TY - GEN A1 - Binkowski, Felix A1 - Betz, Fridtjof A1 - Colom, Remi A1 - Genevet, Patrice A1 - Burger, Sven T1 - Source code and simulation results: Poles and zeros of electromagnetic quantities in photonic systems T2 - Zenodo Y1 - 2023 U6 - https://doi.org/10.5281/zenodo.8063931 SP - 8063931 ER - TY - JOUR A1 - Rozsa, Zsofia Borbala A1 - Ragyanszki, Anita A1 - Viskolcz, Bela A1 - Szori, Milan T1 - Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties JF - Computational and Theoretical Chemistry N2 - The goal of this study was to explore and define the thermodynamic properties of one of the subspaces of ‘chemical space’ using a mixture of graph theory and theoretical chemistry tools. Therefore, all possible mo- lecular structures with C4H8O2 stoichiometry were generated, considering constitutional isomers and molecular complexes. The thermodynamic properties of the obtained isomers have been obtained by G3MP2B3 protocol. The classification of the obtained isomers was simplified by using thermodynamic maps, which is an effective method for the comparison of thermodynamic stability for entities of complex molecular systems. Modern computational methods can be used to understand larger systems, which has made it possible to characterize a chemical subspace not only by selecting individual entities, but also as a whole. With this pro- cedure one can catch a glimpse into the diversity of a molecular system and predict further uses of newly discovered molecules or design molecules with predefined properties. Y1 - 2023 U6 - https://doi.org/10.1016/j.comptc.2023.114162 VL - 1225 SP - 114162 ER - TY - JOUR A1 - Donati, Luca A1 - Weber, Marcus T1 - Efficient Estimation of Transition Rates as Functions of pH JF - Proceedings in Applied Mathematics & Mechanics N2 - Extracting the kinetic properties of a system whose dynamics depend on the pH of the environment with which it exchanges energy and atoms requires sampling the Grand Canonical Ensemble. As an alternative, we present a novel strategy that requires simulating only the most recurrent Canonical Ensembles that compose the Grand Canonical Ensemble. The simulations are used to estimate the Gran Canonical distribution for a specific pH value by reweighting and to construct the transition rate matrix by discretizing the Fokker-Planck equation by Square Root Approximation and robust Perron Cluster Cluster Analysis. As an application, we have studied the tripeptide Ala-Asp-Ala. Y1 - 2023 U6 - https://doi.org/10.1002/pamm.202300264 VL - 23 ER - TY - JOUR A1 - Yokoyama, Ryohei A1 - Shinano, Yuji A1 - Wakui, Tetsuya T1 - An effective approach for deriving and evaluating approximate optimal design solutions of energy supply systems by time series aggregation JF - Frontiers in Energy Research N2 - It is important to design multi-energy supply systems optimally in consideration of their operations for variations in energy demands. An approach for efficiently solving such an optimal design problem with a large number of periods for variations in energy demands is to derive an approximate optimal design solution by time series aggregation. However, such an approach does not provide any information on the accuracy for the optimal value of the objective function. In this paper, an effective approach for time series aggregation is proposed to derive an approximate optimal design solution and evaluate a proper gap between the upper and lower bounds for the optimal value of the objective function based on a mixed-integer linear model. In accordance with aggregation, energy demands are relaxed to uncertain parameters and the problem for deriving an approximate optimal design solution and evaluating it is transformed to a three-level optimization problem, and it is solved by applying both the robust and hierarchical optimization methods. A case study is conducted on a cogeneration system with a practical configuration, and it turns out that the proposed approach enables one to derive much smaller gaps as compared with those obtained by a conventional approach. Y1 - 2023 U6 - https://doi.org/10.3389/fenrg.2023.1128681 VL - 11 SP - 1 EP - 14 ER - TY - JOUR A1 - Combettes, Cyrille A1 - Pokutta, Sebastian T1 - Revisiting the Approximate Carathéodory Problem via the Frank-Wolfe Algorithm JF - Mathematical Programming Y1 - 2023 U6 - https://doi.org/10.1007/s10107-021-01735-x VL - 197 SP - 191 EP - 214 ER - TY - JOUR A1 - Riedel, Jerome A1 - Gelß, Patrick A1 - Klein, Rupert A1 - Schmidt, Burkhard T1 - WaveTrain: a Python Package for Numerical Quantum Mechanics of Chain-like Systems Based on Tensor Trains JF - The Journal of Chemical Physics N2 - WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only. The Python package is centered around tensor train (TT, or matrix product) format representations of Hamiltonian operators and (stationary or time-evolving) state vectors. It builds on the Python tensor train toolbox Scikit_tt, which provides efficient construction methods and storage schemes for the TT format. Its solvers for eigenvalue problems and linear differential equations are used in WaveTrain for the time-independent and time-dependent Schrödinger equations, respectively. Employing efficient decompositions to construct low-rank representations, the tensor-train ranks of state vectors are often found to depend only marginally on the chain length N. This results in the computational effort growing only slightly more than linearly with N, thus mitigating the curse of dimensionality. As a complement to the classes for full quantum mechanics, WaveTrain also contains classes for fully classical and mixed quantum–classical (Ehrenfest or mean field) dynamics of bipartite systems. The graphical capabilities allow visualization of quantum dynamics “on the fly,” with a choice of several different representations based on reduced density matrices. Even though developed for treating quasi-one-dimensional excitonic energy transport in molecular solids or conjugated organic polymers, including coupling to phonons, WaveTrain can be used for any kind of chain-like quantum systems, with or without periodic boundary conditions and with NN interactions only. The present work describes version 1.0 of our WaveTrain software, based on version 1.2 of scikit_tt, both of which are freely available from the GitHub platform where they will also be further developed. Moreover, WaveTrain is mirrored at SourceForge, within the framework of the WavePacket project for numerical quantum dynamics. Worked-out demonstration examples with complete input and output, including animated graphics, are available. Y1 - 2023 U6 - https://doi.org/10.1063/5.0147314 VL - 158 IS - 16 SP - 164801 ER - TY - JOUR A1 - Kevin-Martin, Aigner A1 - Bärmann, Andreas A1 - Braun, Kristin A1 - Liers, Frauke A1 - Pokutta, Sebastian A1 - Schneider, Oskar A1 - Sharma, Kartikey A1 - Tschuppik, Sebastian T1 - Data-driven Distributionally Robust Optimization over Time JF - INFORMS Journal on Optimization N2 - Stochastic optimization (SO) is a classical approach for optimization under uncertainty that typically requires knowledge about the probability distribution of uncertain parameters. Because the latter is often unknown, distributionally robust optimization (DRO) provides a strong alternative that determines the best guaranteed solution over a set of distributions (ambiguity set). In this work, we present an approach for DRO over time that uses online learning and scenario observations arriving as a data stream to learn more about the uncertainty. Our robust solutions adapt over time and reduce the cost of protection with shrinking ambiguity. For various kinds of ambiguity sets, the robust solutions converge to the SO solution. Our algorithm achieves the optimization and learning goals without solving the DRO problem exactly at any step. We also provide a regret bound for the quality of the online strategy that converges at a rate of O(log T/T−−√), where T is the number of iterations. Furthermore, we illustrate the effectiveness of our procedure by numerical experiments on mixed-integer optimization instances from popular benchmark libraries and give practical examples stemming from telecommunications and routing. Our algorithm is able to solve the DRO over time problem significantly faster than standard reformulations. Y1 - 2023 U6 - https://doi.org/10.1287/ijoo.2023.0091 VL - 5 IS - 4 SP - 376 EP - 394 ER - TY - JOUR A1 - Bestuzheva, Ksenia A1 - Gleixner, Ambros A1 - Vigerske, Stefan T1 - A Computational Study of Perspective Cuts JF - Mathematical Programming Computation N2 - The benefits of cutting planes based on the perspective function are well known for many specific classes of mixed-integer nonlinear programs with on/off structures. However, we are not aware of any empirical studies that evaluate their applicability and computational impact over large, heterogeneous test sets in general-purpose solvers. This paper provides a detailed computational study of perspective cuts within a linear programming based branch-and-cut solver for general mixed-integer nonlinear programs. Within this study, we extend the applicability of perspective cuts from convex to nonconvex nonlinearities. This generalization is achieved by applying a perspective strengthening to valid linear inequalities which separate solutions of linear relaxations. The resulting method can be applied to any constraint where all variables appearing in nonlinear terms are semi-continuous and depend on at least one common indicator variable. Our computational experiments show that adding perspective cuts for convex constraints yields a consistent improvement of performance, and adding perspective cuts for nonconvex constraints reduces branch-and-bound tree sizes and strengthens the root node relaxation, but has no significant impact on the overall mean time. Y1 - 2023 U6 - https://doi.org/10.1007/s12532-023-00246-4 VL - 15 SP - 703 EP - 731 ER - TY - CHAP A1 - Rué Perna, Juanjo A1 - Spiegel, Christoph T1 - The Rado Multiplicity Problem in Vector Spaces Over Finite Fields T2 - Proceedings of the 12th European Conference on Combinatorics, Graph Theory and Applications, EUROCOMB’23 Y1 - 2023 U6 - https://doi.org/10.5817/CZ.MUNI.EUROCOMB23-108 SP - 784 EP - 789 ER - TY - CHAP A1 - Martínez-Rubio, David A1 - Wirth, Elias A1 - Pokutta, Sebastian T1 - Accelerated and Sparse Algorithms for Approximate Personalized PageRank and Beyond T2 - Proceedings of Machine Learning Research N2 - It has recently been shown that ISTA, an unaccelerated optimization method, presents sparse updates for the ℓ1-regularized undirected personalized PageRank problem (Fountoulakis et al., 2019), leading to cheap iteration complexity and providing the same guarantees as the approximate personalized PageRank algorithm (APPR) (Andersen et al., 2006). In this work, we design an accelerated optimization algorithm for this problem that also performs sparse updates, providing an affirmative answer to the COLT 2022 open question of Fountoulakis and Yang (2022). Acceleration provides a reduced dependence on the condition number, while the dependence on the sparsity in our updates differs from the ISTA approach. Further, we design another algorithm by using conjugate directions to achieve an exact solution while exploiting sparsity. Both algorithms lead to faster convergence for certain parameter regimes. Our findings apply beyond PageRank and work for any quadratic objective whose Hessian is a positive-definite 푀-matrix. Y1 - 2023 UR - https://proceedings.mlr.press/v195/martinez-rubio23a/martinez-rubio23a.pdf VL - 195 SP - 1 EP - 35 ER - TY - CHAP A1 - Mexi, Gioni A1 - Berthold, Timo A1 - Gleixner, Ambros A1 - Nordström, Jakob T1 - Improving Conflict Analysis in MIP Solvers by Pseudo-Boolean Reasoning T2 - 29th International Conference on Principles and Practice of Constraint Programming (CP 2023) N2 - Conflict analysis has been successfully generalized from Boolean satisfiability (SAT) solving to mixed integer programming (MIP) solvers, but although MIP solvers operate with general linear inequalities, the conflict analysis in MIP has been limited to reasoning with the more restricted class of clausal constraint. This is in contrast to how conflict analysis is performed in so-called pseudo-Boolean solving, where solvers can reason directly with 0-1 integer linear inequalities rather than with clausal constraints extracted from such inequalities. In this work, we investigate how pseudo-Boolean conflict analysis can be integrated in MIP solving, focusing on 0-1 integer linear programs (0-1 ILPs). Phrased in MIP terminology, conflict analysis can be understood as a sequence of linear combinations and cuts. We leverage this perspective to design a new conflict analysis algorithm based on mixed integer rounding (MIR) cuts, which theoretically dominates the state-of-the-art division-based method in pseudo-Boolean solving. We also report results from a first proof-of-concept implementation of different pseudo-Boolean conflict analysis methods in the open-source MIP solver SCIP. When evaluated on a large and diverse set of 0-1 ILP instances from MIPLIB2017, our new MIR-based conflict analysis outperforms both previous pseudo-Boolean methods and the clause-based method used in MIP. Our conclusion is that pseudo-Boolean conflict analysis in MIP is a promising research direction that merits further study, and that it might also make sense to investigate the use of such conflict analysis to generate stronger no-goods in constraint programming. Y1 - 2023 U6 - https://doi.org/10.4230/LIPIcs.CP.2023.27 VL - 280 SP - 27:1 EP - 27:19 PB - Schloss Dagstuhl - Leibniz-Zentrum für Informatik ER - TY - CHAP A1 - Bestuzheva, Ksenia A1 - Gleixner, Ambros A1 - Achterberg, Tobias T1 - Efficient Separation of RLT Cuts for Implicit and Explicit Bilinear Products T2 - Integer Programming and Combinatorial Optimization. IPCO 2023. N2 - The reformulation-linearization technique (RLT) is a prominent approach to constructing tight linear relaxations of non-convex continuous and mixed-integer optimization problems. The goal of this paper is to extend the applicability and improve the performance of RLT for bilinear product relations. First, a method for detecting bilinear product relations implicitly contained in mixed-integer linear programs is developed based on analyzing linear constraints with binary variables, thus enabling the application of bilinear RLT to a new class of problems. Our second contribution addresses the high computational cost of RLT cut separation, which presents one of the major difficulties in applying RLT efficiently in practice. We propose a new RLT cutting plane separation algorithm which identifies combinations of linear constraints and bound factors that are expected to yield an inequality that is violated by the current relaxation solution. A detailed computational study based on implementations in two solvers evaluates the performance impact of the proposed methods. Y1 - 2023 U6 - https://doi.org/10.1007/978-3-031-32726-1_2 VL - 13904 SP - 14 EP - 28 PB - Springer, Cham ER - TY - GEN A1 - Borndörfer, Ralf A1 - Danecker, Fabian A1 - Weiser, Martin T1 - Convergence Properties of Newton's Method for Globally Optimal Free Flight Trajectory Optimization N2 - The algorithmic efficiency of Newton-based methods for Free Flight Trajectory Optimization is heavily influenced by the size of the domain of convergence. We provide numerical evidence that the convergence radius is much larger in practice than what the theoretical worst case bounds suggest. The algorithm can be further improved by a convergence-enhancing domain decomposition. T3 - ZIB-Report - 23-19 KW - shortest path KW - flight planning KW - free flight KW - optimal control KW - global optimization KW - Newton's method Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-91309 SN - 1438-0064 ER - TY - CHAP A1 - Hartmann, Carsten A1 - Richter, Lorenz ED - Klimczak, Peter ED - Petersen, Christer T1 - Transgressing the Boundaries: Towards a Rigorous Understanding of Deep Learning and Its (Non )Robustness T2 - AI - Limits and Prospects of Artificial Intelligence N2 - The recent advances in machine learning in various fields of applications can be largely attributed to the rise of deep learning (DL) methods and architectures. Despite being a key technology behind autonomous cars, image processing, speech recognition, etc., a notorious problem remains the lack of theoretical understanding of DL and related interpretability and (adversarial) robustness issues. Understanding the specifics of DL, as compared to, say, other forms of nonlinear regression methods or statistical learning, is interesting from a mathematical perspective, but at the same time it is of crucial importance in practice: treating neural networks as mere black boxes might be sufficient in certain cases, but many applications require waterproof performance guarantees and a deeper understanding of what could go wrong and why it could go wrong. It is probably fair to say that, despite being mathematically well founded as a method to approximate complicated functions, DL is mostly still more like modern alchemy that is firmly in the hands of engineers and computer scientists. Nevertheless, it is evident that certain specifics of DL that could explain its success in applications demands systematic mathematical approaches. In this work, we review robustness issues of DL and particularly bridge concerns and attempts from approximation theory to statistical learning theory. Further, we review Bayesian Deep Learning as a means for uncertainty quantification and rigorous explainability. Y1 - 2023 U6 - https://doi.org/10.1515/9783839457320 VL - 4 SP - 43 EP - 82 PB - transcript Verlag ER - TY - CHAP A1 - Zink, Christof A1 - Ekterai, Michael A1 - Martin, Dominik A1 - Clemens, William A1 - Maennel, Angela A1 - Mundinger, Konrad A1 - Richter, Lorenz A1 - Crump, Paul A1 - Knigge, Andrea T1 - Deep-learning-based visual inspection of facets and p-sides for efficient quality control of diode lasers T2 - High-Power Diode Laser Technology XXI N2 - The optical inspection of the surfaces of diode lasers, especially the p-sides and facets, is an essential part of the quality control in the laser fabrication procedure. With reliable, fast, and flexible optical inspection processes, it is possible to identify and eliminate defects, accelerate device selection, reduce production costs, and shorten the cycle time for product development. Due to a vast range of rapidly changing designs, structures, and coatings, however, it is impossible to realize a practical inspection with conventional software. In this work, we therefore suggest a deep learning based defect detection algorithm that builds on a Faster Regional Convolutional Neural Network (Faster R-CNN) as a core component. While for related, more general object detection problems, the application of such models is straightforward, it turns out that our task exhibits some additional challenges. On the one hand, a sophisticated pre- and postprocessing of the data has to be deployed to make the application of the deep learning model feasible. On the other hand, we find that creating labeled training data is not a trivial task in our scenario, and one has to be extra careful with model evaluation. We can demonstrate in multiple empirical assessments that our algorithm can detect defects in diode lasers accurately and reliably in most cases. We analyze the results of our production-ready pipeline in detail, discuss its limitations and provide some proposals for further improvements. Y1 - 2023 U6 - https://doi.org/10.1117/12.2648691 VL - 12403 SP - 94 EP - 112 PB - SPIE ER - TY - JOUR A1 - Weilandt, Frank A1 - Behling, Robert A1 - Goncalves, Romulo A1 - Madadi, Arash A1 - Richter, Lorenz A1 - Sanona, Tiago A1 - Spengler, Daniel A1 - Welsch, Jona T1 - Early Crop Classification via Multi-Modal Satellite Data Fusion and Temporal Attention JF - Remote Sensing N2 - In this article, we propose a deep learning-based algorithm for the classification of crop types from Sentinel-1 and Sentinel-2 time series data which is based on the celebrated transformer architecture. Crucially, we enable our algorithm to do early classification, i.e., predict crop types at arbitrary time points early in the year with a single trained model (progressive intra-season classification). Such early season predictions are of practical relevance for instance for yield forecasts or the modeling of agricultural water balances, therefore being important for the public as well as the private sector. Furthermore, we improve the mechanism of combining different data sources for the prediction task, allowing for both optical and radar data as inputs (multi-modal data fusion) without the need for temporal interpolation. We can demonstrate the effectiveness of our approach on an extensive data set from three federal states of Germany reaching an average F1 score of 0.92 using data of a complete growing season to predict the eight most important crop types and an F1 score above 0.8 when doing early classification at least one month before harvest time. In carefully chosen experiments, we can show that our model generalizes well in time and space. Y1 - 2023 U6 - https://doi.org/10.3390/rs15030799 VL - 15 IS - 3 SP - 799 ER - TY - JOUR A1 - Masing, Berenike A1 - Lindner, Niels A1 - Ebert, Patricia T1 - Forward and Line-Based Cycle Bases for Periodic Timetabling JF - Operations Research Forum N2 - The optimization of periodic timetables is an indispensable planning task in public transport. Although the periodic event scheduling problem (PESP) provides an elegant mathematical formulation of the periodic timetabling problem that led to many insights for primal heuristics, it is notoriously hard to solve to optimality. One reason is that for the standard mixed-integer linear programming formulations, linear programming relaxations are weak, and the integer variables are of pure technical nature and in general do not correlate with the objective value. While the first problem has been addressed by developing several families of cutting planes, we focus on the second aspect. We discuss integral forward cycle bases as a concept to compute improved dual bounds for PESP instances. To this end, we develop the theory of forward cycle bases on general digraphs. Specifically for the application of timetabling, we devise a generic procedure to construct line-based event-activity networks and give a simple recipe for an integral forward cycle basis on such networks. Finally, we analyze the 16 railway instances of the benchmark library PESPlib, match them to the line-based structure, and use forward cycle bases to compute better dual bounds for 14 out of the 16 instances. Y1 - 2023 U6 - https://doi.org/10.1007/s43069-023-00229-0 VL - 4 IS - 3 SP - 53 ER - TY - GEN A1 - Peters-Kottig, Wolfgang A1 - Brandtner, Andreas A1 - Christof, Jürgen A1 - Hauffe, Yves A1 - Koch, Thorsten A1 - Kuo, Leslie A1 - Krause, Katja A1 - Müller, Anja A1 - Seeliger, Frank A1 - Stanek, Ursula A1 - Stöhr, Elena A1 - Vetter, Danilo A1 - Winkler, Alexander A1 - Zeyns, Andrea A1 - Rusch, Beate T1 - KOBV Jahresbericht 2021-2022 T3 - KOBV-Jahresbericht - 2021-2022 Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-91162 SN - 0934-5892 VL - 2021-2022 CY - Berlin ER - TY - THES A1 - Şirin, Ege T1 - Probabilistic Image Segmentation With Continuous Shape Representations Y1 - 2023 ER - TY - GEN A1 - Lindner, Niels A1 - Masing, Berenike T1 - On the Split Closure of the Periodic Timetabling Polytope N2 - The Periodic Event Scheduling Problem (PESP) is the central mathematical tool for periodic timetable optimization in public transport. PESP can be formulated in several ways as a mixed-integer linear program with typically general integer variables. We investigate the split closure of these formulations and show that split inequalities are identical with the recently introduced flip inequalities. While split inequalities are a general mixed-integer programming technique, flip inequalities are defined in purely combinatorial terms, namely cycles and arc sets of the digraph underlying the PESP instance. It is known that flip inequalities can be separated in pseudo-polynomial time. We prove that this is best possible unless P $=$ NP, but also observe that the complexity becomes linear-time if the cycle defining the flip inequality is fixed. Moreover, introducing mixed-integer-compatible maps, we compare the split closures of different formulations, and show that reformulation or binarization by subdivision do not lead to stronger split closures. Finally, we estimate computationally how much of the optimality gap of the instances of the benchmark library PESPlib can be closed exclusively by split cuts, and provide better dual bounds for five instances. T3 - ZIB-Report - 23-16 KW - Periodic Event Scheduling Problem KW - Periodic Timetabling KW - Split Closure KW - Mixed-Integer Programming Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-91156 SN - 1438-0064 ER -