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  • 101
    Publication Date: 2023-11-03
    Description: The Wiseman fitting can be used to extract binding parameters from ITC data sets, such as heat of binding, number of binding sites, and the overall dissociation rate. The classical Wiseman fitting assumes a direct binding process and neglects the possibility of intermediate binding steps. In principle, it only provides thermodynamic information and not the kinetics of the process. In this article we show that a concentration dependent dissociation constant could possibly stem from intermediate binding steps. The mathematical form of this dependency can be exploited with the aid of the Robust Perron Cluster Cluster Analysis method. Our proposed extension of the Wiseman fitting rationalizes the concentration dependency, and can probably also be used to determine the kinetic parameters of intermediate binding steps of a multivalent binding process. The novelty of this paper is to assume that the binding rate varies per titration step due to the change of the ligand concentration and to use this information in the Wiseman fitting. We do not claim to produce the most accurate values of the binding parameters, we rather present a novel method of how to approach multivalent bindings from a different angle.
    Language: English
    Type: article , doc-type:article
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  • 102
    Publication Date: 2023-11-03
    Language: English
    Type: proceedings , doc-type:Other
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  • 103
    Publication Date: 2023-11-03
    Description: We demonstrate how to apply the tensor-train format to solve the time-independent Schrödinger equation for quasi-one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are modeled by Fröhlich–Holstein type Hamiltonians with on-site and nearest-neighbor interactions only. We reduce the memory consumption as well as the computational costs significantly by employing efficient decompositions to construct low-rank tensor-train representations, thus mitigating the curse of dimensionality. In order to compute also higher quantum states, we introduce an approach that directly incorporates the Wielandt deflation technique into the alternating linear scheme for the solution of eigenproblems. Besides systems with coupled excitons and phonons, we also investigate uncoupled problems for which (semi-)analytical results exist. There, we find that in the case of homogeneous systems, the tensor-train ranks of state vectors only marginally depend on the chain length, which results in a linear growth of the storage consumption. However, the central processing unit time increases slightly faster with the chain length than the storage consumption because the alternating linear scheme adopted in our work requires more iterations to achieve convergence for longer chains and a given rank. Finally, we demonstrate that the tensor-train approach to the quantum treatment of coupled excitons and phonons makes it possible to directly tackle the phenomenon of mutual self-trapping. We are able to confirm the main results of the Davydov theory, i.e., the dependence of the wave packet width and the corresponding stabilization energy on the exciton–phonon coupling strength, although only for a certain range of that parameter. In future work, our approach will allow calculations also beyond the validity regime of that theory and/or beyond the restrictions of the Fröhlich–Holstein type Hamiltonians.
    Language: English
    Type: article , doc-type:article
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  • 104
    Publication Date: 2023-11-06
    Description: Analyzing the relation between intelligence and neural activity is of the utmost importance in understanding the working principles of the human brain in health and disease. In existing literature, functional brain connectomes have been used successfully to predict cognitive measures such as intelligence quotient (IQ) scores in both healthy and disordered cohorts using machine learning models. However, existing methods resort to flattening the brain connectome (i.e., graph) through vectorization which overlooks its topological properties. To address this limitation and inspired from the emerging graph neural networks (GNNs), we design a novel regression GNN model (namely RegGNN) for predicting IQ scores from brain connectivity. On top of that, we introduce a novel, fully modular sample selection method to select the best samples to learn from for our target prediction task. However, since such deep learning architectures are computationally expensive to train, we further propose a \emph{learning-based sample selection} method that learns how to choose the training samples with the highest expected predictive power on unseen samples. For this, we capitalize on the fact that connectomes (i.e., their adjacency matrices) lie in the symmetric positive definite (SPD) matrix cone. Our results on full-scale and verbal IQ prediction outperforms comparison methods in autism spectrum disorder cohorts and achieves a competitive performance for neurotypical subjects using 3-fold cross-validation. Furthermore, we show that our sample selection approach generalizes to other learning-based methods, which shows its usefulness beyond our GNN architecture.
    Language: English
    Type: article , doc-type:article
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  • 105
    Publication Date: 2023-11-06
    Description: In many applications, geodesic hierarchical models are adequate for the study of temporal observations. We employ such a model derived for manifold-valued data to Kendall's shape space. In particular, instead of the Sasaki metric, we adapt a functional-based metric, which increases the computational efficiency and does not require the implementation of the curvature tensor. We propose the corresponding variational time discretization of geodesics and employ the approach for longitudinal analysis of 2D rat skulls shapes as well as 3D shapes derived from an imaging study on osteoarthritis. Particularly, we perform hypothesis test and estimate the mean trends.
    Language: English
    Type: article , doc-type:article
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  • 106
    Publication Date: 2023-11-06
    Description: Large longitudinal studies provide lots of valuable information, especially in medical applications. A problem which must be taken care of in order to utilize their full potential is that of correlation between intra-subject measurements taken at different times. For data in Euclidean space this can be done with hierarchical models, that is, models that consider intra-subject and between-subject variability in two different stages. Nevertheless, data from medical studies often takes values in nonlinear manifolds. Here, as a first step, geodesic hierarchical models have been developed that generalize the linear ansatz by assuming that time-induced intra-subject variations occur along a generalized straight line in the manifold. However, this is often not the case (e.g., periodic motion or processes with saturation). We propose a hierarchical model for manifold-valued data that extends this to include trends along higher-order curves, namely Bézier splines in the manifold. To this end, we present a principled way of comparing shape trends in terms of a functional-based Riemannian metric. Remarkably, this metric allows efficient, yet simple computations by virtue of a variational time discretization requiring only the solution of regression problems. We validate our model on longitudinal data from the osteoarthritis initiative, including classification of disease progression.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 107
    Publication Date: 2023-11-06
    Language: English
    Type: article , doc-type:article
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  • 108
    Publication Date: 2023-11-06
    Description: Our ability to grasp and understand complex phenomena is essentially based on recognizing structures and relating these to each other. For example, any meteorological description of a weather condition and explanation of its evolution recurs to meteorological structures, such as convection and circulation structures, cloud fields and rain fronts. All of these are spatiotemporal structures, defined by time-dependent patterns in the underlying fields. Typically, such a structure is defined by a verbal description that corresponds to the more or less uniform, often somewhat vague mental images of the experts. However, a precise, formal definition of the structures or, more generally, concepts is often desirable, e.g., to enable automated data analysis or the development of phenomenological models. Here, we present a systematic approach and an interactive tool to obtain formal definitions of spatiotemporal structures. The tool enables experts to evaluate and compare different structure definitions on the basis of data sets with time-dependent fields that contain the respective structure. Since structure definitions are typically parameterized, an essential part is to identify parameter ranges that lead to desired structures in all time steps. In addition, it is important to allow a quantitative assessment of the resulting structures simultaneously. We demonstrate the use of the tool by applying it to two meteorological examples: finding structure definitions for vortex cores and center lines of temporarily evolving tropical cyclones. Ideally, structure definitions should be objective and applicable to as many data sets as possible. However, finding such definitions, e.g., for the common atmospheric structures in meteorology, can only be a long-term goal. The proposed procedure, together with the presented tool, is just a first systematic approach aiming at facilitating this long and arduous way.
    Language: English
    Type: article , doc-type:article
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  • 109
    Publication Date: 2023-11-06
    Description: The neurons in the cerebral cortex are not randomly interconnected. This specificity in wiring can result from synapse formation mechanisms that connect neurons depending on their electrical activity and genetically defined identity. Here, we report that the morphological properties of the neurons provide an additional prominent source by which wiring specificity emerges in cortical networks. This morphologically determined wiring specificity reflects similarities between the neurons’ axo-dendritic projections patterns, the packing density and cellular diversity of the neuropil. The higher these three factors are the more recurrent is the topology of the network. Conversely, the lower these factors are the more feedforward is the network’s topology. These principles predict the empirically observed occurrences of clusters of synapses, cell type-specific connectivity patterns, and nonrandom network motifs. Thus, we demonstrate that wiring specificity emerges in the cerebral cortex at subcellular, cellular and network scales from the specific morphological properties of its neuronal constituents.
    Language: English
    Type: article , doc-type:article
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  • 110
    Publication Date: 2023-11-06
    Description: The Sasaki metric is the canonical metric on the tangent bundle TM of a Riemannian manifold M. It is highly useful for data analysis in TM (e.g., when one is interested in the statistics of a set of geodesics in M). To this end, computing the Riemannian logarithm is often necessary, and an iterative algorithm was proposed by Muralidharan and Fletcher. In this note, we derive approximation formulas of the energy gradients in their algorithm that we use with success.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 111
    Publication Date: 2023-11-06
    Description: The analysis of brain networks is central to neurobiological research. In this context the following tasks often arise: (1) understand the cellular composition of a reconstructed neural tissue volume to determine the nodes of the brain network; (2) quantify connectivity features statistically; and (3) compare these to predictions of mathematical models. We present a framework for interactive, visually supported accomplishment of these tasks. Its central component, the stratification matrix viewer, allows users to visualize the distribution of cellular and/or connectional properties of neurons at different levels of aggregation. We demonstrate its use in four case studies analyzing neural network data from the rat barrel cortex and human temporal cortex.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 112
    Publication Date: 2023-11-07
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 113
    Publication Date: 2023-11-09
    Description: The interesting dynamical regimes in agent-based models (ABMs) of social dynamics are the transient dynamics leading to metastable or absorbing states, and the transition paths between metastable states possibly caused by external influences. In this thesis, we are particularly interested in the pathways of rare and critical transitions such as the tipping of the public opinion in a population or the forming of social movements. For a detailed quantitative analysis of these transition paths, we consider the agent-based models as Markov chains and employ Transition Path Theory. Since ABMs are usually not considered in stationarity and possibly even forced, we generalize Transition Path Theory to time-dependent dynamics, for example on finite-time intervals or with periodically varying transition probabilities. We also specifically consider the case of dynamics with absorbing states and show how the transitions prior to absorption can be studied. These generalizations can also be useful in other application domains such as for studying tipping in climate models or transitions in molecular models with external stimuli. Another obstacle when analysing the dynamics of agent-based models is the large number of agents resulting in a high-dimensional state space for the model. However, the emergent dynamics of the ABM usually has significantly fewer degrees of freedom and many symmetries enabling a model reduction. On the example of two stationary ABMs we demonstrate how a long model simulation can be employed to find a lower-dimensional parametrization of the state space using a manifold learning algorithm called Diffusion Maps. In the considered models, agents adapt their binary behaviour to the local neighbourhood. When the interaction network consists of several densely connected communities, the dynamics result in a largely coherent behaviour in each community. The low-dimensional structure of the state space is therefore a hypercube. The corners represent metastable states with coherent agent behaviour in each group and the edges correspond to transition paths where agents in a community change their behaviour through a chain reaction. Finally, we can apply Transition Path Theory to the effective dynamics in the reduced space to reveal, for example, the dominant transition paths or the agents that are most indicative of an impending tipping event.
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 114
    Publication Date: 2024-02-21
    Description: Data sets sampled in Lie groups are widespread, and as with multivariate data, it is important for many applications to assess the differences between the sets in terms of their distributions. Indices for this task are usually derived by considering the Lie group as a Riemannian manifold. Then, however, compatibility with the group operation is guaranteed only if a bi-invariant metric exists, which is not the case for most non-compact and non-commutative groups. We show here that if one considers an affine connection structure instead, one obtains bi-invariant generalizations of well-known dissimilarity measures: a Hotelling $T^2$ statistic, Bhattacharyya distance and Hellinger distance. Each of the dissimilarity measures matches its multivariate counterpart for Euclidean data and is translation-invariant, so that biases, e.g., through an arbitrary choice of reference, are avoided. We further derive non-parametric two-sample tests that are bi-invariant and consistent. We demonstrate the potential of these dissimilarity measures by performing group tests on data of knee configurations and epidemiological shape data. Significant differences are revealed in both cases.
    Language: English
    Type: article , doc-type:article
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  • 115
    Publication Date: 2024-01-12
    Description: We present FrankWolfe.jl, an open-source implementation of several popular Frank–Wolfe and conditional gradients variants for first-order constrained optimization. The package is designed with flexibility and high performance in mind, allowing for easy extension and relying on few assumptions regarding the user-provided functions. It supports Julia’s unique multiple dispatch feature, and it interfaces smoothly with generic linear optimization formulations using MathOptInterface.jl.
    Language: English
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  • 116
    Publication Date: 2024-01-12
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 117
    Publication Date: 2024-01-12
    Description: We consider two disjoint sets of points with a distance metric, or a proximity function, associated with each set. If each set can be separately embedded into separate Euclidean spaces, then we provide sufficient conditions for the two sets to be jointly embedded in one Euclidean space. In this joint Euclidean embedding, the distances between the points are generated by a specific relation-preserving function. Consequently, the mutual distances between two points of the same set are specific qualitative transformations of their mutual distances in their original space; the pairwise distances between the points of different sets can be constructed from an arbitrary proximity function (might require scaling).
    Language: English
    Type: article , doc-type:article
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  • 118
    Publication Date: 2024-01-12
    Description: The symbiotic relationship between corals and photosynthetic algae is the foundation of coral reef ecosystems. This relationship breaks down, leading to coral death, when sea temperature exceeds the thermal tolerance of the coral-algae complex. While acclimation via phenotypic plasticity at the organismal level is an important mechanism for corals to cope with global warming, community-based shifts in response to acclimating capacities may give valuable indications about the future of corals at a regional scale. Reliable regional-scale predictions, however, are hampered by uncertainties on the speed with which coral communities will be able to acclimate. Here we present a trait-based, acclimation dynamics model, which we use in combination with observational data, to provide a first, crude estimate of the speed of coral acclimation at the community level and to investigate the effects of different global warming scenarios on three iconic reef ecosystems of the tropics: Great Barrier Reef, South East Asia, and Caribbean. The model predicts that coral acclimation may confer some level of protection by delaying the decline of some reefs such as the Great Barrier Reef. However, the current rates of acclimation will not be sufficient to rescue corals from global warming. Based on our estimates of coral acclimation capacities, the model results suggest substantial declines in coral abundances in all three regions, ranging from 12% to 55%, depending on the region and on the climate change scenario considered. Our results highlight the importance and urgency of precise assessments and quantitative estimates, for example through laboratory experiments, of the natural acclimation capacity of corals and of the speed with which corals may be able to acclimate to global warming.
    Language: English
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  • 119
    Publication Date: 2024-01-12
    Description: We introduce a variational structure for the Fourier-Cattaneo (FC) system which is a second-order hyperbolic system. This variational structure is inspired by the large-deviation rate functional for the Kac process which is closely linked to the FC system. Using this variational formulation we introduce appropriate solution concepts for the FC equation and prove an a priori estimate which connects this variational structure to an appropriate Lyapunov function and Fisher information, the so-called FIR inequality. Finally, we use this formulation and estimate to study the diffusive and hyperbolic limits for the FC system.
    Language: English
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  • 120
    Publication Date: 2024-01-12
    Description: We present an efficient algorithm that finds a globally optimal solution to the 2D Free Flight Trajectory Optimization Problem (aka Zermelo Navigation Problem) up to arbitrary precision in finite time. The algorithm combines a discrete and a continuous optimization phase. In the discrete phase, a set of candidate paths that densely covers the trajectory space is created on a directed auxiliary graph. Then Yen’s algorithm provides a promising set of discrete candidate paths which subsequently undergo a locally convergent refinement stage. Provided that the auxiliary graph is sufficiently dense, the method finds a path that lies within the convex domain around the global minimizer. From this starting point, the second stage will converge rapidly to the optimum. The density of the auxiliary graph depends solely on the wind field, and not on the accuracy of the solution, such that the method inherits the superior asymptotic convergence properties of the optimal control stage.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 121
    Publication Date: 2024-01-12
    Description: Cutting planes are a crucial component of state-of-the-art mixed-integer programming solvers, with the choice of which subset of cuts to add being vital for solver performance. We propose new distance-based measures to qualify the value of a cut by quantifying the extent to which it separates relevant parts of the relaxed feasible set. For this purpose, we use the analytic centers of the relaxation polytope or of its optimal face, as well as alternative optimal solutions of the linear programming relaxation. We assess the impact of the choice of distance measure on root node performance and throughout the whole branch-and-bound tree, comparing our measures against those prevalent in the literature. Finally, by a multi-output regression, we predict the relative performance of each measure, using static features readily available before the separation process. Our results indicate that analytic center-based methods help to significantly reduce the number of branch-and-bound nodes needed to explore the search space and that our multiregression approach can further improve on any individual method.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 122
    Publication Date: 2023-12-18
    Description: Ehrenfest dynamics combined with real-time time-dependent density functional theory has proven to be a reliable tool to study non-adiabatic molecular dynamics with a reasonable computational cost. Among other possibilities, it allows for assessing in real time electronic excitations generated by ultra-fast laser pulses, as e.g., in pump–probe spectroscopy, and their coupling to the nuclear vibrations even beyond the linear regime. In this work, we present its implementation in the all-electron full-potential package exciting. Three cases are presented as examples: diamond and cubic boron nitride (BN) relaxed after an initial lattice distortion, and cubic BN exposed to a laser pulse. Comparison with the Octopus code exhibits good agreement.
    Language: English
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  • 123
    Publication Date: 2023-12-19
    Description: In light of the energy transition production planning of future decarbonized energy systems lead to very large and complex optimization problems. A widely used modeling paradigm for modeling and solving such problems is mathematical programming. While there are various scientific energy system models and modeling tools, most of them do not provide the necessary level of detail or the modeling flexibility to be applicable for industrial usage. Industrial modeling tools, on the other hand, provide a high level of detail and modeling flexibility. However, those models often exhibit a size and complexity that restricts their scope to a time horizon of several months, severely complicating long-term planning. As a remedy, we propose a model class that is detailed enough for real-world usage but still compact enough for long-term planning. The model class is based on a generalized unit commitment problem on a network with investment decisions. The focus lies on the topological dependency of different energy production and transportation units.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 124
    Publication Date: 2023-12-19
    Description: We performed a citation analysis on the Web of Science publications consisting of more than 63 million articles and 1.45 billion citations on 254 subjects from 1981 to 2020. We proposed the Article’s Scientific Prestige (ASP) metric and compared this metric to number of citations (#Cit) and journal grade in measuring the scientific impact of individual articles in the large-scale hierarchical and multi-disciplined citation network. In contrast to #Cit, ASP, that is computed based on the eigenvector centrality, considers both direct and indirect citations, and provides steady-state evaluation cross different disciplines. We found that ASP and #Cit are not aligned for most articles, with a growing mismatch amongst the less cited articles. While both metrics are reliable for evaluating the prestige of articles such as Nobel Prize winning articles, ASP tends to provide more persuasive rankings than #Cit when the articles are not highly cited. The journal grade, that is eventually determined by a few highly cited articles, is unable to properly reflect the scientific impact of individual articles. The number of references and coauthors are less relevant to scientific impact, but subjects do make a difference.
    Language: English
    Type: article , doc-type:article
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  • 125
  • 126
    Publication Date: 2024-01-23
    Description: We study the problem of remote state estimation in the presence of an eavesdropper. A sensor transmits state information over a packet-dropping link to a legitimate user. This information is randomly overheard by an eavesdropper. To reduce information leakage to the eavesdropper, previous studies have shown that by encoding the estimate with the acknowledgments (Acks), perfect secrecy can be achieved. However, this strategy greatly relies on the accuracy of the Acks and may easily fail if the Acks are compromised by cyberattacks. In this article, we tackle this issue by proposing to switch between sending an encoded state and sending the plain state to stay resilient against fake Acks. Specifically, we assume the Acks to be randomly attacked and derive recursive expressions for the minimum-mean-squared error estimates and error covariance matrices at the legitimate user and at the eavesdropper. Based upon this, we propose a transmission policy that depends on the probability of synchronization. We formulate a partially observable Markov decision process to model the evolution of the synchronization status and derive associated optimal transmission policies. Numerical examples are provided to verify the theoretical results.
    Language: English
    Type: article , doc-type:article
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  • 127
    Publication Date: 2024-01-24
    Description: We introduce an agent-based model for co-evolving opinions and social dynamics, under the influence of multiplicative noise. In this model, every agent is characterized by a position in a social space and a continuous opinion state variable. Agents’ movements are governed by the positions and opinions of other agents and similarly, the opinion dynamics are influenced by agents’ spatial proximity and their opinion similarity. Using numerical simulations and formal analyses, we study this feedback loop between opinion dynamics and the mobility of agents in a social space. We investigate the behaviour of this ABM in different regimes and explore the influence of various factors on the appearance of emerging phenomena such as group formation and opinion consensus. We study the empirical distribution, and, in the limit of infinite number of agents, we derive a corresponding reduced model given by a partial differential equation (PDE). Finally, using numerical examples, we show that a resulting PDE model is a good approximation of the original ABM.
    Language: English
    Type: article , doc-type:article
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  • 128
    Publication Date: 2024-01-24
    Description: Spreading processes are important drivers of change in social systems. To understand the mechanisms of spreading it is fundamental to have information about the underlying contact network and the dynamical parameters of the process. However, in many real-wold examples, this information is not known and needs to be inferred from data. State-of-the-art spreading inference methods have mostly been applied to modern social systems, as they rely on availability of very detailed data. In this paper we study the inference challenges for historical spreading processes, for which only very fragmented information is available. To cope with this problem, we extend existing network models by formulating a model on a mesoscale with temporal spreading rate. Furthermore, we formulate the respective parameter inference problem for the extended model. We apply our approach to the romanization process of Northern Tunisia, a scarce dataset, and study properties of the inferred time-evolving interregional networks. As a result, we show that (1) optimal solutions consist of very different network structures and spreading rate functions; and that (2) these diverse solutions produce very similar spreading patterns. Finally, we discuss how inferred dominant interregional connections are related to available archaeological traces. Historical networks resulting from our approach can help understanding complex processes of cultural change in ancient times.
    Language: English
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  • 129
    Publication Date: 2024-01-24
    Description: Spreading processes are important drivers of change in social systems. To understand the mechanisms of spreading it is fundamental to have information about the underlying contact network and the dynamical parameters of the process. However, in many real-wold examples, this information is not known and needs to be inferred from data. State-of-the-art spreading inference methods have mostly been applied to modern social systems, as they rely on availability of very detailed data. In this paper we study the inference challenges for historical spreading processes, for which only very fragmented information is available. To cope with this problem, we extend existing network models by formulating a model on a mesoscale with temporal spreading rate. Furthermore, we formulate the respective parameter inference problem for the extended model. We apply our approach to the romanization process of Northern Tunisia, a scarce dataset, and study properties of the inferred time-evolving interregional networks. As a result, we show that (1) optimal solutions consist of very different network structures and spreading rate functions; and that (2) these diverse solutions produce very similar spreading patterns. Finally, we discuss how inferred dominant interregional connections are related to available archaeological traces. Historical networks resulting from our approach can help understanding complex processes of cultural change in ancient times.
    Language: English
    Type: article , doc-type:article
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  • 130
    Publication Date: 2024-01-29
    Description: We propose a mixed-integer linear programming model to generate and optimize periodic timetables with integrated track choice in the context of railway construction sites. When a section of a railway network becomes unavailable, the nearby areas are typically operated close to their capacity limits, and hence carefully modeling headways and allowing flexible routings becomes vital. We therefore discuss first how to integrate headway constraints into the Periodic Event Scheduling Problem (PESP) that do not only prevent overtaking, but also guarantee conflict-free timetables in general and particularly inside stations. Secondly, we introduce a turn-sensitive event-activity network, which is able to integrate routing alternatives for turnarounds at stations, e.g., turning at a platform vs. at a pocket track for metro-like systems. We propose several model formulations to include track choice, and finally evaluate them on six real construction site scenarios on the S-Bahn Berlin network.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 131
    Publication Date: 2024-01-31
    Language: English
    Type: article , doc-type:article
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  • 132
    Publication Date: 2024-01-31
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 133
    Publication Date: 2024-01-31
    Language: English
    Type: article , doc-type:article
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  • 134
    Publication Date: 2024-01-31
    Language: English
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  • 135
    Publication Date: 2024-01-31
    Language: English
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  • 136
  • 137
  • 138
    Publication Date: 2024-02-16
    Description: We consider the price-optimal earliest arrival problem in public transit (POEAP) in which we aim to calculate the Pareto-front of journeys with respect to ticket price and arrival time in a public transportation network. Public transit fare structures are often a combination of various fare strategies such as, e.g., distance-based fares, zone-based fares or flat fares. The rules that determine the actual ticket price are often very complex. Accordingly, fare structures are notoriously difficult to model as it is in general not sufficient to simply assign costs to arcs in a routing graph. Research into POEAP is scarce and usually either relies on heuristics or only considers restrictive fare models that are too limited to cover the full scope of most real-world applications. We therefore introduce conditional fare networks (CFNs), the first framework for representing a large number of real-world fare structures. We show that by relaxing label domination criteria, CFNs can be used as a building block in label-setting multi-objective shortest path algorithms. By the nature of their extensive modeling capabilities, optimizing over CFNs is NP-hard. However, we demonstrate that adapting the multi-criteria RAPTOR (MCRAP) algorithm for CFNs yields an algorithm capable of solving POEAP to optimality in less than 400 ms on average on a real-world data set. By restricting the size of the Pareto-set, running times are further reduced to below 10 ms.
    Language: English
    Type: article , doc-type:article
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  • 139
    Publication Date: 2024-02-27
    Language: English
    Type: incollection , doc-type:Other
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  • 140
    Publication Date: 2024-02-27
    Language: English
    Type: incollection , doc-type:Other
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  • 141
    Publication Date: 2024-02-27
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 142
    Publication Date: 2024-02-27
    Language: English
    Type: article , doc-type:article
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  • 143
    Publication Date: 2024-03-18
    Description: Modeling social systems and studying their dynamical behavior plays an important role in many fields of research. Agent-based modeling provides a high degree of detail into artificial societies by describing the model from the perspective of the agents. The interactions of agents, often characterized by simple rules, lead to complex, time-evolving patterns. Their understanding is of great importance, e.g., for predicting and influencing epidemics. Analysis and simulation, however, often becomes prohibitively time-consuming when the number of agents or the time scale of interest is large. Therefore, this thesis is devoted to learn significantly reduced models of large-scale agent-based systems from simulation data. We show how data-driven methods based on transfer operators can be used to find reduced models represented by ordinary or stochastic differential equations that describe the dynamical behavior of larger groups or entire populations and thus enable the analysis and prediction of agent-based systems. To this end, we first present an extension of EDMD (extended dynamic mode decomposition) called gEDMD to approximate the Koopman generator from data. This method can be used to compute eigenfunctions, eigenvalues, and modes of the generator, as well as for system identification and model reduction of both deterministic and non-deterministic dynamical systems. Secondly, we analyze the long-term behavior of certain agent-based models and their pathwise approximations by stochastic differential equations for large numbers of agents using transfer operators. We show that, under certain conditions, the transfer operator approach connects the pathwise approximations on finite time scales with methods for describing the behavior on possibly exponentially long time scales. As a consequence, we can use the finite-time, pathwise approximations to characterize metastable behavior on long time scales using transfer operators. This can significantly reduce the computational cost. The third part addresses the data-driven model reduction since in many cases no analytical limit models are known or existent. We show how the Koopman operator theory can be used to infer the governing equations of agent-based systems directly from simulation data. Using benchmark problems, we demonstrate that for sufficiently large population sizes the data-driven models agree well with analytical limit equations and, moreover, that the reduced models allow predictions even in cases far from the limit or when no limit equations are known. Lastly, we demonstrate the potential of the presented approach. We present an ansatz for the multi-objective optimization of agent-based systems with the help of data-driven surrogate models based on the Koopman generator. In particular, when limit models are unknown or non-existent, this approach makes multi-objective optimization problems solvable that would otherwise be computationally infeasible due to very expensive objective functions.
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 144
    Publication Date: 2024-03-21
    Description: Our theoretical study concerns an urea-urease-based pH oscillator confined to giant lipid vesicles. Under suitable conditions, differential transport of urea and hydrogen ion across the unilamellar vesicle membrane periodically resets the pH clock that switches the system from acid to basic, resulting in self-sustained oscillations. We analyse the structure of the limit cycle, which controls the dynamics for giant vesicles and dominates the strongly stochastic oscillations in small vesicles of submicrometer size. To this end, we derive reduced models, amenable to analytic treatments, and show that the accuracy of predictions, including the period of oscillations, is highly sensitive to the choice of the reduction scheme. In particular, we suggest an accurate two-variable model and show its equivalence to a three-variable model that admits an interpretation in terms of a chemical reaction network. The accurate description of a single pH oscillator appears crucial for rationalizing experiments and understanding communication of vesicles and synchronization of rhythms.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 145
    Publication Date: 2024-04-05
    Description: Source code and novel dataset of basking shark head skeletons facilitating the reproduction of the results presented in 'A Kendall Shape Space Approach to 3D Shape Estimation from 2D Landmarks' - ECCV 2022.
    Language: English
    Type: software , doc-type:Other
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  • 146
    Publication Date: 2024-04-05
    Description: 3D shapes provide substantially more information than 2D images. However, the acquisition of 3D shapes is sometimes very difficult or even impossible in comparison with acquiring 2D images, making it necessary to derive the 3D shape from 2D images. Although this is, in general, a mathematically ill-posed problem, it might be solved by constraining the problem formulation using prior information. Here, we present a new approach based on Kendall’s shape space to reconstruct 3D shapes from single monocular 2D images. The work is motivated by an application to study the feeding behavior of the basking shark, an endangered species whose massive size and mobility render 3D shape data nearly impossible to obtain, hampering understanding of their feeding behaviors and ecology. 2D images of these animals in feeding position, however, are readily available. We compare our approach with state-of-the-art shape-based approaches both on human stick models and on shark head skeletons. Using a small set of training shapes, we show that the Kendall shape space approach is substantially more robust than previous methods and always results in plausible shapes. This is essential for the motivating application in which specimens are rare and therefore only few training shapes are available.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 147
    Publication Date: 2024-04-05
    Language: English
    Type: article , doc-type:article
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  • 148
    Publication Date: 2024-04-05
    Description: Basking sharks are thought to be one of the most efficient filter-feeding fish in terms of the throughput of water filtered through their gills. Details about the underlying morphology of their branchial region have not been studied due to various challenges in acquiring real-world data. The present thesis aims to facilitate this, by developing a mathematical shape model which constructs the 3D structure of the head skeleton of a basking shark using annotated landmarks on a single 2D image. This is an ill-posed problem as estimating the depth of a 3D object from a single 2D view is, in general, not possible. To reduce this ambiguity, we create a set of pre-defined training shapes in 3D from CT scans of basking sharks. First, the damaged structures of the sharks in the scans are corrected via solving a set of optimization problems, before using them as accurate 3D representations of the object. Then, two approaches are employed for the 2D-to-3D shape fitting problem–an Active Shape Model approach and a Kendall’s Shape Space approach. The former represents a shape as a point on a high-dimensional Euclidean space, whereas the latter represents a shape as an equivalence class of points in this Euclidean space. Kendall’s shape space approach is a novel technique that has not yet been applied in this context, and a comprehensive comparison of the two approaches suggests this approach to be superior for the problem at hand. This can be credited to an improved interpolation of the training shapes.
    Description: Riesenhaie zählen zu den effizientesten Filtrierern hinsichtlich des durch die Kiemen gefilterten Wasservolumens. Die Kiemenregion dieser Tiere besitzt eine markante Morphologie, die jedoch bisher nicht umfassend erforscht werden konnte, da es schwierig ist, reale Daten dieser Tiere zu erheben. Die vorliegende Arbeit zielt darauf ab, dies durch die Entwicklung eines mathematischen Formmodels zu ermöglichen, das es erlaubt, die 3D-Struktur des Schädelskeletts anhand von Landmarken, die auf einem 2D-Bild platziert werden, zu rekonstruieren. Die hierzu benötigte Tiefenbestimmung der Landmarken aus einer 2D-Projektion ist ein unterbestimmtes Problem. Wir lösen dies durch die Hinzunahme von Trainingsformen, welche wir aus CT-Scans von Riesenhaien gewinnen. Der Zustand der tomografierten Exemplare erfordert jedoch einen vorhergehenden Korrekturschritt, den wir mit Hilfe eines Optimierungsansatzes lösen, bevor die extrahierten Strukturen als 3D-Trainingsformen dienen können. Um die 3D-Struktur des Schädelskelettes aus 2D-Landmarken zu rekonstruieren, vergleichen wir zwei Ansätze – den sogenannten Active-Shape-Model (ASM)-Ansatz und einen Ansatz basierend auf Kendalls Formenraum. Während eine Form des ASM-Ansatzes durch einen Punkt in einem hochdimensionalen Euklidischen Raum repräsentiert ist, repräsentiert eine Form im Kendall-Formenraum eine Äquivalenzklasse von Punkten des Euklidischen Raumes. Die Anwendung des Kendall-Formenraumes für das beschriebene Problem ist neu und ein umfassender Vergleich der Methoden hat ergeben, dass dieser Ansatz für die spezielle Anwendung zu besseren Ergebnissen führt. Wir führen dies auf die überlegene Interpolation der Trainingsformen in diesem Raum zurück.
    Language: English
    Type: masterthesis , doc-type:masterThesis
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  • 149
    Publication Date: 2024-04-26
    Description: This work presents an innovative short to mid-term forecasting model that analyzes nonlinear complex spatial and temporal dynamics in energy networks under demand and supply balance constraints using Network Nonlinear Time Series (TS) and Mathematical Programming (MP) approach. We address three challenges simultaneously, namely, the adjacency matrix is unknown; the total amount in the network has to be balanced; dependence is unnecessarily linear. We use a nonparametric approach to handle the nonlinearity and estimate the adjacency matrix under the sparsity assumption. The estimation is conducted with the Mathematical Optimisation method. We illustrate the accuracy and effectiveness of the model on the example of the natural gas transmission network of one of the largest transmission system operators (TSOs) in Germany, Open Grid Europe. The obtained results show that, especially for shorter forecasting horizons, the proposed method outperforms all considered benchmark models, improving the average nMAPE for 5.1% and average RMSE for 79.6% compared to the second-best model. The model is capable of capturing the nonlinear dependencies in the complex spatial-temporal network dynamics and benefits from both sparsity assumption and the demand and supply balance constraint.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 150
    Publication Date: 2024-04-26
    Language: English
    Type: article , doc-type:article
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  • 151
    Publication Date: 2024-04-26
    Description: Mixed-integer linear programming (MILP) methods have been applied widely to optimal design of energy supply systems. A hierarchical MILP method has been proposed to solve such optimal design problems efficiently. In addition, some strategies have been proposed to enhance the computation efficiency furthermore. As one of the strategies, a method of reducing model by time aggregation has been proposed to search design candidates efficiently in the relaxed optimal design problem at the upper level. In this paper, the hierarchical MILP method with the strategies is extendedly applied to the optimal design of energy supply systems with storage units. Especially, the method of reducing model is extended by aggregating both representative days and sampling times separately in consideration of the characteristics of energy storage units. A case study is conducted on the optimal design of a cogeneration system with a thermal storage tank. Through the study, it turns out the hierarchical MILP method is effective to derive the optimal solutions in short computation times. It also turns out that the model reduction with day and time aggregations is effective to shorten the computation times furthermore when the number of candidates for equipment capacities is relatively small.
    Language: English
    Type: article , doc-type:article
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  • 152
    Publication Date: 2024-04-26
    Description: In designing energy supply systems, it is important to consider the uncertainty in energy demands, evaluate the robustness in some performance criteria, and heighten the robustness. A robust optimal design method has been previously proposed to maximize the robustness in a single performance criterion against the uncertainty in energy demands based on a mixed-integer linear model. In this paper, as a preliminary step toward multiobjective robust optimal design, a method of evaluating robustness in multiple performance criteria against the uncertainty in energy demands is proposed based on a mixed-integer linear model. The problems of evaluating the robustness in the performance criteria are formulated as bilevel mixed-integer linear programming (MILP) ones. They are solved by evaluating lower and upper bounds for the maximum regrets in the performance criteria alternately and repeatedly with the aid of a solution method based on reformulation and decomposition. In addition, for the purpose of applying the proposed method to practical problems, a hierarchical MILP method is used to efficiently solve some MILP problems in the solution process. Through a case study on a cogeneration system, the robustness in the annual total cost and primary energy consumption is evaluated and its trade-off relationship is clarified.
    Language: English
    Type: article , doc-type:article
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  • 153
    Publication Date: 2024-04-26
    Description: With annual consumption of approx. 95 billion cubic meters and similar amounts of gas just transshipped through Germany to other EU states, Germany’s gas transport system plays a vital role in European energy supply. The complex, more than 40,000 km long high-pressure transmission network is controlled by several transmission system operators (TSOs) whose main task is to provide security of supply in a cost-efficient way. Given the slow speed of gas flows through the gas transmission network pipelines, it has been an essential task for the gas network operators to enhance the forecast tools to build an accurate and effective gas flow prediction model for the whole network. By incorporating the recent progress in mathematical programming and time series modeling, we aim to model natural gas network and predict gas in- and out-flows at multiple supply and demand nodes for different forecasting horizons. Our model is able to describe the dynamics in the network by detecting the key nodes, which may help to build an optimal management strategy for transmission system operators.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 154
    Publication Date: 2024-04-26
    Description: In designing energy supply systems, it is important to consider the uncertainty in energy demands, evaluate the robustness in some performance criteria, and heighten the robustness. A robust optimal design method has been previously proposed to maximize the robustness in a single performance criterion against the uncertainty in energy demands based on a mixed-integer linear model. In this paper, as a preliminary step toward multiobjective robust optimal design, a method of evaluating robustness in multiple performance criteria against the uncertainty in energy demands is proposed based on a mixed-integer linear model. The problems of evaluating the robustness in the performance criteria are formulated as bilevel mixed-integer linear programming (MILP) ones. They are solved by evaluating lower and upper bounds for the maximum regrets in the performance criteria alternately and repeatedly with the aid of a solution method based on reformulation and decomposition. In addition, for the purpose of applying the proposed method to practical problems, a hierarchical MILP method is used to efficiently solve some MILP problems in the solution process. Through a case study on a cogeneration system, the robustness in the annual total cost and primary energy consumption is evaluated and its trade-off relationship is clarified. As a result, it turns out how the values of these performance criteria are close to the optimal ones in relation to the uncertainty in energy demands. This work will be an important step toward developing a multiobjective robust optimal design method.
    Language: English
    Type: article , doc-type:article
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  • 155
    Publication Date: 2024-04-26
    Description: Mixed-integer linear programming (MILP) methods have been applied widely to optimal design of energy supply systems. A hierarchical MILP method has been proposed to solve such optimal design problems efficiently. In addition, some strategies have been proposed to enhance the computation efficiency furthermore. As one of the strategies, a method of reducing model by time aggregation has been proposed to search design candidates efficiently in the relaxed optimal design problem at the upper level. In this paper, the hierarchical MILP method with the strategies is extendedly applied to the optimal design of energy supply systems with storage units. Especially, the method of reducing model is extended by aggregating both representative days and sampling times separately in consideration of the characteristics of energy storage units. A case study is conducted on the optimal design of a cogeneration system with a thermal storage tank. Through the study, it turns out the hierarchical MILP method is effective to derive the optimal solutions in short computation times. It also turns out that the model reduction with day and time aggregations is effec- tive to shorten the computation times furthermore when the number of candidates for equipment capacities is relatively small.
    Language: English
    Type: article , doc-type:article
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  • 156
    Publication Date: 2024-04-26
    Description: The stability of a flow in porous media relates to the velocity rate of injecting and withdrawing natural gases inside porous storage. We thus aim to analyze the stability of flows in porous media to accelerate the energy transition process. This research examines a flow model of a tangential--velocity discontinuity with porosity and viscosity changes in a three-dimensional (3D) compressible medium because of a co-existence of different gases in a storage. The fluids are assumed to move in a relative motion where the plane y=0 is a tangential-velocity discontinuity surface. We obtain that the critical value of the Mach number to stabilize a tangential discontinuity surface of flows via porous media is smaller than the one of flows in a plane. The critical value of the Mach number M to stabilize a discontinuity surface of the 3D flow is different by a factor |cosθ| compared to the two-dimensional (2D) flow. Here, θ is the angle between velocity and wavenumber vectors. Our results also show that the flow model with viscosity and porosity effects is stable faster than those without these terms. Our analysis is done for both infinite and finite flows. The effect of solid walls along the flow direction could suppress the instability, i.e., the tangential-discontinuity surface is stabilized faster
    Language: English
    Type: article , doc-type:article
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  • 157
    Publication Date: 2024-05-16
    Description: While spectral clustering algorithms for undirected graphs are well established and have been successfully applied to unsupervised machine learning problems ranging from image segmentation and genome sequencing to signal processing and social network analysis, clustering directed graphs remains notoriously difficult. Two of the main challenges are that the eigenvalues and eigenvectors of graph Laplacians associated with directed graphs are in general complex-valued and that there is no universally accepted definition of clusters in directed graphs. We first exploit relationships between the graph Laplacian and transfer operators and in particular between clusters in undirected graphs and metastable sets in stochastic dynamical systems and then use a generalization of the notion of metastability to derive clustering algorithms for directed and time-evolving graphs. The resulting clusters can be interpreted as coherent sets, which play an important role in the analysis of transport and mixing processes in fluid flows.
    Language: English
    Type: article , doc-type:article
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  • 158
    Publication Date: 2024-05-30
    Description: The segmentation of cavities in three-dimensional images of arbitrary objects is a difficult problem since the cavities are usually connected to the outside of the object without any difference in image intensity. Hence, the information whether a voxel belongs to a cavity or the outside needs to be derived from the ambient space. If a voxel is enclosed by object material, it is very likely that this voxel belongs to a cavity. However, there are dense structures where a voxel might still belong to the outside even though it is surrounded to a large degree by the object. This is, for example, the case for coral colonies. Therefore, additional information needs to be considered to distinguish between those cases. In this paper, we introduce the notion of ambient curvature, present an efficient way to compute it, and use it to segment coral polyp cavities by integrating it into the ambient occlusion framework. Moreover, we combine the ambient curvature with other ambient information in a Gaussian mixture model, trained from a few user scribbles, resulting in a significantly improved cavity segmentation. We showcase the superiority of our approach using four coral colonies of very different morphological types. While in this paper we restrict ourselves to coral data, we believe that the concept of ambient curvature is also useful for other data. Furthermore, our approach is not restricted to curvature but can be easily extended to exploit any properties given on an object's surface, thereby adjusting it to specific applications.
    Language: English
    Type: article , doc-type:article
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  • 159
    Publication Date: 2024-05-31
    Description: While energy-intensive industries like the steel industry plan to switch to renewable energy sources, other industries, such as the cement industry, have to rely on carbon capture storage and utilization technologies to reduce the inevitable carbon dioxide (CO2) emissions of their production processes. In this context, we investigate the problem of finding optimal pipeline diameters from a discrete set of diameters for a tree-shaped network transporting captured CO2 from multiple sources to a single sink. The general problem of optimizing arc capacities in potential-based fluid networks is a challenging mixed-integer nonlinear program. Additionally, the behaviour of CO2 is highly sensitive and nonlinear regarding temperature and pressure changes. We propose an iterative algorithm splitting the problem into two parts: a) the pipe-sizing problem under a fixed supply scenario and temperature distribution and b) the thermophysical modelling including mixing effects, the Joule-Thomson effect, and heat exchange with the surrounding environment. We show the effectiveness of our approach by applying our algorithm to a real-world network planning problem for a CO2 network in Western Germany.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 160
  • 161
    Publication Date: 2024-06-13
    Description: Analytical approximations of the macroscopic behavior of agent-based models (e.g. via mean-field theory) often introduce a significant error, especially in the transient phase. For an example model called continuous-time noisy voter model, we use two data-driven approaches to learn the evolution of collective variables instead. The first approach utilizes the SINDy method to approximate the macroscopic dynamics without prior knowledge, but has proven itself to be not particularly robust. The second approach employs an informed learning strategy which includes knowledge about the agent-based model. Both approaches exhibit a considerably smaller error than the conventional analytical approximation.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 162
    Publication Date: 2024-07-08
    Description: This repository contains triangle meshes of the shadow-recieving surfaces of 13 ancient sundials; three of them are from Greece and 10 from Italy. The meshes are in correspondence.
    Language: English
    Type: researchdata , doc-type:ResearchData
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  • 163
    Publication Date: 2024-07-12
    Description: The locality of solution features in cardiac electrophysiology simulations calls for adaptive methods. Due to the overhead incurred by established mesh refinement and coarsening, however, such approaches failed in accelerating the computations. Here we investigate a different route to spatial adaptivity that is based on nested subset selection for algebraic degrees of freedom in spectral deferred correction methods. This combination of algebraic adaptivity and iterative solvers for higher order collocation time stepping realizes a multirate integration with minimal overhead. This leads to moderate but significant speedups in both monodomain and cell-by-cell models of cardiac excitation, as demonstrated at four numerical examples.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 164
    Book
    Book
    New York ; London :Routledge, Taylor & Francis Group,
    Title: ¬The¬ Routledge companion to digital humanities and art history /
    Contributer: Brown, Kathryn
    Publisher: New York ; London :Routledge, Taylor & Francis Group,
    Year of publication: 2022
    Pages: 524 Seiten
    ISBN: 978-1-032-33639-8
    Type of Medium: Book
    Language: English
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  • 165
    Book
    Book
    Sebastopol ; Boston :O'Reilly Media,
    Title: Terraform : up and running : writing infrastructure as code
    Author: Brikman, Yevgeniy
    Edition: 3rd edition
    Publisher: Sebastopol ; Boston :O'Reilly Media,
    Year of publication: 2022
    Pages: 459 Seiten
    ISBN: 978-1-0981-1674-3
    Type of Medium: Book
    Language: English
    Keywords: Cloud computing ; Operating systems (Computers) ; Software
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  • 166
    Title: ¬The¬ future of enriched, linked, open and filtered metadata : making sense of IFLA LRM, RDA, linked data and BIBFRAME
    Author: Alemu, Getaneh
    Publisher: London :Facet Publishing,
    Year of publication: 2022
    Pages: 222 Seiten
    ISBN: 978-1-78330-492-9 , 978-1-78330-494-3
    Type of Medium: Book
    Language: English
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  • 167
    Title: Discovering modern C++ : an intensive course for scientists, engineers, and programmers
    Author: Gottschling, Peter
    Edition: 2nd edition
    Year of publication: 2022
    Pages: 576 Seiten
    Series Statement: C++ in-depth series
    ISBN: 978-0-13-667764-2
    Type of Medium: Book
    Language: English
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  • 168
    Book
    Book
    Shelter Island, NY :Manning Publications,
    Title: Deep learning with Python /
    Author: Chollet, François
    Edition: Second edition
    Publisher: Shelter Island, NY :Manning Publications,
    Year of publication: 2022
    Pages: 400 Seiten
    ISBN: 978-1-61729-686-4
    Type of Medium: Book
    Language: English
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  • 169
    Book
    Book
    Oxford :Oxford University Press,
    Title: Introduction to nanophotonics /
    Author: Benisty, Henri
    Contributer: Greffet, Jean-Jacques , Lalanne, Philippe
    Publisher: Oxford :Oxford University Press,
    Year of publication: 2022
    Pages: xiv, 655 Seiten
    ISBN: 978-0-19-878613-9
    Type of Medium: Book
    Language: English
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  • 170
    Book
    Book
    XML Press,
    Title: Schematron : a language for validating XML
    Author: Siegel, Erik
    Publisher: XML Press,
    Year of publication: 2022
    Pages: 272 SeitenXML Press
    ISBN: 978-1-937434-80-9
    Type of Medium: Book
    Language: English
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  • 171
    Title: Networks of Care : Politiken des (Er)haltens und (Ent)sorgens
    Author: Schäffler, Anna
    Contributer: Schäfer, Friederike , Buurman, Nanne , Neue Gesellschaft für Bildende Kunst / Arbeitsgruppe Networks of Care
    Edition: 1. Auflage
    Publisher: Berlin :nGbK,
    Year of publication: 2022
    Pages: 178 Seiten
    ISBN: 978-3-938515-95-2
    Type of Medium: Book
    Language: German , English
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  • 172
    Online Resource
    Online Resource
    Chicago :Association of College and Research Libraries,
    Title: ¬The¬ rise of AI : implications and applications of artificial intelligence in academic libraries
    Author: Hervieux, Sandy
    Contributer: Wheatley, Amanda
    Publisher: Chicago :Association of College and Research Libraries,
    Year of publication: 2022
    Pages: 1 Online-Ressource (XII, 207 Seiten)
    ISBN: 978-0-8389-3760-0
    Type of Medium: Online Resource
    Language: English
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  • 173
    Title: Advanced reduced order methods and applications in computational fluid dynamics /; 27
    Author: Rozza, Gianluigi
    Contributer: Stabile, Giovanni , Ballarin, Francesco
    Publisher: Philadelphia :SIAM, Society for Industrial and Applied Mathematics,
    Year of publication: 2022
    Pages: 466 Seiten
    Series Statement: Computational science & engineering 27
    ISBN: 978-1-61197-725-7
    Type of Medium: Book
    Language: English
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  • 174
    Publication Date: 2020-08-05
    Description: Solving mixed-integer nonlinear programs (MINLPs) to global optimality efficiently requires fast solvers for continuous sub-problems. These appear in, e.g., primal heuristics, convex relaxations, and bound tightening methods. Two of the best performing algorithms for these sub-problems are Sequential Quadratic Programming (SQP) and Interior Point Methods. In this paper we study the impact of different SQP and Interior Point implementations on important MINLP solver components that solve a sequence of similar NLPs. We use the constraint integer programming framework SCIP for our computational studies.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 175
    Publication Date: 2022-01-07
    Description: Parallel in time methods for solving initial value problems are a means to increase the parallelism of numerical simulations. Hybrid parareal schemes interleaving the parallel in time iteration with an iterative solution of the individual time steps are among the most efficient methods for general nonlinear problems. Despite the hiding of communication time behind computation, communication has in certain situations a significant impact on the total runtime. Here we present strict, yet no sharp, error bounds for hybrid parareal methods with inexact communication due to lossy data compression, and derive theoretical estimates of the impact of compression on parallel efficiency of the algorithms. These and some computational experiments suggest that compression is a viable method to make hybrid parareal schemes robust with respect to low bandwidth setups.
    Language: English
    Type: article , doc-type:article
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  • 176
  • 177
  • 178
    Publication Date: 2020-08-05
    Description: We investigate new convex relaxations for the pooling problem, a classic nonconvex production planning problem in which input materials are mixed in intermediate pools, with the outputs of these pools further mixed to make output products meeting given attribute percentage requirements. Our relaxations are derived by considering a set which arises from the formulation by considering a single product, a single attibute, and a single pool. The convex hull of the resulting nonconvex set is not polyhedral. We derive valid linear and convex nonlinear inequalities for the convex hull, and demonstrate that different subsets of these inequalities define the convex hull of the nonconvex set in three cases determined by the parameters of the set. Computational results on literature instances and newly created larger test instances demonstrate that the inequalities can significantly strengthen the convex relaxation of the pq-formulation of the pooling problem, which is the relaxation known to have the strongest bound.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 179
    Publication Date: 2018-10-01
    Description: Computers, servers and supercomputers with more than one GPU become more and more common. To fully utilize such systems the application needs to be aware of the additional GPUs. E.g., computational workload needs to be distributed across the GPUs. Along with that goes data movement as well as communication. Recently, NVIDIA introduced new features, Unified Memory and Cooperative Groups, that enable programmers to extend their applications with multi-GPU capabilities. In this thesis the aforementioned features are presented in detail and evaluated in the context of the GPU molecular dynamics simulation HAL's MD package on the latest NVIDIA GPU architecture Pascal. A hotspot analysis with the NVIDIA Visual Profiler identified the radix sort as a major hotspot within HAL's MD package. This thesis presents an approach towards a multi-GPU implementation of radix sort. The individual kernels are analysed and an implementation is discussed. Then, the radix sort is transformed into a multi-GPU implementation kernel per kernel. For each step the individual runtime measurements and bottlenecks are presented to analyse the approach. A general sequence diagram of the implementation shows how the individual parts interact with each other. The outlook discusses the further development of HAL's MD package, especially the force computation for multi-GPU which has not been covered in this thesis.
    Description: Computer, Server und Supercomputer mit mehr als einer GPU sind immer häufiger zu finden. Um solche Systeme komplett ausnutzen zu können, müssen Anwendung für die Verwendung mehrerer GPUs angepasst werden. Z.B. müssen die Berechnungen zwischen den GPUs verteilt werden. Damit einher gehen die Kommunikation zwischen den GPUs sowie der Austausch der Daten. Mit Unified Memory und Cooperative Groups hat NVIDIA zwei neue Funktionen vorgestellt, damit Programmierer ihre Anwendungen einfach an Multi-GPU Systeme anpassen können. Im Rahmen dieser Arbeit werden die oben genannten Funktionen im Detail vorgestellt und anhand der Molekulardynamiksimulation HAL's MD package auf der neuesten NVIDIA GPU Architektur Pascal evaluiert. Eine Hotspot Analyse von HAL's MD package mit dem NVIDIA Visual Profiler hat den Radix Sort als einen großen Hotspot identifiziert. Daher stellt diese Arbeit eine Multi-GPU Implementierung für Radix Sort vor. Dabei werden die einzelnen Kernel Schritt für Schritt vorgestellt und ihre Implementierung, insbesondere Laufzeiten und Probleme bei der Umsetzung, im Detail diskutiert. Ein Sequenzdiagramm der einzelnen Teile von Radix Sort zeigt dabei, wie die einzelnen Teile in der Multi-GPU Implementierung zusammenarbeiten. Abschließend wird, ausgehend von den Ergebnissen, die zukünftige Entwicklung von HAL's MD package unter besonderen Berücksichtigung einer vollständigen Multi-GPU Molekulardynamiksimulation betrachtet.
    Language: English
    Type: masterthesis , doc-type:masterThesis
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  • 180
    Publication Date: 2019-01-30
    Description: Small-molecule oxoanions are often imprinted noncovalently as carboxylates into molecularly imprinted polymers (MIPs), requiring the use of an organic counterion. Popular species are either pentamethylpiperidine (PMP) as a protonatable cation or tetraalkylammonium (TXA) ions as permanent cations. The present work explores the influence of the TXA as a function of their alkyl chain length, from methyl to octyl, using UV/vis absorption, fluorescence titrations, and HPLC as well as MD simulations. Protected phenylalanines (Z-L/D-Phe) served as templates/analytes. While the influence of the counterion on the complex stability constants and anion-induced spectral changes shows a monotonous trend with increasing alkyl chain length at the prepolymerization stage, the cross-imprinting/rebinding studies showed a unique pattern that suggested the presence of adaptive cavities in the MIP matrix, related to the concept of induced fit of enzyme–substrate interaction. Larger cavities formed in the presence of larger counterions can take up pairs of Z-x-Phe and smaller TXA, eventually escaping spectroscopic detection. Correlation of the experimental data with the MD simulations revealed that counterion mobility, the relative distances between the three partners, and the hydrogen bond lifetimes are more decisive for the response features observed than actual distances between interacting atoms in a complex or the orientation of binding moieties. TBA has been found to yield the highest imprinting factor, also showing a unique dual behavior regarding the interaction with template and fluorescent monomer. Finally, interesting differences between both enantiomers have been observed in both theory and experiment, suggesting true control of enantioselectivity. The contribution concludes with suggestions for translating the findings into actual MIP development.
    Language: English
    Type: article , doc-type:article
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  • 181
    Publication Date: 2019-01-24
    Language: English
    Type: article , doc-type:article
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  • 182
  • 183
    Publication Date: 2020-03-19
    Description: Computing the Hierarchical Equations of Motion (HEOM) is by itself a challenging problem, and so is writing portable production code that runs efficiently on a variety of architectures while scaling from PCs to supercomputers. We combined both challenges to push the boundaries of simulating quantum systems, and to evaluate and improve methodologies for scientific software engineering. Our contributions are threefold: We present the first distributed memory implementation of the HEOM method (DM-HEOM), we describe an interdisciplinary development workflow, and we provide guidelines and experiences for designing distributed, performance-portable HPC applications with MPI-3, OpenCL and other state-of-the-art programming models. We evaluated the resulting code on multi- and many-core CPUs as well as GPUs, and demonstrate scalability on a Cray XC40 supercomputer for the PS I molecular light harvesting complex.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 184
    Publication Date: 2021-01-22
    Description: We study the problem of finding subpaths with high demand in a given network that is traversed by several users. The demand of a subpath is the number of users who completely cover this subpath during their trip. Especially with large instances, an efficient algorithm for computing all subpaths' demands is necessary. We introduce a path-graph to prevent multiple generations of the same subpath and give a recursive approach to compute the demands of all subpaths. Our runtime analysis shows, that the presented approach compares very well against the theoretical minimum runtime.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 185
    Publication Date: 2021-01-22
    Description: The problem of allocating operating rooms (OR) to surgical cases is a challenging task, involving both combinatorial aspects and uncertainty handling. We formulate this problem as a parallel machines scheduling problem, in which job durations follow a lognormal distribution, and a fixed assignment of jobs to machines must be computed. We propose a cutting-plane approach to solve the robust counterpart of this optimization problem. To this end, we develop an algorithm based on fixed-point iterations that identifies worst-case scenarios and generates cut inequalities. The main result of this article uses Hilbert's projective geometry to prove the convergence of this procedure under mild conditions. We also propose two exact solution methods for a similar problem, but with a polyhedral uncertainty set, for which only approximation approaches were known. Our model can be extended to balance the load over several planning periods in a rolling horizon. We present extensive numerical experiments for instances based on real data from a major hospital in Berlin. In particular, we find that: (i) our approach performs well compared to a previous model that ignored the distribution of case durations; (ii) compared to an alternative stochastic programming approach, robust optimization yields solutions that are more robust against uncertainty, at a small price in terms of average cost; (iii) the \emph{longest expected processing time first} (LEPT) heuristic performs well and efficiently protects against extreme scenarios, but only if a good prediction model for the durations is available. Finally, we draw a number of managerial implications from these observations.
    Language: English
    Type: article , doc-type:article
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  • 186
    Publication Date: 2020-08-05
    Description: We consider the Cumulative Scheduling Problem (CuSP) in which a set of $n$ jobs must be scheduled according to release dates, due dates and cumulative resource constraints. In constraint programming, the CuSP is modeled as the cumulative constraint. Among the most common propagation algorithms for the CuSP there is energetic reasoning (Baptiste et al., 1999) with a complexity of O(n^3) and edge-finding (Vilim, 2009) with O(kn log n) where k 〈= n is the number of different resource demands. We consider the complete versions of the propagators that perform all deductions in one call of the algorithm. In this paper, we introduce the energetic edge-finding rule that is a generalization of both energetic reasoning and edge-finding. Our main result is a complete energetic edge-finding algorithm with a complexity of O(n^2 log n) which improves upon the complexity of energetic reasoning. Moreover, we show that a relaxation of energetic edge-finding with a complexity of O(n^2) subsumes edge-finding while performing stronger propagations from energetic reasoning. A further result shows that energetic edge-finding reaches its fixpoint in strongly polynomial time. Our main insight is that energetic schedules can be interpreted as a single machine scheduling problem from which we deduce a monotonicity property that is exploited in the algorithms. Hence, our algorithms improve upon the strength and the complexity of energetic reasoning and edge-finding whose complexity status seemed widely untouchable for the last decades.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 187
    Publication Date: 2019-01-24
    Language: English
    Type: article , doc-type:article
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  • 188
    Publication Date: 2022-03-11
    Description: We investigate the relation between Hall’s theorem and Kőnig’s theorem in graphs and hypergraphs. In particular, we characterize the graphs satisfying a deficiency version of Hall’s theorem, thereby showing that this class strictly contains all Kőnig–Egerváry graphs. Furthermore, we give a generalization of Hall’s theorem to normal hypergraphs.
    Language: English
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  • 189
    Publication Date: 2019-04-10
    Language: English
    Type: article , doc-type:article
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  • 190
    Publication Date: 2021-03-16
    Description: Gene Regulatory Networks are powerful models for describing the mechanisms and dynamics inside a cell. These networks are generally large in dimension and seldom yield analytical formulations. It was shown that studying the conditional expectations between dimensions (vertices or species) of a network could lead to drastic dimension reduction. These conditional expectations were classically given by solving equations of motions derived from the Chemical Master Equation. In this paper we deviate from this convention and take an Algebraic approach instead. That is, we explore the consequences of conditional expectations being described by a polynomial function. There are two main results in this work. Firstly: if the conditional expectation can be described by a polynomial function, then coefficients of this polynomial function can be reconstructed using the classical moments. And secondly: there are dimensions in Gene Regulatory Networks which inherently have conditional expectations with algebraic forms. We demonstrate through examples, that the theory derived in this work can be used to develop new and effective numerical schemes for forward simulation and parameter inference. The algebraic line of investigation of conditional expectations has considerable scope to be applied to many different aspects of Gene Regulatory Networks; this paper serves as a preliminary commentary in this direction.
    Language: English
    Type: article , doc-type:article
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  • 191
    Publication Date: 2018-11-15
    Description: The paper investigates the efficient use of a linearly implicit stiff integrator for the numerical solution of density driven flow problems. Upon choosing a one-step method of extrapolation type (code LIMEX), the use of full Jacobians and reduced approximations are discussed. Numerical experiments include nonlinear density flow problems such as diffusion from a salt dome (2D), a (modified) Elder problem (3D), the saltpool benchmark (3D) and a real life salt dome problem (2D). The arising linear equations are solved using either a multigrid preconditioner from the software package UG4 or the sparse matrix solver SuperLU.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 192
    Publication Date: 2022-03-11
    Description: The perfect matching polytope, i.e. the convex hull of (incidence vectors of) perfect matchings of a graph is used in many combinatorial algorithms. Kotzig, Lovász and Plummer developed a decomposition theory for graphs with perfect matchings and their corresponding polytopes known as the tight cut decomposition which breaks down every graph into a number of indecomposable graphs, so called bricks. For many properties that are of interest on graphs with perfect matchings, including the description of the perfect matching polytope, it suffices to consider these bricks. A key result by Lovász on the tight cut decomposition is that the list of bricks obtained is the same independent of the choice of tight cuts made during the tight cut decomposition procedure. This implies that finding a tight cut decomposition is polynomial time equivalent to finding a single tight cut. We generalise the notions of a tight cut, a tight cut contraction and a tight cut decomposition to hypergraphs. By providing an example, we show that the outcome of the tight cut decomposition on general hypergraphs is no longer unique. However, we are able to prove that the uniqueness of the tight cut decomposition is preserved on a slight generalisation of uniform hypergraphs. Moreover, we show how the tight cut decomposition leads to a decomposition of the perfect matching polytope of uniformable hypergraphs and that the recognition problem for tight cuts in uniformable hypergraphs is polynomial time solvable.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 193
    Publication Date: 2021-10-22
    Description: In commodity transport networks such as natural gas, hydrogen and water networks, flows arise from nonlinear potential differences between the nodes, which can be represented by so-called "potential-driven" network models. When operators of these networks face increasing demand or the need to handle more diverse transport situations, they regularly seek to expand the capacity of their network by building new pipelines parallel to existing ones ("looping"). The paper introduces a new mixed-integer non-linear programming (MINLP) model and a new non-linear programming (NLP) model and compares these with existing models for the looping problem and related problems in the literature, both theoretically and experimentally. On this basis, we give recommendations about the circumstances under which a certain model should be used. In particular, it turns out that one of our novel models outperforms the existing models. Moreover, the paper is the first to include the practically relevant option that a particular pipeline may be looped several times.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 194
    Publication Date: 2022-03-14
    Description: The Ubiquity Generator (UG) is a general framework for the external parallelization of mixed integer programming (MIP) solvers. In this paper, we present ParaXpress, a distributed memory parallelization of the powerful commercial MIP solver FICO Xpress. Besides sheer performance, an important feature of Xpress is that it provides an internal parallelization for shared memory systems. When aiming for a best possible performance of ParaXpress on a supercomputer, the question arises how to balance the internal Xpress parallelization and the external parallelization by UG against each other. We provide computational experiments to address this question and we show computational results for running ParaXpress on a Top500 supercomputer, using up to 43,344 cores in parallel.
    Language: English
    Type: article , doc-type:article
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  • 195
    Publication Date: 2020-03-11
    Description: Mathematical models for bioregulatory networks can be based on different formalisms, depending on the quality of available data and the research question to be answered. Discrete boolean models can be constructed based on qualitative data, which are frequently available. On the other hand, continuous models in terms of ordinary differential equations (ODEs) can incorporate time-series data and give more detailed insight into the dynamics of the underlying system. A few years ago, a method based on multivariate polynomial interpolation and Hill functions has been developed for an automatic conversion of boolean models to systems of ordinary differential equations. This method is frequently used by modellers in systems biology today, but there are only a few results available about the conservation of mathematical structures and properties across the formalisms. Here, we consider subsets of the phase space where some components stay fixed, called trap spaces, and demonstrate how boolean trap spaces can be linked to invariant sets in the continuous state space. This knowledge is of practical relevance since finding trap spaces in the boolean setting, which is relatively easy, allows for the construction of reduced ODE models.
    Language: English
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  • 196
    Publication Date: 2020-08-05
    Description: Let $G$ be a directed acyclic graph with $n$ arcs, a source $s$ and a sink $t$. We introduce the cone $K$ of flow matrices, which is a polyhedral cone generated by the matrices $1_P 1_P^T \in R^{n\times n}$, where $1_P\in R^n$ is the incidence vector of the $(s,t)$-path $P$. Several combinatorial problems reduce to a linear optimization problem over $K$. This cone is intractable, but we provide two convergent approximation hierarchies, one of them based on a completely positive representation of $K$. We illustrate this approach by computing bounds for a maximum flow problem with pairwise arc-capacities.
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 197
    Publication Date: 2020-08-05
    Description: Quadratic optimization problems (QPs) are ubiquitous, and solution algorithms have matured to a reliable technology. However, the precision of solutions is usually limited due to the underlying floating-point operations. This may cause inconveniences when solutions are used for rigorous reasoning. We contribute on three levels to overcome this issue. First, we present a novel refinement algorithm to solve QPs to arbitrary precision. It iteratively solves refined QPs, assuming a floating-point QP solver oracle. We prove linear convergence of residuals and primal errors. Second, we provide an efficient implementation, based on SoPlex and qpOASES that is publicly available in source code. Third, we give precise reference solutions for the Maros and Mészáros benchmark library.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 198
    Publication Date: 2020-08-05
    Description: Mixed integer programming is a versatile and valuable optimization tool. However, solving specific problem instances can be computationally demanding even for cutting-edge solvers. Such long running times are often significantly reduced by an appropriate change of the solver's parameters. In this paper we investigate "algorithm selection", the task of choosing among a set of algorithms the ones that are likely to perform best for a particular instance. In our case, we treat different parameter settings of the MIP solver SCIP as different algorithms to choose from. Two peculiarities of the MIP solving process have our special attention. We address the well-known problem of performance variability by using multiple random seeds. Besides solving time, primal dual integrals are recorded as a second performance measure in order to distinguish solvers that timed out. We collected feature and performance data for a large set of publicly available MIP instances. The algorithm selection problem is addressed by several popular, feature-based methods, which have been partly extended for our purpose. Finally, an analysis of the feature space and performance results of the selected algorithms are presented.
    Language: English
    Type: reportzib , doc-type:preprint
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  • 199
    Publication Date: 2019-05-10
    Description: Estimation of time of death based on a single measurement of body core temperature is a standard procedure in forensic medicine. Mechanistic models using simulation of heat transport promise higher accuracy than established phenomenological models in particular in nonstandard situations, but involve many not exactly known physical parameters. Identifying both time of death and physical parameters from multiple temperature measurements is one possibility to reduce the uncertainty significantly. In this paper, we consider the inverse problem in a Bayesian setting and perform both local and sampling-based uncertainty quantification, where proper orthogonal decomposition is used as model reduction for fast solution of the forward model. Based on the local uncertainty quantification, optimal design of experiments is performed in order to minimize the uncertainty in the time of death estimate for a given number of measurements. For reasons of practicability, temperature acquisition points are selected from a set of candidates in different spatial and temporal locations. Applied to a real corpse model, a significant accuracy improvement is obtained already with a small number of measurements.
    Language: English
    Type: article , doc-type:article
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  • 200
    Publication Date: 2022-03-14
    Language: English
    Type: incollection , doc-type:Other
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