families $f(n,x)$ of special functions which possess a derivative rule. We call those families {\sl admissible}. A family $f(n,x)$ is holonomic if it satisfies a holonomic recurrence equation with respect to $n$, and a holonomic differential equation with respect to $x$, i.\ e. linear homogeneous equations with polynomial coefficients. The rather rigid property of admissibility has many interesting consequences, that can be used to generate and verify identities for these functions by linear algebra techniques. On the other hand, many families of special functions, in particular families of orthogonal polynomials, are admissible. We moreover present a method that generates the derivative rule from the holonomic representation of a holonomic family. % whenever one exists. As examples, we find new identities for the Jacobi polynomials and for the Whittaker functions, and for families of discrete orthogonal polynomials by the given approach. Finally, we present representations for the parameter derivatives of the Gegenbauer and the generalized Laguerre polynomials.

Beschreibung: In this paper the programs {\tt APPLYSYM}, {\tt QUASILINPDE} and {\tt DETRAFO} are described which aim at the utilization of infinitesimal symmetries of differential equations. The purpose of {\tt QUASILINPDE} is the general solution of quasilinear PDEs. This procedure is used by {\tt APPLYSYM} for the application of point symmetries for either \begin{itemize} \item calculating similarity variables to perform a point transformation which lowers the order of an ODE or effectively reduces the number of explicitly occuring independent variables in a PDE(-system) or for \item generalizing given special solutions of ODEs/PDEs with new constant parameters. \end{itemize} The program {\tt DETRAFO} performs arbitrary point- and contact transformations of ODEs/PDEs and is applied if similarity and symmetry variables have been found. The program {\tt APPLYSYM} is used in connection with the program {\tt LIEPDE} for formulating and solving the conditions for point- and contact symmetries which is described in LIEPDE(1992). The actual problem solving is done in all these programs through a call to the package {\tt CRACK} for solving overdetermined PDE-systems.

Beschreibung: Die Business Unit PC in Augsburg ist die zentrale Produktionsstätte der Siemens--Nixdorf Informationssysteme (SNI) AG für Personal Computer sowie für einige Periphärgeräte. Das Werk, entworfen nach modernen CIM/CAI--Konzepten (Computer Integrated Manufacturing/ Computer Aided Industry), wurde 1987 errichtet. Bald zeigte sich jedoch, daß es für ein zu geringes Produktionsvolumen ausgelegt war und einige Komponenten des Systems Engpässe im Produktionsbetrieb darstellen. Das Management suchte nach Möglichkeiten, den Produktionsfluß zu verbessern, ohne teure technische Änderungen am System vornehmen zu müssen. Eine Forschungsgruppe des Konrad--Zuse--Zentrums für Informationstechnik (die ehemals an der Universität Augsburg ansässig war) analysierte, unterstützt von einigen Studenten und Ingenieuren der SNI, den Produktionsfluß und lokalisierte Schwachstellen. Basierend auf diesen Erkenntnissen wurden mathematische Fragestellungen erarbeitet und auf mathematischen Optimierungsverfahren basierende Softwarepakete entwickelt, die jetzt teilweise bei SNI im Einsatz sind. Im folgenden werden einige dieser Fragestellungen, deren Modellierung und mathematische Behandlung beschrieben. Einige der Ansätze, die hier dargestellt werden sollen, sind teilweise schon in Grötschel [Grö92] angesprochen worden.

Beschreibung: Spiral-like patterns are an often observed phenomenon in chemical experiments such as the Belousov-Zhabotinskii reaction. The talk is concerned with a new PDE model whose solutions have the form of rotating spirals. In contrast to previous approaches it is based on a {\em scalar\/} reaction diffusion equation defined on a disk. A particular choice of boundary conditions leads to a non-selfadjoint operator which permits non-trivial dynamics. We study this equation using a combination of equivariant bifurcation theory and numerical simulations. The latter involves the direct simulation of the time dependent system as well as the computation of rotating waves and their stability.

Beschreibung: In this paper we develop a method for the simulation of wave propagation on artificially bounded domains. The acoustic wave equation is solved at all points away from the boundaries by a pseudospectral Chebychev method. Absorption at the boundaries is obtained by applying one-way wave equations at the boundaries, without the use of damping layers. The theoretical reflection coefficient for the method is compared to theoretical estimates of reflection coefficients for a Fourier model of the problem. These estimates are confirmed by numerical results. Modification of the method by a transformation of the grid to allow for better resolution at the center of the grid reduces the maximum eigenvalues of the differential operator. Consequently, for stability the maximum timestep is $O(1/N)$ as compared to $O(1/N^2)$ for the standard Chebychev method. Therefore, the Chebychev method can be implemented with efficiency comparable to that of the Fourier method. Moreover, numerical results presented demonstrate the superior performance of the new method.

Beschreibung: {\def\xnew{x^{\mbox{\tiny new}}}\def\Z{{{\rm Z}\!\! Z}}For every fixed set ${\cal F}\subseteq\{0,1\}^n$ the following problems are strongly polynomial time equivalent: given a feasible point $x\in\cal F$ and a linear objective function $c\in\Z^n$, \begin{itemize} \item find a feasible point $x^*\in\cal F$ that maximizes $cx$ (Optimization), \item find a feasible point $\xnew\in\cal F$ with $c\xnew〉cx$ (Augmentation), and \item find a feasible point $\xnew\in\cal F$ with $c\xnew〉cx$ such that $\xnew-x$ is ``irreducible''\\(Irreducible Augmentation). \end{itemize} This generalizes results and techniques that are well known for $0/1$--integer programming problems that arise from various classes of combinatorial optimization problems.}

Beschreibung: In the recent years symmetric chaos has been studied intensively. One knows which symmetries are admissible as the symmetry of an attractor and which transitions are possible. The numeric has been developed using equivariant functions for detection of symmetry and augmented systems for determination of transition points. In this paper we look at this from a sophisticated group theoretic point of view and from the view of scientific computing, i.e. efficient evaluation of detectives is an important point. The constructed detectives are based on Young's seminormal form for $S_n$. An application completes the paper.

Beschreibung: Orthogonal polynomials %like the Chebyshev polynomials can be calculated by computation of determinants, by the use of generating functions, in terms of Rodrigues formulas, by iterating recurrence equations, calculating the polynomial solutions of differential equations, through closed form representations and by other means. In this article, we give an overview about the efficiency of the above methods in Maple, Mathematica, and REDUCE. As a noncommercial package we include the MuPAD system.

Beschreibung: Many physical systems exhibit rapid motion coupled to a slowly varying motion. Often the rapid motion is associated with a stiff contribution in the potential energy function. In this context, the situation typically considered in the literature is the one with a strictly convex potential. Under some technical assumptions, one can then show that the slow motion is reproduced by a properly constrained system. In this paper we are concerned with a different situation: Often different time-scales can be found because of many local minima and barrier crossing between these minima. We suggest here to replace the detailed motion in the minima and the local barrier crossings by a statistical model which is then coupled to the slow equations of motion over long periods of time. This leads to Langevin type equations of motion subject to an appropriate time transformation.

Beschreibung: This paper presents some connections between test sets and valid inequalities of integer programs. The reason for establishing such relationships is the hope that information (even partial) on one of these objects can be used to get information on the other and vice versa. We approach this study from two directions: On the one hand we examine the geometric process by which the secondary polytope associated with a matrix $A$ transforms to the state polytope as we pass from linear programs that have $A$ as coefficient matrix to the associated integer programs. The second direction establishes the notion of classes of augmentation vectors parallel to the well known concept of classes of facet defining inequalities for integer programs. We show how certain inequalities for integer programs can be derived from test sets for these programs.

Beschreibung: This paper presents an explicit and symplectic integrator called PICKABACK for quantum-classical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using the Strang splitting yielding the symplectic discretization PICHABACK. Finally the new method is compared with a hybrid method in application to two examples: a collinear collision with a quantum oscillator and additionally a photodissociation process of a collinear ArHCI-molecule.

Beschreibung: This paper makes use of statistical mechanics in order to construct effective potentials for Molecular Dynamics for systems with nonstationary thermal embedding. The usual approach requires the computation of a statistical ensemble of trajectories. In the context of the new model the evaluation of only one single trajectory is sufficient for the determination of all interesting quantities, which leads to an enormous reduction of computational effort. This single trajectory is the solution to a corrected Hamiltonian system with a new potential $\tilde{V}$. It turns out that $\tilde{V}$ can be defined as spatial average of the original potential $V$. Therefore, the Hamiltonian dynamics defined by $\tilde{V}$ is smoother than that effected by $V$, i.e. a numerical integration of its evolution in time allows larger stepsizes. Thus, the presented approach introduces a Molecular Dynamics with smoothed trajectories originating from spatial averaging. This is deeply connected to time--averaging in Molecular Dynamics. These two types of {\em smoothed Molecular Dynamics} share advantages (gain in efficiency, reduction of error amplification, increased stability) and problems (necessity of closing relations and adaptive control schemes) which will be explained in detail.

Beschreibung: Based on the concept of free energy, we give a Hamiltonian formulation for the torsion dynamics of macromolecules. The appropriate reaction coordinates for the free energy calculations are defined in terms of soft constraints as introduced in Brooks, B.R., Zhou, J., and Reich, S., Elastic molecular dynamics with flexible constraints, in preparation and Reich, S., Smoothed Dynamics of Highly Oscillatory Hamiltonian Systems, Physica D, to appear, 1995. We consider a few simplifications that allow one to calculate the free energy analytically and to write the corresponding equations of motion as a constrained Hamiltonian system. We also discuss a possible stochastic embedding of the reduced dynamics by means of a generalized Langevin approach.

Beschreibung: Integer stochastic linear programming is considered from the viewpoint of discontinuous optimization. After reviewing solution approaches via mollifier subgradients and decomposition we outline how to base a solution method on efficient pointwise calculation of the objective employing computer algebra.

Beschreibung: A set of adaptive algorithms for quadrature on multi-dimensional polyhedral domains is presented. Several kinds of refinement are discussed, covering local improvement of quadrature order and splitting the domain into sub-domains, resulting in isotropic, graded or anisotropic grids. The algorithms are pure local heuristics using no a priori knowledge or tuning parameters. This approach was motivated by results from finite element theory for optimal approximation results. Numerical experiments show the optimality of pure local greedy-like algorithms for singularity-type functions typically occurring in finite element computations.

Beschreibung: The first part of the report contains a lecture presented at ``Scientific Computing in der Theoretischen Physik'', a workshop organized by the DMV-Fachgruppe Scientific Computing in cooperation with the GAMM-Fachauschuß Scientific Computing at Freie Universit{ä}t Berlin in March 1994. To complete this lecture, a slightly modified version of TR 93-12 is appended.

Beschreibung: International Workshop with support of the Deutsche Forschungsgemeinschaft (DFG) and Max-Planck-Gesellschaft (MPG) Berlin (Dahlem), Germany, May 30 - June 2, 1995

Beschreibung: In this report, we present a collection of new REDUCE packages that recently have been developed. These are the packages {\tt FPS}, {\tt ZTRANS}, {\tt RESIDUE} and {\tt TRIGSIMP} on the following topics: \begin{itemize} \item[] FPS Calculation of differential equations and formal power series representations, in particular for orthogonal polynomials and special functions of the hypergeometric type. \item[] ZTRANS Calculation of the Z-Transformation and its inverse. % to be used for the solution of linear recurrence equations. \item[] RESIDUE Calculation of residues of meromorphic functions. \item[] TRIGSIMP Simplification of expressions involving trigonometric and hyperbolic functions. \end{itemize} % These packages can be obtained via anonymous {\tt ftp} from % {\tt } in the directories {\tt ..}, ) For each of these packages, a description in form of a \LaTeX\ file is distributed together with the package. These documentations are collected here. In a final chapter, we show how to solve some difficult problems with these packages, and how they usefully can be combined.

Beschreibung: Durch extrem steigende Preise für traditionelle wissenschaftliche Zeitschriften bei gleichzeitiger Stagnation der Bibliotheksetats an den Hochschulen und bei weltweit weiterhin anwachsenden Forschungsleistungen ist die adäquate Versorgung der Wissenschaften mit relevanter Literatur gefährdet. Dokumentenliefersysteme werden vielerorts als Lösung dieser ``Bibliothekskrise'' propagiert. Dieser Weg ist für den derzeitigen Literaturversorgungsmarkt sinnvoll, aber er bietet keine langfristig stabile Lösung. Wenn die Grundversorgung der Bibliotheken weiter schrumpft, wird Dokumentenlieferung in der zur Zeit üblichen bzw. geplanten Form die Kosten nur noch zusätzlich in die Höhe treiben. Wir plädieren in diesem Aufsatz für einen grundsätzlich neuen Ansatz. Wir sind der Meinung, da\ss{} einzig der Übergang auf elektronische Medien eine bezahlbare, umfassende und benutzerfreundliche Versorgung der Wissenschaftler mit Literatur sichern kann. Wir zeigen -- unter anderem anhand elektronischer Zeitschriften -- wie zum Beispiel durch Kooperation von Bibliotheken mit Fachbereichen und wissenschaftlichen Gesellschaften neue Wege der Informationsversorgung beschritten werden können. Dieser Vorschlag einer neuen Organisation des wissenschaftlichen Publikationswesen erfordert Umdenken in vielen Bereichen. Neue Organisationsformen sind erforderlich, Rechte müssen anders verteilt, Aufgaben auf andere Schultern geladen werden. Die Bibliotheken werden besonders betroffen sein. Aber für sie ist die konsequente Nutzung der sich rasch ausbreitenden Informationstechnik (darunter verstehen wir u. a. globale elektronische Netze, leistungsfähige Rechner, kostengünstige Speichermedien, benutzerfreundliche Such- und Retrieval-Systeme, Entwicklung weltweit akzeptierter Datenformate) eine wirkliche und möglicherweise die einzige Chance, ihrem Auftrag zur umfassenden Versorgung der Wissenschaften mit Literatur zu gesamtwirtschaftlich niedrigen Kosten weiterhin nachzukommen. Au\ss{}erdem bietet die Bereitstellung und Archivierung wissenschaftlicher Literatur auf elektronischem Wege bedeutende Vorteile gegenüber der traditionellen Dokumentation auf Papier, die im übrigen, falls erwünscht, weiterhin betrieben werden kann.

Beschreibung: Seit 1991 verfolgt die Berliner Wissenschaft verstärkt das Ziel, ihre Einrichtungen untereinander breitbandig mit Transferraten oberhalb von 34 Mb/s in Glasfasertechnik zu vernetzen. Im ersten Halbjahr 1995 ist es gelungen, die erste Stufe des Berliner Breitbandnetzes für die Wissenschaft ({\it Berlin Research Area Information Network - BRAIN}) aufzubauen. Dieser Bericht beschreibt die verschiedenen Phasen der Vernetzung der Wissenschaftseinrichtungen Berlins von den Anfängen im Jahre 1975 über die Planungen zum Breitbandnetz ab 1991 und die Realisierungsschritte durch die erfolgreiche Zusammenarbeit mit dem Landesamt für Informationstechnik Berlin (LIT) insbesondere bei der Verwendung von Glasfaserleitungen des Landes. Weiterhin werden der Aufbau des Berlin Regional Testbed in seiner Realisierung einschliesslich seiner Anwendungsprojekte mit Stand Juni 1995 und sodann die Pläne der Berliner Wissenschaftseinrichtungen für die zukünftige breitbandige Vernetzung einer Vielzahl von Standorten als allumfassendes Berlin Research Area Information Network dargestellt.

Beschreibung: KASKADE 3.0 was developed for the solution of partial differential equations in one, two, or three space dimensions. Its object-oriented implementation concept is based on the programming language C++$\,$.~Adaptive finite element techniques are employed to provide solution procedures of optimal computational complexity. This implies a posteriori error estimation, local mesh refinement and multilevel preconditioning. The program was designed both as a platform for further developments of adaptive multilevel codes and as a tool to tackle practical problems. Up to now we have implemented scalar problem types like stationary or transient heat conduction. The latter one is solved with the Rothe method, enabling adaptivity both in space and time. Some nonlinear phenomena like obstacle problems or two-phase Stefan problems are incorporated as well. Extensions to vector-valued functions and complex arithmetic are provided. %Such free boundary problems ... We have implemented several iterative solvers for both symmetric and unsymmetric systems together with multiplicative and additive multilevel preconditioners. Systems arising from the nonlinear problems can be solved with lately developed monotone multigrid methods. %An object-oriented concept was chosen for KASKADE~3.0, based on the programming %language C++$\,$. This should provide the desired extensibilty and clearly %reflect the structure of the code. %A direct sparse matrix solver (Harwell MA28) is included.

Beschreibung: Die vorliegende Arbeit ist die (z.T.~wesentlich) erweiterte Fassung eines Vortrages auf dem Deutschen Dokumentartag im September 1995 an der Fachhochschule Potsdam. Unser Ziel ist eine Bestandsaufnahme der gegenwärtigen Entwicklungen auf dem Gebiet der elektronischen Information und Kommunikation. Wir diskutieren Chancen und Risiken, beleuchten gesellschaftliche Rahmenbedingungen - vor allem im Vergleich mit den Vereinigten Staaten von Amerika - und skizzieren Aufgaben im Bereich von Forschung, Staat und Wirtschaft, die unserer Meinung nach noch zu bewältigen sind. Wir führen insbesondere in Gebiete ein, die vermutlich in naher Zukunft die Landschaft des Dokumentierens und Archivierens wesentlich verändern werden. Wir benutzen dabei häufig Beispiele und Modellvorstellungen aus der Mathematik, unserem eigenen Fachgebiet, die u.a. zeigen, wie Elemente des Informierens, Dokumentierens und Archivierens durch die neuen Technologien der elektronischen Datenverarbeitung und Kommunikation ineinander flie\"sen. Mehr Leistung kann mit geringeren Kosten erzielt werden. Wir schliessen mit einer Auflistung von neuen Perspektiven und Möglichkeiten zum Handeln in diesem Bereich.

Beschreibung: KASKADE 3.x was developed for the solution of partial differential equations in one, two, or three space dimensions. Its object-oriented implementation concept is based on the programming language C++$\,$.~Adaptive finite element techniques are employed to provide solution procedures of optimal computational complexity. This implies a posteriori error estimation, local mesh refinement and multilevel preconditioning. The program was designed both as a platform for further developments of adaptive multilevel codes and as a tool to tackle practical problems. Up to now we have implemented scalar problem types like stationary or transient heat conduction. The latter one is solved with the Rothe method, enabling adaptivity both in space and time. Some nonlinear phenomena like obstacle problems or two-phase Stefan problems are incorporated as well. Extensions to vector-valued functions and complex arithmetic are provided. This report helps to work with KASKADE Especially we \begin{itemize} \setlength{\parskip}{0ex} \item [{\bf --}] study a set of examples, \item [{\bf --}] explain how to define a user's problem and \item [{\bf --}] introduce a graphical user interface. \end{itemize} We are extending this guide continuously. The latest version is available by network.

Beschreibung: {\begin{footnotesize} Dieser Artikel beschreibt die ersten Schritte auf dem Wege zu einem Verteilten Informationssystem für die Mathematik, das von der ``Deutschen Mathematiker-Vereinigung'' (DMV) vorbereitet wird. Die Darstellung erfolgt aus zwei unterschiedlichen Perspektiven. Der erste Teil soll vor allem Lesern, die an der Motivation des Vorhabens und den organisatorischen Rahmenbedingungen interessiert sind, einen Zugang zu den zugrundeliegenden technischen Ideen bieten. Er skizziert zunächst die wissenschaftliche Zielsetzung des geplanten Vorhabens. Dann diskutiert er das Verteilte Informationssystem als Kombination aus einem elektronischen Nachrichtensystem (auf der Basis von E-mail), einem globalen Hypertextsystem (das die Informationsangebote der Partner des Projekts miteinander vernetzt) und einer verteilten, objektorientierten Datenbank (mit Interfaces zu den bereits genannten Komponenten). Dieser Teil schliesst mit einer knappen Betrachtung der Verhältnisse (auch der Chancen, Kosten einzusparen), die beim Übergang von traditionellen zu elektronischen Publikationsformen zu erwarten sind. Er führt insbesondere neue Möglichkeiten an, das geplante System auch für Zwecke des ``Zentralblatt für Mathematik'' einzusetzen. Der zweite Teil richtet sich an den eher technisch interessierten Leser. Er diskutiert einen ersten Vorschlag zur Strukturierung der bei den Partnern verteilt vorliegenden Informationsangebote -- vorwiegend aus Nutzersicht, d.h. möglichst unabhängig von den Idiosynkrasien der heute im Internet gegebenen Informationssysteme. Er enthält die technischen Kerngedanken zur Realisierung einer homogenen Informationsinfrastruktur bei den Partnern, die ein verteiltes und gleichzeitig hierachisches Retrieval in den Informationsangeboten der Mathematik in Deutschland ermöglichen soll. Dieser Teil benennt erste Chancen zur Implementierung innerhalb der Hyper-G- und, als Fernziel, auch der WWW-Welt. Er zeigt aber, neben den neuen Möglichkeiten, auch Risiken und Grenzen der Machbarkeit mit heutigen Mitteln auf. Die gesamte Darstellung orientiert sich an den Inhalten der bereits an anderer Stelle ausführlich vorgestellten Teilaufgaben und Teilprojekte und leitet daraus sowohl die vorgeschlagene Informationsstruktur als auch die technischen Mittel ab. Die wissenschaftlichen Inhalte und organisatorischen Ziele des Verteilten Informationssystems wurden in einer breiten (auch elektronisch geführten) Diskussion im Kreise der potentiellen Partner des Projekts ermittelt, insbesondere der Fachinformationsbeauftragten der Mathematik. Eine Anlage stellt eine vergleichende Betrachtung der Kosten auf, die einem mathematischen Fachbereich oder Forschungsinstitut bei der Weitergabe seiner wissenschaftlichen Reports auf Papier bzw. auf elektronischem Wege entstehen. \end{footnotesize}}

Beschreibung: Die Arbeit beschreibt Konzept, Struktur und Ausstattung des ZIB. Übergeordnetes Ziel des ZIB ist die Beschleunigung des {\it Know-how Transfers} aus der mathematischen Grundlagenforschung über die Entwicklung von Algorithmen und Software bis hin zur tatsächlichen Nutzung in der Industrie. In der Tat ist Computational Mathematics inzwischen zu einer der wichtigsten {\it Schlüsseltechnologien} geworden, die nicht zuletzt im Zusammenhang mit der Standort-Diskussion eine wichtige Rolle spielt und vermehrt spielen wird. Dazu müssen Methodenentwicklung und Rechenzentrum auf höchstem Niveau sowie interdisziplinäre Forschung möglichst vereint in einer Institution mit enger Anbindung an ein universitäres Umfeld realisiert sein. Das Konrad-Zuse-Zentrum hat die wesentlichen Voraussetzungen als SC Zentrum bereits geschaffen; ein Ausbau zum HPSC Zentrum wäre eine natürliche Entwicklung - falls die Politik diese Chance rechtzeitig begreift!