@misc{RiberaBorrellQuerRichteretal., author = {Ribera Borrell, Enric and Quer, Jannes and Richter, Lorenz and Sch{\"u}tte, Christof}, title = {Improving control based importance sampling strategies for metastable diffusions via adapted metadynamics}, issn = {1438-0064}, abstract = {Sampling rare events in metastable dynamical systems is often a computationally expensive task and one needs to resort to enhanced sampling methods such as importance sampling. Since we can formulate the problem of finding optimal importance sampling controls as a stochastic optimization problem, this then brings additional numerical challenges and the convergence of corresponding algorithms might as well suffer from metastabilty. In this article we address this issue by combining systematic control approaches with the heuristic adaptive metadynamics method. Crucially, we approximate the importance sampling control by a neural network, which makes the algorithm in principle feasible for high dimensional applications. We can numerically demonstrate in relevant metastable problems that our algorithm is more effective than previous attempts and that only the combination of the two approaches leads to a satisfying convergence and therefore to an efficient sampling in certain metastable settings.}, language = {en} } @misc{MasingLindnerEbert, author = {Masing, Berenike and Lindner, Niels and Ebert, Patricia}, title = {Forward and Line-Based Cycle Bases for Periodic Timetabling}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-89731}, abstract = {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.}, language = {en} } @misc{ShinanoHeinzVigerskeetal., author = {Shinano, Yuji and Heinz, Stefan and Vigerske, Stefan and Winkler, Michael}, title = {FiberSCIP - A shared memory parallelization of SCIP}, issn = {1438-0064}, doi = {10.1287/ijoc.2017.0762}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-42595}, abstract = {Recently, parallel computing environments have become significantly popular. In order to obtain the benefit of using parallel computing environments, we have to deploy our programs for these effectively. This paper focuses on a parallelization of SCIP (Solving Constraint Integer Programs), which is a MIP solver and constraint integer programming framework available in source code. There is a parallel extension of SCIP named ParaSCIP, which parallelizes SCIP on massively parallel distributed memory computing environments. This paper describes FiberSCIP, which is yet another parallel extension of SCIP to utilize multi-threaded parallel computation on shared memory computing environments, and has the following contributions: First, the basic concept of having two parallel extensions and the relationship between them and the parallelization framework provided by UG (Ubiquity Generator) is presented, including an implementation of deterministic parallelization. Second, the difficulties to achieve a good performance that utilizes all resources on an actual computing environment and the difficulties of performance evaluation of the parallel solvers are discussed. Third, a way to evaluate the performance of new algorithms and parameter settings of the parallel extensions is presented. Finally, current performance of FiberSCIP for solving mixed-integer linear programs (MIPs) and mixed-integer non-linear programs (MINLPs) in parallel is demonstrated.}, language = {en} } @misc{EhlkeRammLameckeretal., author = {Ehlke, Moritz and Ramm, Heiko and Lamecker, Hans and Hege, Hans-Christian and Zachow, Stefan}, title = {Fast Generation of Virtual X-ray Images from Deformable Tetrahedral Meshes}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-41896}, abstract = {We propose a novel GPU-based approach to render virtual X-ray projections of deformable tetrahedral meshes. These meshes represent the shape and the internal density distribution of a particular anatomical structure and are derived from statistical shape and intensity models (SSIMs). We apply our method to improve the geometric reconstruction of 3D anatomy (e.g.\ pelvic bone) from 2D X-ray images. For that purpose, shape and density of a tetrahedral mesh are varied and virtual X-ray projections are generated within an optimization process until the similarity between the computed virtual X-ray and the respective anatomy depicted in a given clinical X-ray is maximized. The OpenGL implementation presented in this work deforms and projects tetrahedral meshes of high resolution (200.000+ tetrahedra) at interactive rates. It generates virtual X-rays that accurately depict the density distribution of an anatomy of interest. Compared to existing methods that accumulate X-ray attenuation in deformable meshes, our novel approach significantly boosts the deformation/projection performance. The proposed projection algorithm scales better with respect to mesh resolution and complexity of the density distribution, and the combined deformation and projection on the GPU scales better with respect to the number of deformation parameters. The gain in performance allows for a larger number of cycles in the optimization process. Consequently, it reduces the risk of being stuck in a local optimum. We believe that our approach contributes in orthopedic surgery, where 3D anatomy information needs to be extracted from 2D X-rays to support surgeons in better planning joint replacements.}, language = {en} } @misc{OrlowskiWernerWessaely, author = {Orlowski, Sebastian and Werner, Axel and Wess{\"a}ly, Roland}, title = {Estimating trenching costs in FTTx network planning}, issn = {1438-0064}, doi = {10.1007/978-3-642-29210-1_15}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-14884}, abstract = {In this paper we assess to which extent trenching costs of an FTTx network are unavoidable, even if technical side constraints are neglected. For that purpose we present an extended Steiner tree model. Using a variety of realistic problem instances we demonstrate that the total trenching cost can only be reduced by about 5 percent in realistic scenarios. This work has been funded by BMBF (German Federal Ministry of Education and Research) within the program "KMU-innovativ".}, language = {en} } @misc{Paskin, type = {Master Thesis}, author = {Paskin, Martha}, title = {Estimating 3D Shape of the Head Skeleton of Basking Sharks Using Annotated Landmarks on a 2D Image}, abstract = {Basking sharks are thought to be one of the most efficient filter-feeding fish in terms of the throughput of water filtered through their gills. Details about the underlying morphology of their branchial region have not been studied due to various challenges in acquiring real-world data. The present thesis aims to facilitate this, by developing a mathematical shape model which constructs the 3D structure of the head skeleton of a basking shark using annotated landmarks on a single 2D image. This is an ill-posed problem as estimating the depth of a 3D object from a single 2D view is, in general, not possible. To reduce this ambiguity, we create a set of pre-defined training shapes in 3D from CT scans of basking sharks. First, the damaged structures of the sharks in the scans are corrected via solving a set of optimization problems, before using them as accurate 3D representations of the object. Then, two approaches are employed for the 2D-to-3D shape fitting problem-an Active Shape Model approach and a Kendall's Shape Space approach. The former represents a shape as a point on a high-dimensional Euclidean space, whereas the latter represents a shape as an equivalence class of points in this Euclidean space. Kendall's shape space approach is a novel technique that has not yet been applied in this context, and a comprehensive comparison of the two approaches suggests this approach to be superior for the problem at hand. This can be credited to an improved interpolation of the training shapes.}, language = {en} } @masterthesis{Witzig, type = {Bachelor Thesis}, author = {Witzig, Jakob}, title = {Effiziente Reoptimierung in Branch\&Bound-Verfahren f{\"u}r die Steuerung von Aufz{\"u}gen}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-42210}, school = {Zuse Institute Berlin (ZIB)}, pages = {111}, abstract = {Heutzutage ist eine Vielzahl der mehrst{\"o}ckigen Geb{\"a}ude mit Personenaufzugsgruppen ausgestattet. Uns wohl bekannt sind die sogenannten konventionellen Systeme. Bei diesen Systemen bet{\"a}tigt jeder ankommende Passagier eine der beiden Richtungstasten und teilt dem dahinterstehenden Steuerungsalgorithmus seine gew{\"u}nschte Startetage und Fahrtrichtung mit. Betreten wird der zuerst auf der Startetage ankommende Aufzug mit gleicher Fahrtrichtung und ausreichend Kapazit{\"a}t. Die entsprechende Zieletage wird dem System erst nach dem Betreten der Fahrgastkabine mitgeteilt. Neben diesen konventionellen Systemen gibt es Aufzugsgruppen mit Zielrufsteuerung. Die Besonderheit eines zielrufgesteuerten Systems ist, dass ein ankommender Passagier bereits auf der Startetage seine gew{\"u}nschte Zieletage angibt und eine R{\"u}ckmeldung vom System erh{\"a}lt, welchen Aufzug er nutzen soll. Diese Zuweisung durch das System hat das Ziel, die Warte- und Reisezeiten der Passagiere zu minimieren. Ein wesentlicher Faktor bei der Berechnung warte- und reisezeitminimaler Fahrpl{\"a}ne ist das momentane Verkehrsmuster. Eine Einteilung der Verkehrsszenarien l{\"a}sst sich am besten bei B{\"u}rogeb{\"a}uden vornehmen. So ist es typisch f{\"u}r die Morgenstunden, dass jeder Passagier auf einer Zugangsebene seine Fahrt beginnt und alle Passagiere die gleiche Fahrtrichtung haben. Unter einer Zugangsebene ist z. B. der Haupteingang oder ein Parkdeck zu verstehen. Ein weiterer wesentlicher Punkt bei Zielrufsystemen ist die Art der Zuweisung der Passagiere durch das System. Zum einen gibt es unmittelbar zuweisende (UZ-) Systeme. In einem UZ-System wird nach jeder Ankunft eines Passagiers eine Momentaufnahme des momentanen Verkehrs erstellt und es findet eine Neuplanung und Zuweisung statt. Eine solche Momentaufnahme werden wir im sp{\"a}teren Verkauf als Schnappschussproblem bezeichnen. Jeder Passagier bekommt im Anschluss an die L{\"o}sung des Schnappschussproblems eine Mitteilung vom System, z. B. {\"u}ber ein Display, welchen Aufzug er benutzen soll. Zum anderen gibt es verz{\"o}gert zuweisende (VZ-) Systeme. In diesen Systemen wird die Erstellung und L{\"o}sung eines Schnappschussproblems bis kurz vor Ankunft eines Aufzuges auf einer Etage verz{\"o}gert. In einem VZ-System teilt das System allen wartenden Passagieren die geplanten Zieletagen des ankommenden Aufzugs mit. Jeder Passagier, der einen Ruf get{\"a}tigt hat und zu einer dieser Zieletagen fahren will, kann jetzt diesen Aufzug betreten. Durch die Verz{\"o}gerung muss im Vergleich zu einem UZ-System eine weitaus gr{\"o}ßere Menge von Passagieren zugewiesen werden. Dadurch kann der L{\"o}sungsprozess bedeutend aufw{\"a}ndiger werden. Vorteil eines VZ-Systems ist hingegen der gr{\"o}ßere Freiheitsgrad bei der Optimierung, da aufgrund der sp{\"a}ten Zuweisung die weitere Verkehrsentwicklung mit einbezogen werden kann. VZ-Systeme sind aufgrund des gr{\"o}ßeren Freiheitsgrades interessant f{\"u}r die Praxis ist, wir uns demzufolge in dieser Arbeit mit einer effizienteren L{\"o}sung dieser Art von Schnappschussproblemen befassen. Es gen{\"u}gt dabei den L{\"o}sungsprozess eines Schnappschussproblems zu betrachten. Das Ziel ist eine Reduzierung der ben{\"o}tigten Rechenzeit. Unter Reoptimierung verstehen wir die Konstruktion zul{\"a}ssiger Spalten in den jeweiligen Iterationsrunden der Spaltengenerierung innerhalb eines Schnappschussproblems. Als eine Iterationsrunde bezeichnet wir einer Menge zul{\"a}ssiger Touren mit negativen reduzierten Kosten. Eine effiziente Reoptimierung zeichnet sich durch die Wiederverwendung und Aufbereitung von Informationen aus vorangegangenen Iterationsrunden desselben Schnappschussproblems aus. Zu den wichtigen Informationen geh{\"o}rt der konstruierte Suchbaum der vorherigen Iterationsrunde mit seinen ausgeloteten (abgeschnittenen) Bl{\"a}ttern sowie konstruierten Touren bzw. Spalten, welche in der Iterationsrunde ihrer Konstruktion nicht zur L{\"o}sung des Teilproblems der Spaltengenerierung beitrugen. Eine solche Wiederverwendung und Aufbereitung von Informationen nennen wir Warmstart.}, language = {de} } @misc{BeckerHiller, author = {Becker, Kai-Helge and Hiller, Benjamin}, title = {Efficient Enumeration of Acyclic Graph Orientations with Sources or Sinks Revisited}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-77684}, abstract = {In a recent paper, Conte et al. [CGMR2017] presented an algorithm for enumerating all acyclic orientations of a graph G=(V,E) with a single source (and related orientations) with delay O(|V||E|). In this paper we revisit the problem by going back to an early paper by de Fraysseix et al. [FMR1995], who proposed an algorithm for enumerating all bipolar orientations of a graph based on a recursion formula. We first formalize de Fraysseix et al.'s algorithm for bipolar orientations and determine that its delay is also O(|V||E|). We then apply their recursion formula to the case of Conte et al.'s enumeration problem and show that this yields a more efficient enumeration algorithm with delay O(\sqrt(|V|)|E|). Finally, a way to further streamline the algorithm that leads to a particularly simple implementation is suggested.}, language = {en} } @misc{ChraparyDalitzNeunetal., author = {Chrapary, Hagen and Dalitz, Wolfgang and Neun, Winfried and Sperber, Wolfram}, title = {Design, concepts, and state of the art of the swMATH service}, issn = {1438-0064}, doi = {10.1007/s11786-017-0305-5}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-62263}, abstract = {In this paper, the concepts and design for an efficient information service for mathematical software and further mathematical research data are presented. The publication-based approach and the Web-based approach are the main building blocks of the service and will be discussed. Heuristic methods are used for identification, extraction, and ranking of information about software and other mathematical research data. The methods provide not only information about the research data but also link software and mathematical research data to the scientific context.}, language = {en} } @misc{NielsenWeber, author = {Nielsen, Adam and Weber, Marcus}, title = {Computing the nearest reversible Markov chain}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-53292}, abstract = {Reversible Markov chains are the basis of many applications. However, computing transition probabilities by a finite sampling of a Markov chain can lead to truncation errors. Even if the original Markov chain is reversible, the approximated Markov chain might be non-reversible and will lose important properties, like the real valued spectrum. In this paper, we show how to find the closest reversible Markov chain to a given transition matrix. It turns out that this matrix can be computed by solving a convex minimization problem.}, language = {en} } @article{NielsenWeber, author = {Nielsen, Adam and Weber, Marcus}, title = {Computing the nearest reversible Markov chain}, series = {Numerical Linear Algebra with Applications}, volume = {22}, journal = {Numerical Linear Algebra with Applications}, number = {3}, doi = {10.1002/nla.1967}, pages = {483 -- 499}, abstract = {Reversible Markov chains are the basis of many applications. However, computing transition probabilities by a finite sampling of a Markov chain can lead to truncation errors. Even if the original Markov chain is reversible, the approximated Markov chain might be non-reversible and will lose important properties, like the real valued spectrum. In this paper, we show how to find the closest reversible Markov chain to a given transition matrix. It turns out that this matrix can be computed by solving a convex minimization problem.}, language = {en} } @misc{TateiwaShinanoYamamuraetal., author = {Tateiwa, Nariaki and Shinano, Yuji and Yamamura, Keiichiro and Yoshida, Akihiro and Kaji, Shizuo and Yasuda, Masaya and Fujisawa, Katsuki}, title = {CMAP-LAP: Configurable Massively Parallel Solver for Lattice Problems}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-82802}, abstract = {Lattice problems are a class of optimization problems that are notably hard. There are no classical or quantum algorithms known to solve these problems efficiently. Their hardness has made lattices a major cryptographic primitive for post-quantum cryptography. Several different approaches have been used for lattice problems with different computational profiles; some suffer from super-exponential time, and others require exponential space. This motivated us to develop a novel lattice problem solver, CMAP-LAP, based on the clever coordination of different algorithms that run massively in parallel. With our flexible framework, heterogeneous modules run asynchronously in parallel on a large-scale distributed system while exchanging information, which drastically boosts the overall performance. We also implement full checkpoint-and-restart functionality, which is vital to high-dimensional lattice problems. Through numerical experiments with up to 103,680 cores, we evaluated the performance and stability of our system and demonstrated its high capability for future massive-scale experiments.}, language = {en} } @misc{ItoShinano, author = {Ito, Satoshi and Shinano, Yuji}, title = {Calculation of clinch and elimination numbers for sports leagues with multiple tiebreaking criteria}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-70591}, abstract = {The clinch (elimination) number is a minimal number of future wins (losses) needed to clinch (to be eliminated from) a specified place in a sports league. Several optimization models and computational results are shown in this paper for calculating clinch and elimination numbers in the presence of predefined multiple tiebreaking criteria. The main subject of this paper is to provide a general algorithmic framework based on integer programming with utilizing possibly multilayered upper and lower bounds.}, language = {en} } @misc{ShinanoRehfeldtKoch, author = {Shinano, Yuji and Rehfeldt, Daniel and Koch, Thorsten}, title = {Building Optimal Steiner Trees on Supercomputers by using up to 43,000 Cores}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-71118}, abstract = {SCIP-JACK is a customized, branch-and-cut based solver for Steiner tree and related problems. ug [SCIP-JACK, MPI] extends SCIP-JACK to a massively par- allel solver by using the Ubiquity Generator (UG) framework. ug [SCIP-JACK, MPI] was the only solver that could run on a distributed environment at the (latest) 11th DIMACS Challenge in 2014. Furthermore, it could solve three well-known open instances and updated 14 best known solutions to instances from the bench- mark libary STEINLIB. After the DIMACS Challenge, SCIP-JACK has been con- siderably improved. However, the improvements were not reflected on ug [SCIP- JACK, MPI]. This paper describes an updated version of ug [SCIP-JACK, MPI], especially branching on constrains and a customized racing ramp-up. Furthermore, the different stages of the solution process on a supercomputer are described in detail. We also show the latest results on open instances from the STEINLIB.}, language = {en} } @misc{ZakrzewskaD'AndreagiovanniRueppetal., author = {Zakrzewska, Anna and D'Andreagiovanni, Fabio and Ruepp, Sarah and Berger, Michael S.}, title = {Biobjective Optimization of Radio Access Technology Selection and Resource Allocation in Heterogeneous Wireless Networks}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-42675}, abstract = {We propose a novel optimization model for resource assignment in heterogeneous wireless network. The model adopts two objective functions maximizing the number of served users and the minimum granted utility at once. A distinctive feature of our new model is to consider two consecutive time slots, in order to include handover as an additional decision dimension. Furthermore, the solution algorithm that we propose refines a heuristic solution approach recently proposed in literature, by considering a real joint optimization of the considered resources. The simulation study shows that the new model leads to a significant reduction in handover frequency, when compared to a traditional scheme based on maximum SNR.}, language = {en} } @misc{Schaefer, author = {Sch{\"a}fer, Patrick}, title = {Bag-Of-SFA-Symbols in Vector Space (BOSS VS)}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-54984}, abstract = {Time series classification mimics the human understanding of similarity. When it comes to larger datasets, state of the art classifiers reach their limits in terms of unreasonable training or testing times. One representative example is the 1-nearest-neighbor DTW classifier (1-NN DTW) that is commonly used as the benchmark to compare to and has several shortcomings: it has a quadratic time and it degenerates in the presence of noise. To reduce the computational complexity lower bounding techniques or recently a nearest centroid classifier have been introduced. Still, execution times to classify moderately sized datasets on a single core are in the order of hours. We present our Bag-Of-SFA-Symbols in Vector Space (BOSS VS) classifier that is robust and accurate due to invariance to noise, phase shifts, offsets, amplitudes and occlusions. We show that it is as accurate while being multiple orders of magnitude faster than state of the art classifiers. Using the BOSS VS allows for mining massive time series datasets and real-time analytics.}, language = {en} } @misc{WeberTranfieldHoeoegetal., author = {Weber, Britta and Tranfield, Erin M. and H{\"o}{\"o}g, Johanna L. and Baum, Daniel and Antony, Claude and Hyman, Tony and Verbavatz, Jean-Marc and Prohaska, Steffen}, title = {Automated stitching of microtubule centerlines across serial electron tomograms}, issn = {1438-0064}, doi = {10.1371/journal.pone.0113222}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-52958}, abstract = {Tracing microtubule centerlines in serial section electron tomography requires microtubules to be stitched across sections, that is lines from different sections need to be aligned, endpoints need to be matched at section boundaries to establish a correspondence between neighboring sections, and corresponding lines need to be connected across multiple sections. We present computational methods for these tasks: 1) An initial alignment is computed using a distance compatibility graph. 2) A fine alignment is then computed with a probabilistic variant of the iterative closest points algorithm, which we extended to handle the orientation of lines by introducing a periodic random variable to the probabilistic formulation. 3) Endpoint correspondence is established by formulating a matching problem in terms of a Markov random field and computing the best matching with belief propagation. Belief propagation is not generally guaranteed to converge to a minimum. We show how convergence can be achieved, nonetheless, with minimal manual input. In addition to stitching microtubule centerlines, the correspondence is also applied to transform and merge the electron tomograms. We applied the proposed methods to samples from the mitotic spindle in C. elegans, the meiotic spindle in X. laevis, and sub-pellicular microtubule arrays in T. brucei. The methods were able to stitch microtubules across section boundaries in good agreement with experts' opinions for the spindle samples. Results, however, were not satisfactory for the microtubule arrays. For certain experiments, such as an analysis of the spindle, the proposed methods can replace manual expert tracing and thus enable the analysis of microtubules over long distances with reasonable manual effort.}, language = {en} } @misc{Hoffmann, type = {Master Thesis}, author = {Hoffmann, Marie}, title = {Approximate Algorithms for Distributed Systems}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-42370}, school = {Zuse Institute Berlin (ZIB)}, pages = {75}, abstract = {Peer-to-peer (P2P) systems form a special class of distributed systems. Typically, nodes in a P2P system are flat and share the same responsabilities. In this thesis we focus on three problems that occur in P2P systems: the storage of data replicates, quantile computation on distributed data streams, and churn rate estimation. Data replication is one of the oldest techniques to maintain stored data in a P2P system and to reply to read requests. Applications, which use data replication are distributed databases. They are part of an abstract overlay network and do not see the underlying network topology. The question is how to place a set of data replicates in a distributed system such that response times and failure probabilities become minimal without a priori knowledge of the topology of the underlying hardware nodes? We show how to utilize an agglomerative clustering procedure to reach this goal. State-of-the-art algorithms for aggregation of distributed data or data streams require at some point synchronization, or merge data aggregates hierarchically, which does not accompany the basic principle of P2P systems. We test whether randomized communication and merging of data aggregates are able to produce the same results. These data aggregates serve for quantile queries. Constituting and maintaining a P2P overlay network requires frequent message passing. It is a goal to minimize the number of maintenance messages since they consume bandwidth which might be missing for other applications. The lower bound of the frequency for mainte- nance messages is highly dependent on the churn rate of peers. We show how to estimate the mean lifetime of peers and to reduce the frequency for maintenance messages without destabilizing the infrastructure of the constituting overlay.}, language = {en} } @misc{FujiiKimKojimaetal., author = {Fujii, Koichi and Kim, Sunyoung and Kojima, Masakazu and Mittelmann, Hans D. and Shinano, Yuji}, title = {An Exceptionally Difficult Binary Quadratic Optimization Problem with Symmetry: a Challenge for The Largest Unsolved QAP Instance Tai256c}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-93072}, abstract = {Tai256c is the largest unsolved quadratic assignment problem (QAP) instance in QAPLIB. It is known that QAP tai256c 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. As the BQOP is much simpler than the original QAP, the conversion increases the possibility to solve the QAP. Solving exactly the BQOP, however, is still very difficult. Indeed, a 1.48\% gap remains between the best known upper bound (UB) and lower bound (LB) of the unknown optimal value. This paper shows that the BQOP admits a nontrivial symmetry, a property that makes the BQOP very hard to solve. The symmetry induces equivalent subproblems in branch and bound (BB) methods. To effectively improve the LB, we propose an efficient BB method that incorporates a doubly nonnegative relaxation, the standard orbit branching and a technique to prune equivalent subproblems. With this BB method, a new LB with 1.25\% gap is successfully obtained, and computing an LB with 1.0\% gap is shown to be still quite difficult.}, language = {en} } @misc{QuerDonatiKelleretal., author = {Quer, Jannes and Donati, Luca and Keller, Bettina and Weber, Marcus}, title = {An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-62075}, abstract = {In this article we propose an adaptive importance sampling scheme for dynamical quantities of high dimensional complex systems which are metastable. The main idea of this article is to combine a method coming from Molecular Dynamics Simulation, Metadynamics, with a theorem from stochastic analysis, Girsanov's theorem. The proposed algorithm has two advantages compared to a standard estimator of dynamic quantities: firstly, it is possible to produce estimators with a lower variance and, secondly, we can speed up the sampling. One of the main problems for building importance sampling schemes for metastable systems is to find the metastable region in order to manipulate the potential accordingly. Our method circumvents this problem by using an assimilated version of the Metadynamics algorithm and thus creates a non-equilibrium dynamics which is used to sample the equilibrium quantities.}, language = {en} }