@article{LindnerReisch2022, author = {Lindner, Niels and Reisch, Julian}, title = {An analysis of the parameterized complexity of periodic timetabling}, volume = {25}, journal = {Journal of Scheduling}, doi = {10.1007/s10951-021-00719-1}, pages = {157 -- 176}, year = {2022}, abstract = {Public transportation networks are typically operated with a periodic timetable. The periodic event scheduling problem (PESP) is the standard mathematical modeling tool for periodic timetabling. PESP is a computationally very challenging problem: For example, solving the instances of the benchmarking library PESPlib to optimality seems out of reach. Since PESP can be solved in linear time on trees, and the treewidth is a rather small graph parameter in the networks of the PESPlib, it is a natural question to ask whether there are polynomial-time algorithms for input networks of bounded treewidth, or even better, fixed-parameter tractable algorithms. We show that deciding the feasibility of a PESP instance is NP-hard even when the treewidth is 2, the branchwidth is 2, or the carvingwidth is 3. Analogous results hold for the optimization of reduced PESP instances, where the feasibility problem is trivial. Moreover, we show W[1]-hardness of the general feasibility problem with respect to treewidth, which means that we can most likely only accomplish pseudo-polynomial-time algorithms on input networks with bounded tree- or branchwidth. We present two such algorithms based on dynamic programming. We further analyze the parameterized complexity of PESP with bounded cyclomatic number, diameter, or vertex cover number. For event-activity networks with a special—but standard—structure, we give explicit and sharp bounds on the branchwidth in terms of the maximum degree and the carvingwidth of an underlying line network. Finally, we investigate several parameters on the smallest instance of the benchmarking library PESPlib.}, language = {en} } @misc{DittmannHaslerOltmanns2022, author = {Dittmann, Antje and Hasler, Tim and Oltmanns, Elias}, title = {Archivierungsstrategie f{\"u}r audiovisuelles Material}, doi = {10.12752/8591}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-85916}, year = {2022}, abstract = {Im Rahmen ihrer Strategie zur Langzeitarchivierung forscht die Deutsche Kinemathek in einer Kooperation mit dem Zuse-Institut Berlin (ZIB) an der digitalen Langzeitarchivierung von AV-Materialien. Ausgangspunkt des Projektes sind die enormen Dateigr{\"o}ßen und die heterogenen Dateiformate, die einem Werk und einer Fassung zugeordnet werden m{\"u}ssen. Die Verwendung von persistenten Identifikatoren stellt den L{\"o}sungsansatz dar.}, language = {de} } @article{PrasadTiwariRayetal.2022, author = {Prasad, Anup K. and Tiwari, Chandni and Ray, Sourav and Holden, Stephanie and Armstrong, David A. and Rosengren, K. Johan and Rodger, Alison and Panwar, Ajay S. and Martin, Lisandra L.}, title = {Secondary Structure Transitions for a Family of Amyloidogenic, Antimircobial Uperin 3 Peptides in Contact with Sodium Dodecyl Sulfate}, volume = {87}, journal = {ChemPlusChem}, doi = {10.1002/cplu.202100408}, pages = {e202100408}, year = {2022}, language = {en} } @article{MokhtariPattersonHoefling2022, author = {Mokhtari, Zahra and Patterson, Robert I. A. and H{\"o}fling, Felix}, title = {Spontaneous trail formation in populations of auto-chemotactic walkers}, volume = {24}, journal = {New Journal of Physics}, doi = {10.1088/1367-2630/ac43ec}, pages = {013012}, year = {2022}, language = {en} } @misc{RehfeldtKochShinano2022, author = {Rehfeldt, Daniel and Koch, Thorsten and Shinano, Yuji}, title = {Faster exact solution of sparse MaxCut and QUBO problems}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-85715}, year = {2022}, language = {en} } @misc{MasingLindnerBorndoerfer2022, author = {Masing, Berenike and Lindner, Niels and Bornd{\"o}rfer, Ralf}, title = {The Price of Symmetric Line Plans in the Parametric City}, issn = {1438-0064}, arxiv = {http://arxiv.org/abs/2201.09756}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-85648}, year = {2022}, abstract = {We consider the line planning problem in public transport in the Parametric City, an idealized model that captures typical scenarios by a (small) number of parameters. The Parametric City is rotation symmetric, but optimal line plans are not always symmetric. This raises the question to quantify the symmetry gap between the best symmetric and the overall best solution. For our analysis, we formulate the line planning problem as a mixed integer linear program, that can be solved in polynomial time if the solutions are forced to be symmetric. The symmetry gap is provably small when a specific Parametric City parameter is fixed, and we give an approximation algorithm for line planning in the Parametric City in this case. While the symmetry gap can be arbitrarily large in general, we show that symmetric line plans are a good choice in most practical situations.}, language = {en} } @misc{OPUS4-8560, title = {Annual Report 2020}, volume = {2020}, organization = {Konrad-Zuse-Zentrum f{\"u}r Informationstechnik Berlin}, issn = {0934-5892}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-85609}, pages = {90}, year = {2022}, language = {en} } @misc{OPUS4-8559, title = {Annual Report 2019}, volume = {2019}, organization = {Konrad-Zuse-Zentrum f{\"u}r Informationstechnik Berlin}, issn = {0934-5892}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-85594}, pages = {98}, year = {2022}, language = {en} } @article{ŠofranacGleixnerPokutta2022, author = {Šofranac, Boro and Gleixner, Ambros and Pokutta, Sebastian}, title = {Accelerating domain propagation: An efficient GPU-parallel algorithm over sparse matrices}, volume = {109}, journal = {Parallel Computing}, doi = {10.1016/j.parco.2021.102874}, pages = {102874}, year = {2022}, abstract = {• Currently, domain propagation in state-of-the-art MIP solvers is single thread only. • The paper presents a novel, efficient GPU algorithm to perform domain propagation. • Challenges are dynamic algorithmic behavior, dependency structures, sparsity patterns. • The algorithm is capable of running entirely on the GPU with no CPU involvement. • We achieve speed-ups of around 10x to 20x, up to 180x on favorably-large instances.}, language = {en} } @article{EiflerGleixner2022, author = {Eifler, Leon and Gleixner, Ambros}, title = {A computational status update for exact rational mixed integer programming}, journal = {Mathematical Programming}, publisher = {Springer}, doi = {10.1007/s10107-021-01749-5}, year = {2022}, abstract = {The last milestone achievement for the roundoff-error-free solution of general mixed integer programs over the rational numbers was a hybrid-precision branch-and-bound algorithm published by Cook, Koch, Steffy, and Wolter in 2013. We describe a substantial revision and extension of this framework that integrates symbolic presolving, features an exact repair step for solutions from primal heuristics, employs a faster rational LP solver based on LP iterative refinement, and is able to produce independently verifiable certificates of optimality. We study the significantly improved performance and give insights into the computational behavior of the new algorithmic components. On the MIPLIB 2017 benchmark set, we observe an average speedup of 10.7x over the original framework and 2.9 times as many instances solved within a time limit of two hours.}, language = {en} } @article{HeidaSikorskiWeber2022, author = {Heida, Martin and Sikorski, Alexander and Weber, Marcus}, title = {Consistency and order 1 convergence of cell-centered finite volume discretizations of degenerate elliptic problems in any space dimension}, journal = {SIAM Journal on Numerical Analysis}, doi = {10.20347/WIAS.PREPRINT.2913}, year = {2022}, abstract = {We study consistency of cell-centered finite difference methods for elliptic equations with degenerate coefficients in any space dimension \$d \geq 2\$. This results in order of convergence estimates in the natural weighted energy norm and in the weighted discrete \$L^2\$-norm on admissible meshes. The cells of meshes under consideration may be very irregular in size. We particularly allow the size of certain cells to remain bounded from below even in the asymptotic limit. For uniform meshes we show that the order of convergence is at least 1 in the energy semi-norm, provided the discrete and continuous solutions exist and the continuous solution has \$H^2\$ regularity.}, language = {en} } @misc{BertelmannKochCeynowaetal.2022, author = {Bertelmann, Roland and Koch, Thorsten and Ceynowa, Klaus and S{\"o}llner, Konstanze and Christof, J{\"u}rgen and Rusch, Beate and Sch{\"a}ffler, Hildegard and Putnings, Markus and Pampel, Heinz and Kuberek, Monika and Boltze, Julia and Lohrum, Stefan and Retter, Regina and H{\"o}llerl, Annika and Faensen, Katja and Steffen, Ronald and Gross, Matthias and Hoffmann, Cornelia and Haoua, Marsa}, title = {DeepGreen: Etablierung und Weiterentwicklung rechtssicherer Workflows zur effizienten Umsetzung von Open-Access-Komponenten in Lizenzvereinbarungen f{\"u}r wissenschaftliche Publikationen - Abschlussbericht}, issn = {1438-0064}, doi = {10.12752/8542}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-85420}, year = {2022}, abstract = {DeepGreen wurde vom 01.08.2018 bis zum 30.06.2021 in einer zweiten Projektphase von der Deutschen Forschungsgemeinschaft (DFG) gef{\"o}rdert. DeepGreen unterst{\"u}tzt Bibliotheken als Dienstleister f{\"u}r Hochschulen, außeruniversit{\"a}re Forschungseinrichtungen und die dort t{\"a}tigen Wissenschaftler:innen dabei, Publikationen auf Open-Access-Repositorien frei zug{\"a}nglich zu machen und f{\"o}rdert das Zusammenspiel von wissenschaftlichen Einrichtungen und Verlagen. An der zweiten Projektphase waren der Kooperative Bibliotheksverbund Berlin-Brandenburg, die Bayerische Staatsbibliothek, der Bibliotheksverbund Bayern, die Universit{\"a}tsbibliotheken der Friedrich-Alexander-Universit{\"a}t Erlangen-N{\"u}rnberg und der Technischen Universit{\"a}t Berlin und das Helmholtz Open Science Office beteiligt. In dem Projekt wurde erfolgreich eine technische und organisatorische L{\"o}sung zur automatisierten Verteilung von Artikeldaten wissenschaftlicher Verlage an institutionelle und fachliche Repositorien entwickelt. In der zweiten Projektphase lag der Fokus auf der Erprobung der Datendrehscheibe in der Praxis und der Ausweitung auf weitere Datenabnehmer und weitere Verlage. Im Anschluss an die DFG-gef{\"o}rderte Projektlaufzeit ist DeepGreen in einen zweij{\"a}hrigen Pilotbetrieb {\"u}bergegangen. Ziel des Pilotbetriebs ist es, den {\"U}bergang in einen bundesweiten Real-Betrieb vorzubereiten.}, language = {de} } @inproceedings{HanikHegevonTycowicz2022, author = {Hanik, Martin and Hege, Hans-Christian and von Tycowicz, Christoph}, title = {A Nonlinear Hierarchical Model for Longitudinal Data on Manifolds}, booktitle = {2022 IEEE 19th International Symposium on Biomedical Imaging (ISBI)}, arxiv = {http://arxiv.org/abs/2202.01180}, doi = {10.1109/ISBI52829.2022.9761465}, pages = {1 -- 5}, year = {2022}, abstract = {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 B{\´e}zier 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 = {en} } @article{GarciaSantiagoHammerschmidtSachsetal.2022, author = {Garcia Santiago, Xavier and Hammerschmidt, Martin and Sachs, Johannes and Burger, Sven and Kwon, Hyunah and Kn{\"o}ller, Marvin and Arens, Tilo and Fischer, Peer and Fernandez-Corbaton, Ivan and Rockstuhl, Carsten}, title = {Toward maximally electromagnetically chiral scatterers at optical frequencies}, volume = {9}, journal = {ACS Photonics}, arxiv = {http://arxiv.org/abs/2112.04422}, doi = {10.1021/acsphotonics.1c01887}, pages = {1954}, year = {2022}, language = {en} } @article{RehfeldtFranzKoch2022, author = {Rehfeldt, Daniel and Franz, Henriette and Koch, Thorsten}, title = {Optimal Connected Subgraphs: Integer Programming Formulations and Polyhedra}, volume = {80}, journal = {Networks}, number = {3}, publisher = {Wiley}, doi = {10.1002/net.22101}, pages = {314 -- 332}, year = {2022}, language = {en} } @article{GreweLiuHildebrandtetal.2022, author = {Grewe, Carl Martin and Liu, Tuo and Hildebrandt, Andrea and Zachow, Stefan}, title = {The Open Virtual Mirror Framework for Enfacement Illusions - Enhancing the Sense of Agency With Avatars That Imitate Facial Expressions}, journal = {Behavior Research Methods}, publisher = {Springer}, doi = {10.3758/s13428-021-01761-9}, year = {2022}, language = {de} } @article{ColomBinkowskiBetzetal.2022, author = {Colom, Remi and Binkowski, Felix and Betz, Fridtjof and Kivshar, Yuri and Burger, Sven}, title = {Enhanced Purcell factor for nanoantennas supporting interfering resonances}, volume = {4}, journal = {Phys. Rev. Research}, arxiv = {http://arxiv.org/abs/2111.03339}, doi = {10.1103/PhysRevResearch.4.023189}, pages = {023189}, year = {2022}, language = {en} } @article{ZhangLiSchuette2022, author = {Zhang, Wei and Li, Tiejun and Sch{\"u}tte, Christof}, title = {Solving eigenvalue PDEs of metastable diffusion processes using artificial neural networks}, volume = {465}, journal = {Journal of Computational Physics}, arxiv = {http://arxiv.org/abs/2110.14523}, doi = {10.1016/j.jcp.2022.111377}, year = {2022}, abstract = {In this paper, we consider the eigenvalue PDE problem of the infinitesimal generators of metastable diffusion processes. We propose a numerical algorithm based on training artificial neural networks for solving the leading eigenvalues and eigenfunctions of such high-dimensional eigenvalue problem. The algorithm is useful in understanding the dynamical behaviors of metastable processes on large timescales. We demonstrate the capability of our algorithm on a high-dimensional model problem, and on the simple molecular system alanine dipeptide.}, language = {en} } @article{MartensFunckSantiagoetal.2022, author = {Martens, Kevin and Funck, Timon and Santiago, Eva Y. and Govorov, Alexander O. and Burger, Sven and Liedl, Tim}, title = {Onset of Chirality in Plasmonic Meta-Molecules and Dielectric Coupling}, volume = {16}, journal = {ACS Nano}, arxiv = {http://arxiv.org/abs/2110.06689}, doi = {10.1021/acsnano.2c04729}, pages = {16143}, year = {2022}, language = {en} } @article{EiflerGleixnerPulaj2022, author = {Eifler, Leon and Gleixner, Ambros and Pulaj, Jonad}, title = {A Safe Computational Framework for Integer Programming applied to Chv{\´a}tal's Conjecture}, volume = {48}, journal = {ACM Transactions on Mathematical Software}, number = {2}, doi = {10.1145/3485630}, year = {2022}, abstract = {We describe a general and safe computational framework that provides integer programming results with the degree of certainty that is required for machine-assisted proofs of mathematical theorems. At its core, the framework relies on a rational branch-and-bound certificate produced by an exact integer programming solver, SCIP, in order to circumvent floating-point roundoff errors present in most state-of-the-art solvers for mixed-integer programs.The resulting certificates are self-contained and checker software exists that can verify their correctness independently of the integer programming solver used to produce the certificate. This acts as a safeguard against programming errors that may be present in complex solver software. The viability of this approach is tested by applying it to finite cases of Chv{\´a}tal's conjecture, a long-standing open question in extremal combinatorics. We take particular care to verify also the correctness of the input for this specific problem, using the Coq formal proof assistant. As a result we are able to provide a first machine-assisted proof that Chv{\´a}tal's conjecture holds for all downsets whose union of sets contains seven elements or less.}, language = {en} } @article{MollenhauerKlusSchuetteetal.2022, author = {Mollenhauer, Mattes and Klus, Stefan and Sch{\"u}tte, Christof and Koltai, P{\´e}ter}, title = {Kernel Autocovariance Operators of Stationary Processes: Estimation and Convergence}, volume = {23}, journal = {Journal of Machine Learning Research}, number = {327}, arxiv = {http://arxiv.org/abs/2004.00891}, pages = {1 -- 34}, year = {2022}, abstract = {We consider autocovariance operators of a stationary stochastic process on a Polish space that is embedded into a reproducing kernel Hilbert space. We investigate how empirical estimates of these operators converge along realizations of the process under various conditions. In particular, we examine ergodic and strongly mixing processes and obtain several asymptotic results as well as finite sample error bounds. We provide applications of our theory in terms of consistency results for kernel PCA with dependent data and the conditional mean embedding of transition probabilities. Finally, we use our approach to examine the nonparametric estimation of Markov transition operators and highlight how our theory can give a consistency analysis for a large family of spectral analysis methods including kernel-based dynamic mode decomposition.}, language = {en} } @article{HanikDemirtaşGharsallaouietal.2022, author = {Hanik, Martin and Demirta{\c{s}}, Mehmet Arif and Gharsallaoui, Mohammed Amine and Rekik, Islem}, title = {Predicting cognitive scores with graph neural networks through sample selection learning}, volume = {16}, journal = {Brain Imaging and Behavior}, arxiv = {http://arxiv.org/abs/2106.09408}, doi = {10.1007/s11682-021-00585-7}, pages = {1123 -- 1138}, year = {2022}, abstract = {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 = {en} } @article{SchlechteBorndoerferDenissenetal.2022, author = {Schlechte, Thomas and Bornd{\"o}rfer, Ralf and Denißen, Jonas and Heller, Simon and Klug, Torsten and K{\"u}pper, Michael and Lindner, Niels and Reuther, Markus and S{\"o}hlke, Andreas and Steadman, William}, title = {Timetable Optimization for a Moving Block System}, volume = {22}, journal = {Journal of Rail Transport Planning \& Management}, issn = {2210-9706}, doi = {10.1016/j.jrtpm.2022.100315}, pages = {100315}, year = {2022}, abstract = {We present an optimization model which is capable of routing and ordering trains on a microscopic level under a moving block regime. Based on a general timetabling definition (GTTP) that allows the plug in of arbitrarily detailed methods to compute running and headway times, we describe a layered graph approach using velocity expansion, and develop a mixed integer linear programming formulation. Finally, we present promising results for a German corridor scenario with mixed traffic, indicating that applying branch-and-cut to our model is able to solve reasonably sized instances with up to hundred trains to optimality.}, language = {en} } @article{delRazoFroembergStraubeetal.2022, author = {del Razo, Mauricio and Fr{\"o}mberg, Daniela and Straube, Arthur and Sch{\"u}tte, Christof and H{\"o}fling, Felix and Winkelmann, Stefanie}, title = {A probabilistic framework for particle-based reaction-diffusion dynamics using classical Fock space representations}, volume = {112}, journal = {Letters in Mathematical Physics}, number = {49}, arxiv = {http://arxiv.org/abs/arXiv:2109.13616}, doi = {10.1007/s11005-022-01539-w}, year = {2022}, language = {en} } @article{LenzBecker2022, author = {Lenz, Ralf and Becker, Kai-Helge}, title = {Optimization of Capacity Expansion in Potential-driven Networks including Multiple Looping - A comparison of modelling approaches}, volume = {44}, journal = {OR Spectrum}, doi = {https://doi.org/10.1007/s00291-021-00648-7}, pages = {179 -- 224}, year = {2022}, abstract = {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 = {en} } @article{MathieuCardereraPokutta2022, author = {Mathieu, Besan{\c{c}}on and Carderera, Alejandro and Pokutta, Sebastian}, title = {FrankWolfe.jl: a high-performance and flexible toolbox for Frank-Wolfe algorithms and Conditional Gradients}, volume = {34}, journal = {INFORMS Journal on Computing}, number = {5}, doi = {10.1287/ijoc.2022.1191}, pages = {2383 -- 2865}, year = {2022}, abstract = {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 = {en} } @inproceedings{CriadoMartinezRubioPokutta2022, author = {Criado, Francisco and Mart{\´i}nez-Rubio, David and Pokutta, Sebastian}, title = {Fast Algorithms for Packing Proportional Fairness and its Dual}, volume = {36}, booktitle = {Proceedings of the Conference on Neural Information Processing Systems}, year = {2022}, abstract = {The proportional fair resource allocation problem is a major problem studied in flow control of networks, operations research, and economic theory, where it has found numerous applications. This problem, defined as the constrained maximization of sum_i log x_i, is known as the packing proportional fairness problem when the feasible set is defined by positive linear constraints and x ∈ R≥0. In this work, we present a distributed accelerated first-order method for this problem which improves upon previous approaches. We also design an algorithm for the optimization of its dual problem. Both algorithms are width-independent.}, language = {en} } @inproceedings{PedersenHoppmannBaumZitteletal.2022, author = {Pedersen, Jaap and Hoppmann-Baum, Kai and Zittel, Janina and Koch, Thorsten}, title = {Blending hydrogen into natural gas: An assessment of the capacity of the German gas grid}, booktitle = {Operations Research Proceedings 2021}, doi = {https://doi.org/10.1007/978-3-031-08623-6_28}, pages = {182 -- 187}, year = {2022}, abstract = {In the transition towards a pure hydrogen infrastructure, repurposing the existing natural gas infrastructure is considered. In this study, the maximal technically feasible injection of hydrogen into the existing German natural gas transmission network is analysed with respect to regulatory limits regarding the gas quality. We propose a transient tracking model based on the general pooling problem including linepack. The analysis is conducted using real-world hourly gas flow data on a network of about 10,000 km length.}, language = {en} } @article{PetkovicChenGamrathetal.2022, author = {Petkovic, Milena and Chen, Ying and Gamrath, Inken and Gotzes, Uwe and Hadjidimitrou, Natalia Selini and Zittel, Janina and Xu, Xiaofei and Koch, Thorsten}, title = {A hybrid approach for high precision prediction of gas flows}, volume = {13}, journal = {Energy Systems}, doi = {10.1007/s12667-021-00466-4}, pages = {383 -- 408}, year = {2022}, abstract = {About 23\% of the German energy demand is supplied by natural gas. Additionally, for about the same amount Germany serves as a transit country. Thereby, the German network represents a central hub in the European natural gas transport network. The transport infrastructure is operated by transmissions system operators (TSOs). The number one priority of the TSOs is to ensure the security of supply. However, the TSOs have only very limited knowledge about the intentions and planned actions of the shippers (traders). Open Grid Europe (OGE), one of Germany's largest TSO, operates a high-pressure transport network of about 12,000 km length. With the introduction of peak-load gas power stations, it is of great importance to predict in- and out-flow of the network to ensure the necessary flexibility and security of supply for the German Energy Transition ("Energiewende"). In this paper, we introduce a novel hybrid forecast method applied to gas flows at the boundary nodes of a transport network. This method employs an optimized feature selection and minimization. We use a combination of a FAR, LSTM and mathematical programming to achieve robust high-quality forecasts on real-world data for different types of network nodes.}, language = {en} } @article{LeFukumoto2022, author = {Le, Thi Thai and Fukumoto, Yasuhide}, title = {Effect of depth discontinuity on interfacial stability of tangential-velocity discontinuity in shallow-water flow}, volume = {436}, journal = {Physics Letters A}, publisher = {ELSEVIER}, doi = {10.1016/j.physleta.2022.128073}, pages = {128073}, year = {2022}, abstract = {It is well known as the Kelvin-Helmholtz instability (KHI) that an interface of tangential velocity discontinuity is necessarily unstable, regardless of the velocity difference's strength. However, the KHI is suppressed for shallow water flows if the Froude number, defined by the ratio of the velocity difference to the gravity wave's speed, is sufficiently large. In this investigation, we examine the effect of the depth difference of two fluid layers on the KHI. The depth difference enhances instability. Given the Froude number in the instability range, the growth rate sensitively depends on the depth ratio and increases monotonically with the depth ratio difference from unity. The critical value of the Froude number for stabilization varies with the depth ratio and attains the minimum value √8 for equal depth. This behavior is verified by asymptotic analysis.}, language = {en} } @article{OehmeMoewisBoethetal.2022, author = {Oehme, Stephan and Moewis, Philippe and Boeth, Heide and Bartek, Benjamin and Lippert, Annika and von Tycowicz, Christoph and Ehrig, Rainald and Duda, Georg and Jung, Tobias}, title = {PCL insufficient patients with increased translational and rotational passive knee joint laxity have no increased range of anterior-posterior and rotational tibiofemoral motion during level walking}, volume = {12}, journal = {Scientific Reports}, number = {1}, doi = {10.1038/s41598-022-17328-3}, pages = {1 -- 11}, year = {2022}, language = {en} } @article{AyanbayevKlebanovLieetal.2022, author = {Ayanbayev, Birzhan and Klebanov, Ilja and Lie, Han Cheng and Sullivan, T. J.}, title = {Γ-convergence of Onsager-Machlup functionals: II. Infinite product measures on Banach spaces}, volume = {38}, journal = {Inverse Problems}, number = {2}, arxiv = {http://arxiv.org/abs/2108.04598}, doi = {10.1088/1361-6420/ac3f82}, pages = {35}, year = {2022}, language = {en} } @article{AyanbayevKlebanovLieetal.2022, author = {Ayanbayev, Birzhan and Klebanov, Ilja and Lie, Han Cheng and Sullivan, T. J.}, title = {Γ-convergence of Onsager-Machlup functionals: I. With applications to maximum a posteriori estimation in Bayesian inverse problems}, volume = {38}, journal = {Inverse Problems}, number = {2}, arxiv = {http://arxiv.org/abs/2108.04597}, doi = {10.1088/1361-6420/ac3f81}, pages = {32}, year = {2022}, language = {en} } @article{AlhaddadFoerstnerGrothetal.2022, author = {Alhaddad, Samer and F{\"o}rstner, Jens and Groth, Stefan and Gr{\"u}newald, Daniel and Grynko, Yevgen and Hannig, Frank and Kenter, Tobias and Pfreundt, F.J. and Plessl, Christian and Schotte, Merlind and Steinke, Thomas and Teich, J. and Weiser, Martin and Wende, Florian}, title = {The HighPerMeshes Framework for Numerical Algorithms on Unstructured Grids}, volume = {34}, journal = {Concurrency and Computation: Practice and Experience}, number = {14}, doi = {10.1002/cpe.6616}, year = {2022}, abstract = {Solving PDEs on unstructured grids is a cornerstone of engineering and scientific computing. Heterogeneous parallel platforms, including CPUs, GPUs, and FPGAs, enable energy-efficient and computationally demanding simulations. In this article, we introduce the HPM C++-embedded DSL that bridges the abstraction gap between the mathematical formulation of mesh-based algorithms for PDE problems on the one hand and an increasing number of heterogeneous platforms with their different programming models on the other hand. Thus, the HPM DSL aims at higher productivity in the code development process for multiple target platforms. We introduce the concepts as well as the basic structure of the HPM DSL, and demonstrate its usage with three examples. The mapping of the abstract algorithmic description onto parallel hardware, including distributed memory compute clusters, is presented. A code generator and a matching back end allow the acceleration of HPM code with GPUs. Finally, the achievable performance and scalability are demonstrated for different example problems.}, language = {en} } @inproceedings{CheginiKopanicakovaWeiseretal.2022, author = {Chegini, Fatemeh and Kopanicakova, Alena and Weiser, Martin and Krause, Rolf}, title = {Quantitative Analysis of Nonlinear MultifidelityOptimization for Inverse Electrophysiology}, booktitle = {Domain Decomposition Methods in Science and Engineering XXVI}, publisher = {Springer}, pages = {65 -- 76}, year = {2022}, abstract = {The electric conductivity of cardiac tissue determines excitation propagation and is important for quantifying ischemia and scar tissue and for building personalized models. Estimating conductivity distributions from endocardial mapping data is a challenging inverse problem due to the computational complexity of the monodomain equation, which describes the cardiac excitation. For computing a maximum posterior estimate, we investigate different optimization approaches based on adjoint gradient computation: steepest descent, limited memory BFGS, and recursive multilevel trust region methods, which are using mesh hierarchies or heterogeneous model hierarchies. We compare overall performance, asymptotic convergence rate, and pre-asymptotic progress on selected examples in order to assess the benefit of our multifidelity acceleration.}, language = {en} } @article{NegrinMonteceloMovsesyanGaoetal.2022, author = {Negrin-Montecelo, Yoel and Movsesyan, Artur and Gao, Jie and Burger, Sven and Wang, Zhiming and Nlate, Sylvain and Pouget, Emilie and Oda, Reiko and Comesana-Hermo, Miguel and Govorov, Alexander O. and Correa-Duarte, Miguel}, title = {Chiral Generation of Hot Carriers for Polarization-Sensitive Plasmonic Photocatalysis with Hybrid Nanostructures}, volume = {144}, journal = {J. Am. Chem. Soc.}, doi = {10.1021/jacs.1c10526}, pages = {1663}, year = {2022}, language = {en} } @misc{KochBertholdPedersenetal.2022, author = {Koch, Thorsten and Berthold, Timo and Pedersen, Jaap and Vanaret, Charlie}, title = {Progress in Mathematical Programming Solvers from 2001 to 2020}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-82779}, year = {2022}, abstract = {This study investigates the progress made in LP and MILP solver performance during the last two decades by comparing the solver software from the beginning of the millennium with the codes available today. On average, we found out that for solving LP/MILP, computer hardware got about 20 times faster, and the algorithms improved by a factor of about nine for LP and around 50 for MILP, which gives a total speed-up of about 180 and 1,000 times, respectively. However, these numbers have a very high variance and they considerably underestimate the progress made on the algorithmic side: many problem instances can nowadays be solved within seconds, which the old codes are not able to solve within any reasonable time.}, language = {en} } @article{ErnstSchuetteSigristetal.2022, author = {Ernst, Ariane and Sch{\"u}tte, Christof and Sigrist, Stephan and Winkelmann, Stefanie}, title = {Variance of filtered signals: Characterization for linear reaction networks and application to neurotransmission dynamics}, volume = {343}, journal = {Mathematical Biosciences}, doi = {10.1016/j.mbs.2021.108760}, year = {2022}, abstract = {Neurotransmission at chemical synapses relies on the calcium-induced fusion of synaptic vesicles with the presynaptic membrane. The distance to the calcium channels determines the release probability and thereby the postsynaptic signal. Suitable models of the process need to capture both the mean and the variance observed in electrophysiological measurements of the postsynaptic current. In this work, we propose a method to directly compute the exact first- and second-order moments for signals generated by a linear reaction network under convolution with an impulse response function, rendering computationally expensive numerical simulations of the underlying stochastic counting process obsolete. We show that the autocorrelation of the process is central for the calculation of the filtered signal's second-order moments, and derive a system of PDEs for the cross-correlation functions (including the autocorrelations) of linear reaction networks with time-dependent rates. Finally, we employ our method to efficiently compare different spatial coarse graining approaches for a specific model of synaptic vesicle fusion. Beyond the application to neurotransmission processes, the developed theory can be applied to any linear reaction system that produces a filtered stochastic signal.}, language = {en} } @article{GaoRickertUrbanetal.2022, author = {Gao, Timm and Rickert, Lucas and Urban, Felix and Große, Jan and Srocka, Nicole and Rodt, Sven and Musial, Anna and Zolnacz, Kinga and Mergo, Pawel and Dybka, Kamil and Urbanczyk, Waclaw and Sek, Grzegorz and Burger, Sven and Reitzenstein, Stephan and Heindel, Tobias}, title = {A quantum key distribution testbed using a plug\&play telecom-wavelength single-photon source}, volume = {9}, journal = {Appl. Phys. Rev.}, arxiv = {http://arxiv.org/abs/2105.03473}, doi = {10.1063/5.0070966}, pages = {011412}, year = {2022}, language = {en} } @article{PeppertvonKleistSchuetteetal.2022, author = {Peppert, Felix and von Kleist, Max and Sch{\"u}tte, Christof and Sunkara, Vikram}, title = {On the Sufficient Condition for Solving the Gap-Filling Problem Using Deep Convolutional Neural Networks}, volume = {33}, journal = {IEEE Transactions on Neural Networks and Learning Systems}, number = {11}, doi = {10.1109/TNNLS.2021.3072746}, pages = {6194 -- 6205}, year = {2022}, abstract = {Deep convolutional neural networks (DCNNs) are routinely used for image segmentation of biomedical data sets to obtain quantitative measurements of cellular structures like tissues. These cellular structures often contain gaps in their boundaries, leading to poor segmentation performance when using DCNNs like the U-Net. The gaps can usually be corrected by post-hoc computer vision (CV) steps, which are specific to the data set and require a disproportionate amount of work. As DCNNs are Universal Function Approximators, it is conceivable that the corrections should be obsolete by selecting the appropriate architecture for the DCNN. In this article, we present a novel theoretical framework for the gap-filling problem in DCNNs that allows the selection of architecture to circumvent the CV steps. Combining information-theoretic measures of the data set with a fundamental property of DCNNs, the size of their receptive field, allows us to formulate statements about the solvability of the gap-filling problem independent of the specifics of model training. In particular, we obtain mathematical proof showing that the maximum proficiency of filling a gap by a DCNN is achieved if its receptive field is larger than the gap length. We then demonstrate the consequence of this result using numerical experiments on a synthetic and real data set and compare the gap-filling ability of the ubiquitous U-Net architecture with variable depths. Our code is available at https://github.com/ai-biology/dcnn-gap-filling.}, language = {en} } @article{LueckeLuQuevedo2022, author = {L{\"u}cke, Marvin and Lu, Jingyi and Quevedo, Daniel E.}, title = {Coding for secrecy in remote state estimation with an adversary}, volume = {67}, journal = {IEEE Transactions on Automatic Control}, number = {9}, doi = {10.1109/TAC.2022.3169839}, pages = {4955 -- 4962}, year = {2022}, abstract = {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 = {en} } @article{RehfeldtHobbieSchoenheitetal.2022, author = {Rehfeldt, Daniel and Hobbie, Hannes and Sch{\"o}nheit, David and Koch, Thorsten and M{\"o}st, Dominik and Gleixner, Ambros}, title = {A massively parallel interior-point solver for LPs with generalized arrowhead structure, and applications to energy system models}, volume = {296}, journal = {European Journal of Operational Research}, number = {1}, doi = {10.1016/j.ejor.2021.06.063}, pages = {60 -- 71}, year = {2022}, abstract = {Linear energy system models are a crucial component of energy system design and operations, as well as energy policy consulting. If detailed enough, such models lead to large-scale linear programs, which can be intractable even for the best state-of-the-art solvers. This article introduces an interior-point solver that exploits common structures of energy system models to efficiently run in parallel on distributed-memory systems. The solver is designed for linear programs with doubly-bordered block-diagonal constraint matrix and makes use of a Schur complement based decomposition. In order to handle the large number of linking constraints and variables commonly observed in energy system models, a distributed Schur complement preconditioner is used. In addition, the solver features a number of more generic techniques such as parallel matrix scaling and structure-preserving presolving. The implementation is based on the solver PIPS-IPM. We evaluate the computational performance on energy system models with up to four billion nonzero entries in the constraint matrix—and up to one billion columns and one billion rows. This article mainly concentrates on the energy system model ELMOD, which is a linear optimization model representing the European electricity markets by the use of a nodal pricing market-clearing. It has been widely applied in the literature on energy system analyses in recent years. However, it will be demonstrated that the new solver is also applicable to other energy system models.}, language = {en} } @article{AndersonTurnerKoch2022, author = {Anderson, Lovis and Turner, Mark and Koch, Thorsten}, title = {Generative deep learning for decision making in gas networks}, volume = {95}, journal = {Mathematical Methods of Operations Research}, publisher = {Springer Nature}, doi = {10.1007/s00186-022-00777-x}, pages = {503 -- 532}, year = {2022}, abstract = {A decision support system relies on frequent re-solving of similar problem instances. While the general structure remains the same in corresponding applications, the input parameters are updated on a regular basis. We propose a generative neural network design for learning integer decision variables of mixed-integer linear programming (MILP) formulations of these problems. We utilise a deep neural network discriminator and a MILP solver as our oracle to train our generative neural network. In this article, we present the results of our design applied to the transient gas optimisation problem. With the trained network we produce a feasible solution in 2.5s, use it as a warm-start solution, and thereby decrease global optimal solution solve time by 60.5\%.}, language = {en} } @article{RamsConrad2022, author = {Rams, Mona and Conrad, Tim}, title = {Dictionary learning allows model-free pseudotime estimation of transcriptomics data}, volume = {23}, journal = {BMC Genomics}, publisher = {BioMed Central}, doi = {10.1186/s12864-021-08276-9}, year = {2022}, language = {en} } @article{FackeldeyOsterSallandtetal.2022, author = {Fackeldey, Konstantin and Oster, Mathias and Sallandt, Leon and Schneider, Reinhold}, title = {Approximative Policy Iteration for Exit Time Feedback Control Problems driven by Stochastic Differential Equations using Tensor Train format}, volume = {20}, journal = {SIAM Journal on Multiscale Modeling and Simulation}, number = {1}, arxiv = {http://arxiv.org/abs/2010.04465}, doi = {10.1137/20M1372500}, pages = {379 -- 403}, year = {2022}, abstract = {We consider a stochastic optimal exit time feedback control problem. The Bellman equation is solved approximatively via the Policy Iteration algorithm on a polynomial ansatz space by a sequence of linear equations. As high degree multi-polynomials are needed, the corresponding equations suffer from the curse of dimensionality even in moderate dimensions. We employ tensor-train methods to account for this problem. The approximation process within the Policy Iteration is done via a Least-Squares ansatz and the integration is done via Monte-Carlo methods. Numerical evidences are given for the (multi dimensional) double well potential and a three-hole potential.}, language = {en} } @article{LelievreStoltzZhang2022, author = {Lelievre, Tony and Stoltz, Gabriel and Zhang, Wei}, title = {Multiple projection MCMC algorithms on submanifolds}, journal = {IMA Journal of Numerical Analysis}, arxiv = {http://arxiv.org/abs/2003.09402}, doi = {10.1093/imanum/drac006}, year = {2022}, abstract = {We propose new Markov Chain Monte Carlo algorithms to sample probability distributions on submanifolds, which generalize previous methods by allowing the use of set-valued maps in the proposal step of the MCMC algorithms. The motivation for this generalization is that the numerical solvers used to project proposed moves to the submanifold of interest may find several solutions. We show that the new algorithms indeed sample the target probability measure correctly, thanks to some carefully enforced reversibility property. We demonstrate the interest of the new MCMC algorithms on illustrative numerical examples.}, language = {en} } @article{PloentzkeBergEhrigetal.2022, author = {Pl{\"o}ntzke, Julia and Berg, Mascha and Ehrig, Rainald and Leonhard-Marek, Sabine and M{\"u}ller, Kerstin-Elisabeth and R{\"o}blitz, Susanna}, title = {Model Based Exploration of Hypokalemia in Dairy Cows}, volume = {12, 19781}, journal = {Scientific Reports}, doi = {10.1038/s41598-022-22596-0}, year = {2022}, abstract = {Hypokalemia, characterized by too low serum potassium levels, is a severe mineral disorder which can be life threatening. It is increasingly diagnosed in veterinarian healthcare and a topic of ongoing research. In this paper, we explore the different originating conditions of hypokalemia: reduced potassium intake, increased excretion, acid-base disturbances, or increased insulin, by using a dynamic mathematical model for potassium balance in non-lactating and lactating cows. Simulations are compared with literature. The results give insights into the network dynamics and point to scenarios on which experimental effort should be focused. Application of mathematical models can assist in experimental planning as well as the reduction, refinement and replacement of animal experiments.}, language = {en} }