TY - CHAP A1 - Sofranac, Boro A1 - Gleixner, Ambros A1 - Pokutta, Sebastian T1 - An Algorithm-Independent Measure of Progress for Linear Constraint Propagation T2 - 27th International Conference on Principles and Practice of Constraint Programming (CP 2021) N2 - Propagation of linear constraints has become a crucial sub-routine in modern Mixed-Integer Programming (MIP) solvers. In practice, iterative algorithms with tolerance-based stopping criteria are used to avoid problems with slow or infinite convergence. However, these heuristic stopping criteria can pose difficulties for fairly comparing the efficiency of different implementations of iterative propagation algorithms in a real-world setting. Most significantly, the presence of unbounded variable domains in the problem formulation makes it difficult to quantify the relative size of reductions performed on them. In this work, we develop a method to measure -- independently of the algorithmic design -- the progress that a given iterative propagation procedure has made at a given point in time during its execution. Our measure makes it possible to study and better compare the behavior of bounds propagation algorithms for linear constraints. We apply the new measure to answer two questions of practical relevance: (i) We investigate to what extent heuristic stopping criteria can lead to premature termination on real-world MIP instances. (ii) We compare a GPU-parallel propagation algorithm against a sequential state-of-the-art implementation and show that the parallel version is even more competitive in a real-world setting than originally reported. Y1 - 2021 U6 - https://doi.org/10.4230/LIPIcs.CP.2021.52 VL - 210 SP - 52:1 EP - 52:17 ER - TY - CHAP A1 - Sofranac, Boro A1 - Gleixner, Ambros A1 - Pokutta, Sebastian T1 - Accelerating Domain Propagation: an Efficient GPU-Parallel Algorithm over Sparse Matrices T2 - 2020 IEEE/ACM 10th Workshop on Irregular Applications: Architectures and Algorithms (IA3) N2 - Fast domain propagation of linear constraints has become a crucial component of today's best algorithms and solvers for mixed integer programming and pseudo-boolean optimization to achieve peak solving performance. Irregularities in the form of dynamic algorithmic behaviour, dependency structures, and sparsity patterns in the input data make efficient implementations of domain propagation on GPUs and, more generally, on parallel architectures challenging. This is one of the main reasons why domain propagation in state-of-the-art solvers is single thread only. In this paper, we present a new algorithm for domain propagation which (a) avoids these problems and allows for an efficient implementation on GPUs, and is (b) capable of running propagation rounds entirely on the GPU, without any need for synchronization or communication with the CPU. We present extensive computational results which demonstrate the effectiveness of our approach and show that ample speedups are possible on practically relevant problems: on state-of-the-art GPUs, our geometric mean speed-up for reasonably-large instances is around 10x to 20x and can be as high as 195x on favorably-large instances. Y1 - 2020 U6 - https://doi.org/10.1109/IA351965.2020.00007 N1 - URL of the Slides: https://app.box.com/s/qy0pjmhtbm7shk2ypxjxlh2sj4nudvyu N1 - URL of the Abstract: http://www.pokutta.com/blog/research/2020/09/20/gpu-prob.html SP - 1 EP - 11 ER - TY - JOUR A1 - Šofranac, Boro A1 - Gleixner, Ambros A1 - Pokutta, Sebastian T1 - Accelerating domain propagation: An efficient GPU-parallel algorithm over sparse matrices JF - Parallel Computing N2 - • 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. Y1 - 2022 U6 - https://doi.org/10.1016/j.parco.2021.102874 VL - 109 SP - 102874 ER - TY - JOUR A1 - Gleixner, Ambros A1 - Hendel, Gregor A1 - Gamrath, Gerald A1 - Achterberg, Tobias A1 - Bastubbe, Michael A1 - Berthold, Timo A1 - Christophel, Philipp M. A1 - Jarck, Kati A1 - Koch, Thorsten A1 - Linderoth, Jeff A1 - Lübbecke, Marco A1 - Mittelmann, Hans A1 - Ozyurt, Derya A1 - Ralphs, Ted A1 - Salvagnin, Domenico A1 - Shinano, Yuji T1 - MIPLIB 2017: Data-Driven Compilation of the 6th Mixed-Integer Programming Library JF - Mathematical Programming Computation N2 - We report on the selection process leading to the sixth version of the Mixed Integer Programming Library. Selected from an initial pool of over 5,000 instances, the new MIPLIB 2017 collection consists of 1,065 instances. A subset of 240 instances was specially selected for benchmarking solver performance. For the first time, the compilation of these sets was done using a data-driven selection process supported by the solution of a sequence of mixed integer optimization problems, which encoded requirements on diversity and balancedness with respect to instance features and performance data. Y1 - 2021 U6 - https://doi.org/10.1007/s12532-020-00194-3 VL - 13 IS - 3 SP - 443 EP - 490 ER - TY - GEN A1 - Bestuzheva, Ksenia A1 - Völker, Helena A1 - Gleixner, Ambros T1 - Strengthening SONC Relaxations with Constraints Derived from Variable Bounds N2 - Nonnegativity certificates can be used to obtain tight dual bounds for polynomial optimization problems. Hierarchies of certificate-based relaxations ensure convergence to the global optimum, but higher levels of such hierarchies can become very computationally expensive, and the well-known sums of squares hierarchies scale poorly with the degree of the polynomials. This has motivated research into alternative certificates and approaches to global optimization. We consider sums of nonnegative circuit polynomials (SONC) certificates, which are well-suited for sparse problems since the computational cost depends on the number of terms in the polynomials and does not depend on the degrees of the polynomials. We propose a method that guarantees that given finite variable domains, a SONC relaxation will yield a finite dual bound. This method opens up a new approach to utilizing variable bounds in SONC-based methods, which is particularly crucial for integrating SONC relaxations into branch-and-bound algorithms. We report on computational experiments with incorporating SONC relaxations into the spatial branch-and-bound algorithm of the mixed-integer nonlinear programming framework SCIP. Applying our strengthening method increases the number of instances where the SONC relaxation of the root node yielded a finite dual bound from 9 to 330 out of 349 instances in the test set. Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-89510 SN - 1438-0064 ER - TY - GEN A1 - Bestuzheva, Ksenia A1 - Gleixner, Ambros A1 - Völker, Helena T1 - Strengthening SONC Relaxations with Constraints Derived from Variable Bounds N2 - 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. T3 - ZIB-Report - 22-23 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-88306 SN - 1438-0064 ER - TY - JOUR A1 - Ramin, Elham A1 - Bestuzheva, Ksenia A1 - Gargalo, Carina A1 - Ramin, Danial A1 - Schneider, Carina A1 - Ramin, Pedram A1 - Flores-Alsina, Xavier A1 - Andersen, Maj M. A1 - Gernaey, Krist V. T1 - Incremental design of water symbiosis networks with prior knowledge: The case of an industrial park in Kenya JF - Science of the Total Environment N2 - Industrial parks have a high potential for recycling and reusing resources such as water across companies by creating symbiosis networks. In this study, we introduce a mathematical optimization framework for the design of water network integration in industrial parks formulated as a large-scale standard mixed-integer non-linear programming (MINLP) problem. The novelty of our approach relies on i) developing a multi-level incremental optimization framework for water network synthesis, ii) including prior knowledge of demand growth and projected water scarcity to evaluate the significance of water-saving solutions, iii) incorporating a comprehensive formulation of water network synthesis problem including multiple pollutants and different treatment units and iv) performing a multi-objective optimization of the network including freshwater savings and relative cost of the network. The significance of the proposed optimization framework is illustrated by applying it to an existing industrial park in a water-scarce region in Kenya. Firstly, we illustrated the benefits of including prior knowledge to prevent an over-design of the network at the early stages. In the case study, we achieved a more flexible and expandable water network with 36% lower unit cost at the early stage and 15% lower unit cost at later stages for the overall maximum freshwater savings of 25%. Secondly, multi-objective analysis suggests an optimum freshwater savings of 14% to reduce the unit cost of network by half. Moreover, the significance of symbiosis networks is highlighted by showing that intra-company connections can only achieve a maximum freshwater savings of 17% with significantly higher unit cost (+45%). Finally, we showed that the values of symbiosis connectivity index in the Pareto front correspond to higher freshwater savings, indicating the significant role of the symbiosis network in the industrial park under study. This is the first study, where all the above elements have been taken into account simultaneously for the design of a water reuse network. Y1 - 2021 U6 - https://doi.org/https://doi.org/10.1016/j.scitotenv.2020.141706 VL - 751 ER - TY - CHAP A1 - Bestuzheva, Ksenia A1 - Gleixner, Ambros A1 - Völker, Helena T1 - Strengthening SONC Relaxations with Constraints Derived from Variable Bounds T2 - Proceedings of the Hungarian Global Optimization Workshop HUGO 2022 N2 - 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. Y1 - 2022 SP - 41 EP - 44 ER - TY - GEN A1 - Prause, Felix A1 - Borndörfer, Ralf A1 - Grimm, Boris A1 - Tesch, Alexander T1 - Approximating the RSRP with Predictive Maintenance N2 - We study the solution of the rolling stock rotation problem with predictive maintenance (RSRP-PM) by an iterative refinement approach that is based on a state-expanded event-graph. In this graph, the states are parameters of a failure distribution, and paths correspond to vehicle rotations with associated health state approximations. An optimal set of paths including maintenance can be computed by solving an integer linear program. Afterwards, the graph is refined and the procedure repeated. An associated linear program gives rise to a lower bound that can be used to determine the solution quality. Computational results for two instances derived from real world timetables of a German railway company are presented. The results show the effectiveness of the approach and the quality of the solutions. T3 - ZIB-Report - 23-04 KW - Rolling Stock Rotation Planning KW - Predictive Maintenance KW - Integer Linear Programming KW - Heuristic KW - Lower Bound Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-89531 SN - 1438-0064 ER - TY - GEN A1 - Prause, Felix T1 - A Multi-Swap Heuristic for Rolling Stock Rotation Planning with Predictive Maintenance N2 - We present a heuristic solution approach for the rolling stock rotation problem with predictive maintenance (RSRP-PdM). The task of this problem is to assign a sequence of trips to each of the vehicles and to schedule their maintenance such that all trips can be operated. Here, the health states of the vehicles are considered to be random variables distributed by a family of probability distribution functions, and the maintenance services should be scheduled based on the failure probability of the vehicles. The proposed algorithm first generates a solution by solving an integer linear program and then heuristically improves this solution by applying a local search procedure. For this purpose, the trips assigned to the vehicles are split up and recombined, whereby additional deadhead trips can be inserted between the partial assignments. Subse- quently, the maintenance is scheduled by solving a shortest path problem in a state-expanded version of a space-time graph restricted to the trips of the individual vehicles. The solution approach is tested and evaluated on a set of test instances based on real-world timetables. T3 - ZIB-Report - 23-29 KW - Rolling stock rotation planning KW - Predictive maintenance KW - Heuristic KW - State-expanded graph model KW - Integer linear program Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-93133 SN - 1438-0064 ER - TY - JOUR A1 - Prause, Felix A1 - Borndörfer, Ralf T1 - An Iterative Refinement Approach for the Rolling Stock Rotation Problem with Predictive Maintenance N2 - The rolling stock rotation problem with predictive maintenance (RSRP-PdM) involves the assignment of trips to a fleet of vehicles with integrated maintenance scheduling based on the predicted failure probability of the vehicles. These probabilities are determined by the health states of the vehicles, which are considered to be random variables distributed by a parameterized family of probability distribution functions. During the operation of the trips, the corresponding parameters get updated. In this article, we present a dual solution approach for RSRP-PdM and generalize a linear programming based lower bound for this problem to families of probability distribution functions with more than one parameter. For this purpose, we define a rounding function that allows for a consistent underestimation of the parameters and model the problem by a state-expanded event-graph in which the possible states are restricted to a discrete set. This induces a flow problem that is solved by an integer linear program. We show that the iterative refinement of the underlying discretization leads to solutions that converge from below to an optimal solution of the original instance. Thus, the linear relaxation of the considered integer linear program results in a lower bound for RSRP-PdM. Finally, we report on the results of computational experiments conducted on a library of test instances. Y1 - 2024 ER - TY - CHAP A1 - Prause, Felix T1 - A Multi-Swap Heuristic for Rolling Stock Rotation Planning with Predictive Maintenance T2 - Proceedings of the 11th International Network Optimization Conference (INOC), Dublin, Ireland, March 11-23, 2024 N2 - We present a heuristic solution approach for the rolling stock rotation problem with predictive maintenance (RSRP-PdM). The task of this problem is to assign a sequence of trips to each of the vehicles and to schedule their maintenance such that all trips can be operated. Here, the health states of the vehicles are considered to be random variables distributed by a family of probability distribution functions, and the maintenance services should be scheduled based on the failure probability of the vehicles. The proposed algorithm first generates a solution by solving an integer linear program and then heuristically improves this solution by applying a local search procedure. For this purpose, the trips assigned to the vehicles are split up and recombined, whereby additional deadhead trips can be inserted between the partial assignments. Subsequently, the maintenance is scheduled by solving a shortest path problem in a state-expanded version of a space-time graph restricted to the trips of the individual vehicles. The solution approach is tested and evaluated on a set of test instances based on real-world timetables. Y1 - 2024 U6 - https://doi.org/10.48786/inoc.2024.11 SP - 58 EP - 63 ER - TY - JOUR A1 - Prause, Felix A1 - Borndörfer, Ralf A1 - Grimm, Boris A1 - Tesch, Alexander T1 - Approximating rolling stock rotations with integrated predictive maintenance JF - Journal of Rail Transport Planning & Management N2 - We study the solution of the rolling stock rotation problem with predictive maintenance (RSRP-PdM) by an iterative refinement approach that is based on a state-expanded event-graph. In this graph, the states are parameters of a failure distribution, and paths correspond to vehicle rotations with associated health state approximations. An optimal set of paths including maintenance can be computed by solving an integer linear program. Afterwards, the graph is refined and the procedure repeated. An associated linear program gives rise to a lower bound that can be used to determine the solution quality. Computational results for six instances derived from real-world timetables of a German railway company are presented. The results show the effectiveness of the approach and the quality of the solutions. Y1 - 2024 U6 - https://doi.org/10.1016/j.jrtpm.2024.100434 VL - 30 SP - 100434 ER - TY - GEN A1 - Prause, Felix A1 - Borndörfer, Ralf T1 - Construction of a Test Library for the Rolling Stock Rotation Problem with Predictive Maintenance N2 - We describe the development of a test library for the rolling stock rotation problem with predictive maintenance (RSRP-PdM). Our approach involves the utilization of genuine timetables from a private German railroad company. The generated instances incorporate probability distribution functions for modeling the health states of the vehicles and the considered trips possess varying degradation functions. RSRP-PdM involves assigning trips to a fleet of vehicles and scheduling their maintenance based on their individual health states. The goal is to minimize the total costs consisting of operational costs and the expected costs associated with vehicle failures. The failure probability is dependent on the health states of the vehicles, which are assumed to be random variables distributed by a family of probability distributions. Each distribution is represented by the parameters characterizing it and during the operation of the trips, these parameters get altered. Our approach incorporates non-linear degradation functions to describe the inference of the parameters but also linear ones could be applied. The resulting instances consist of the timetables of the individual lines that use the same vehicle type. Overall, we employ these assumptions and utilize open-source data to create a library of instances with varying difficulty. Our approach is vital for evaluating and comparing algorithms designed to solve the RSRP-PdM. T3 - ZIB-Report - 23-20 KW - Rolling Stock Rotation Planning KW - Predictive Maintenance KW - Test Library Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-91734 SN - 1438-0064 ER - TY - CHAP A1 - Prause, Felix A1 - Borndörfer, Ralf T1 - A Bayesian Rolling Horizon Approach for Rolling Stock Rotation Planning with Predictive Maintenance T2 - 24th Symposium on Algorithmic Approaches for Transportation Modelling, Optimization, and Systems (ATMOS 2024) N2 - We consider the rolling stock rotation planning problem with predictive maintenance (RSRP-PdM), where a timetable given by a set of trips must be operated by a fleet of vehicles. Here, the health states of the vehicles are assumed to be random variables, and their maintenance schedule should be planned based on their predicted failure probabilities. Utilizing the Bayesian update step of the Kalman filter, we develop a rolling horizon approach for RSRP-PdM, in which the predicted health state distributions are updated as new data become available. This approach reduces the uncertainty of the health states and thus improves the decision-making basis for maintenance planning. To solve the instances, we employ a local neighborhood search, which is a modification of a heuristic for RSRP-PdM, and demonstrate its effectiveness. Using this solution algorithm, the presented approach is compared with the results of common maintenance strategies on test instances derived from real-world timetables. The obtained results show the benefits of the rolling horizon approach. Y1 - 2024 U6 - https://doi.org/10.4230/OASIcs.ATMOS.2024.13 VL - 123 SP - 13:1 EP - 13:19 ER - TY - JOUR A1 - Bestuzheva, Ksenia A1 - Chmiela, Antonia A1 - Müller, Benjamin A1 - Serrano, Felipe A1 - Vigerske, Stefan A1 - Wegscheider, Fabian T1 - Global Optimization of Mixed-Integer Nonlinear Programs with SCIP 8.0 JF - Journal of Global Optimization N2 - For over ten years, the constraint integer programming framework SCIP has been extended by capabilities for the solution of convex and nonconvex mixed-integer nonlinear programs (MINLPs). With the recently published version 8.0, these capabilities have been largely reworked and extended. This paper discusses the motivations for recent changes and provides an overview of features that are particular to MINLP solving in SCIP. Further, difficulties in benchmarking global MINLP solvers are discussed and a comparison with several state-of-the-art global MINLP solvers is provided. Y1 - 2023 U6 - https://doi.org/10.1007/s10898-023-01345-1 ER - TY - CHAP A1 - Chmiela, Antonia A1 - Gleixner, Ambros A1 - Lichocki, Pawel A1 - Pokutta, Sebastian T1 - Online Learning for Scheduling MIP Heuristics T2 - Integration of Constraint Programming, Artificial Intelligence, and Operations Research N2 - Mixed Integer Programming (MIP) is NP-hard, and yet modern solvers often solve large real-world problems within minutes. This success can partially be attributed to heuristics. Since their behavior is highly instance-dependent, relying on hard-coded rules derived from empirical testing on a large heterogeneous corpora of benchmark instances might lead to sub-optimal performance. In this work, we propose an online learning approach that adapts the application of heuristics towards the single instance at hand. We replace the commonly used static heuristic handling with an adaptive framework exploiting past observations about the heuristic’s behavior to make future decisions. In particular, we model the problem of controlling Large Neighborhood Search and Diving – two broad and complex classes of heuristics – as a multi-armed bandit problem. Going beyond existing work in the literature, we control two different classes of heuristics simultaneously by a single learning agent. We verify our approach numerically and show consistent node reductions over the MIPLIB 2017 Benchmark set. For harder instances that take at least 1000 seconds to solve, we observe a speedup of 4%. Y1 - 2023 U6 - https://doi.org/10.1007/978-3-031-33271-5_8 VL - 13884 SP - 114 EP - 123 PB - Springer, Cham ER - TY - CHAP A1 - Chmiela, Antonia A1 - Muñoz, Gonzalo A1 - Serrano, Felipe T1 - Monoidal strengthening and unique lifting in MIQCPs T2 - Integer Programming and Combinatorial Optimization. IPCO 2023. N2 - Using the recently proposed maximal quadratic-free sets and the well-known monoidal strengthening procedure, we show how to improve inter- section cuts for quadratically-constrained optimization problems by exploiting integrality requirements. We provide an explicit construction that allows an efficient implementation of the strengthened cuts along with computational results showing their improvements over the standard intersection cuts. We also show that, in our setting, there is unique lifting which implies that our strengthening procedure is generating the best possible cut coefficients for the integer variables. Y1 - 2023 U6 - https://doi.org/10.1007/978-3-031-32726-1_7 VL - 13904 SP - 87 EP - 99 ER - TY - JOUR A1 - Gorgulla, Christoph A1 - Garza, Alejandro J. A1 - Kapil, Venkat A1 - Fackeldey, Konstantin T1 - QUASAR: A Flexible QM-MM Method for Biomolecular Systems based on Restraining Spheres JF - Computer Physics Communications N2 - Quantum mechanical models of molecules theoretically offer unprecedented accuracy in predicting values associated with these systems, including the free energy of interaction between two molecules. However, high-accuracy quantum mechanical methods are computationally too expensive to be applied to larger systems, including most biomolecular systems such as proteins. To circumvent this challenge, the hybrid quantum mechanics/molecular mechanics (QM/MM) method was developed, allowing one to treat only the most important part of the system on the quantum mechanical level and the remaining part on the classical level. To date, QM/MM simulations for biomolecular systems have been carried out almost exclusively on the electronic structure level, neglecting nuclear quantum effects (NQEs). Yet NQEs can play a major role in biomolecular systems [1]. Here, we present i-QI, a QM/MM client for the path integral molecular dynamics (PIMD) software i-PI [2, 3, 4]. i-QI allows for carrying out QM/MM simulations simultaneously, allowing for the inclusion of electronic as well as nuclear quantum effects. i-QI implements a new QM/MM scheme based on constraining potentials called QUASAR, which allows handling diffusive systems, such as biomolecules solvated in water solvent. The QUASAR method is suitable in particular when the properties of interest are equilibrium properties, such as the free energy of binding. i-QI is freely available and open source, and we demonstrate it on a test system. KW - QM-MM Methods KW - Path Integral KW - biomolecular systems KW - CADD KW - Free Energy KW - Binding Y1 - 2025 U6 - https://doi.org/10.1016/j.cpc.2025.109949 SN - 0010-4655 VL - 320 ER - TY - GEN A1 - Bestuzheva, Ksenia A1 - Chmiela, Antonia A1 - Müller, Benjamin A1 - Serrano, Felipe A1 - Vigerske, Stefan A1 - Wegscheider, Fabian T1 - Global Optimization of Mixed-Integer Nonlinear Programs with SCIP 8.0 N2 - For over ten years, the constraint integer programming framework SCIP has been extended by capabilities for the solution of convex and nonconvex mixed-integer nonlinear programs (MINLPs). With the recently published version~8.0, these capabilities have been largely reworked and extended. This paper discusses the motivations for recent changes and provides an overview of features that are particular to MINLP solving in SCIP. Further, difficulties in benchmarking global MINLP solvers are discussed and a comparison with several state-of-the-art global MINLP solvers is provided. T3 - ZIB-Report - 23-01 Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-89348 SN - 1438-0064 ER -