@misc{TurnerBertholdBesanconetal., author = {Turner, Mark and Berthold, Timo and Besan{\c{c}}on, Mathieu and Koch, Thorsten}, title = {Cutting Plane Selection with Analytic Centers and Multiregression}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-89065}, abstract = {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 = {en} } @misc{SchuetteKlusHartmann, author = {Sch{\"u}tte, Christof and Klus, Stefan and Hartmann, Carsten}, title = {Overcoming the Timescale Barrier in Molecular Dynamics: Transfer Operators, Variational Principles, and Machine Learning}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88637}, abstract = {One of the main challenges in molecular dynamics is overcoming the "timescale barrier", a phrase used to describe that in many realistic molecular systems, biologically important rare transitions occur on timescales that are not accessible to direct numerical simulation, not even on the largest or specifically dedicated supercomputers. This article discusses how to circumvent the timescale barrier by a collection of transfer operator-based techniques that have emerged from dynamical systems theory, numerical mathematics, and machine learning over the last two decades. We will focus on how transfer operators can be used to approximate the dynamical behavior on long timescales, review the introduction of this approach into molecular dynamics, and outline the respective theory as well as the algorithmic development from the early numerics-based methods, via variational reformulations, to modern data-based techniques utilizing and improving concepts from machine learning. Furthermore, its relation to rare event simulation techniques will be explained, revealing a broad equivalence of variational principles for long-time quantities in MD. The article will mainly take a mathematical perspective and will leave the application to real-world molecular systems to the more than 1000 research articles already written on this subject.}, language = {en} } @misc{MasingLindnerLiebchen, author = {Masing, Berenike and Lindner, Niels and Liebchen, Christian}, title = {Periodic Timetabling with Integrated Track Choice for Railway Construction Sites}, issn = {1438-0064}, doi = {10.1016/j.jrtpm.2023.100416}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88626}, abstract = {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 = {en} } @misc{BertholdMexiSalvagnin, author = {Berthold, Timo and Mexi, Gioni and Salvagnin, Domenico}, title = {Using Multiple Reference Vectors and Objective Scaling in the Feasibility Pump}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88513}, abstract = {The Feasibility Pump (FP) is one of the best-known primal heuristics for mixed-integer programming (MIP): more than 15 papers suggested various modifications of all of its steps. So far, no variant considered information across multiple iterations, but all instead maintained the principle to optimize towards a single reference integer point. In this paper, we evaluate the usage of multiple reference vectors in all stages of the FP algorithm. In particular, we use LP-feasible vectors obtained during the main loop to tighten the variable domains before entering the computationally expensive enumeration stage. Moreover, we consider multiple integer reference vectors to explore further optimizing directions and introduce alternative objective scaling terms to balance the contributions of the distance functions and the original MIP objective. Our computational experiments demonstrate that the new method can improve performance on general MIP test sets. In detail, our modifications provide a 29.3\% solution quality improvement and 4.0\% running time improvement in an embedded setting, needing 16.0\% fewer iterations over a large test set of MIP instances. In addition, the method's success rate increases considerably within the first few iterations. In a standalone setting, we also observe a moderate performance improvement, which makes our version of FP suitable for the two main use-cases of the algorithm.}, language = {en} } @misc{BestuzhevaGleixnerVoelker, author = {Bestuzheva, Ksenia and Gleixner, Ambros and V{\"o}lker, Helena}, title = {Strengthening SONC Relaxations with Constraints Derived from Variable Bounds}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88306}, abstract = {Certificates of polynomial nonnegativity can be used to obtain tight dual bounds for polynomial optimization problems. We consider Sums of Nonnegative Circuit (SONC) polynomials certificates, which are well suited for sparse problems since the computational cost depends only on the number of terms in the polynomials and does not depend on the degrees of the polynomials. This work is a first step to integrating SONC-based relaxations of polynomial problems into a branch-and-bound algorithm. To this end, the SONC relaxation for constrained optimization problems is extended in order to better utilize variable bounds, since this property is key for the success of a relaxation in the context of branch-and-bound. Computational experiments show that the proposed extension is crucial for making the SONC relaxations applicable to most constrained polynomial optimization problems and for integrating the two approaches.}, language = {en} } @misc{RehfeldtFujisawaKochetal., author = {Rehfeldt, Daniel and Fujisawa, Katsuki and Koch, Thorsten and Nakao, Masahiro and Shinano, Yuji}, title = {Computing single-source shortest paths on graphs with over 8 trillion edges}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88180}, abstract = {This paper introduces an implementation for solving the single-source shortest path problem on distributed-memory machines. It is tailored to power-law graphs and scales to trillions of edges. The new implementation reached 2nd and 10th place in the latest Graph500 benchmark in June 2022 and handled the largest and second-largest graphs among all participants.}, language = {en} } @misc{StraubeWinkelmannHoefling, author = {Straube, Arthur and Winkelmann, Stefanie and H{\"o}fling, Felix}, title = {Accurate reduced models for the pH oscillations in the urea-urease reaction confined to giant lipid vesicles}, issn = {1438-0064}, doi = {10.12752/8817}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88179}, abstract = {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 = {en} } @misc{FujiiKimKojimaetal., author = {Fujii, Koichi and Kim, Sunyoung and Kojima, Masakazu and Mittelmann, Hans D. and Shinano, Yuji}, title = {The Largest Unsolved QAP Instance Tai256c Can Be Converted into A 256-dimensional Simple BQOP with A Single Cardinality Constraint}, issn = {1438-0064}, doi = {10.12752/8808}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88086}, abstract = {Tai256c is the largest unsolved quadratic assignment problem (QAP) instance in QAPLIB; a 1.48\% gap remains between the best known feasible objective value and lower bound of the unknown optimal value. This paper shows that the instance can be converted into a 256 dimensional binary quadratic optimization problem (BQOP) with a single cardinality constraint which requires the sum of the binary variables to be 92.The converted BQOP is much simpler than the original QAP tai256c and it also inherits some of the symmetry properties. However, it is still very difficult to solve. We present an efficient branch and bound method for improving the lower bound effectively. A new lower bound with 1.36\% gap is also provided.}, language = {en} } @misc{PetkovicZakiyeva, author = {Petkovic, Milena and Zakiyeva, Nazgul}, title = {Mathematical Optimization for Analyzing and Forecasting Nonlinear Network Time Series}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-88037}, abstract = {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 = {en} } @misc{YuekselErguenMostWyrwolletal., author = {Yueksel-Erguen, Inci and Most, Dieter and Wyrwoll, Lothar and Schmitt, Carlo and Zittel, Janina}, title = {Modeling the transition of the multimodal pan-European energy system including an integrated analysis of electricity and gas transport}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-87774}, abstract = {The European energy system has been through a fundamental transformation since the Paris Agreement to reduce greenhouse gas emissions. The transition involves several energy-generating and consuming sectors emphasizing sector coupling. The increase in the share of renewable energy sources has revealed the need for flexibility in the electri city grid. Thus, holistic planning of pathways towards decarbonized energy systems also involves assessing the gas infrastructure to provide such a flexibility and support for the security of supply. In this paper, we propose a workflow to investigate such optimal energy transition pathways considering sector coupling. This workflow involves an integrated operational analysis of the electricity market, its transmission grid, and the gas grid in high spatio-temporal resolution. In a case study on a pan-European scale between 2020-2050, we show that carbon neutrality can be reached within feasible additional costs and in time. However, the manifestation of the potential pathways strongly depends on political and technological constraints. Sector coupling acts as an enabler of cross-border cooperation to achieve both, decarbonization and security of supply.}, language = {en} }