@article{SchimunekSeidlElezetal.2024, author = {Schimunek, Johannes and Seidl, Philipp and Elez, Katarina and Hempel, Tim and Le, Tuan and No{\´e}, Frank and Olsson, Simon and Raich, Llu{\´i}s and Winter, Robin and Gokcan, Hatice and Gusev, Filipp and Gutkin, Evgeny M. and Isayev, Olexandr and Kurnikova, Maria G. and Narangoda, Chamali H. and Zubatyuk, Roman and Bosko, Ivan P. and Furs, Konstantin V. and Karpenko, Anna D. and Kornoushenko, Yury V. and Shuldau, Mikita and Yushkevich, Artsemi and Benabderrahmane, Mohammed B. and Bousquet-Melou, Patrick and Bureau, Ronan and Charton, Beatrice and Cirou, Bertrand C. and Gil, G{\´e}rard and Allen, William J. and Sirimulla, Suman and Watowich, Stanley and Antonopoulos, Nick and Epitropakis, Nikolaos and Krasoulis, Agamemnon and Itsikalis, Vassilis and Theodorakis, Stavros and Kozlovskii, Igor and Maliutin, Anton and Medvedev, Alexander and Popov, Petr and Zaretckii, Mark and Eghbal-Zadeh, Hamid and Halmich, Christina and Hochreiter, Sepp and Mayr, Andreas and Ruch, Peter and Widrich, Michael and Berenger, Francois and Kumar, Ashutosh and Yamanishi, Yoshihiro and Zhang, Kam Y. J. and Bengio, Emmanuel and Bengio, Yoshua and Jain, Moksh J. and Korablyov, Maksym and Liu, Cheng-Hao and Marcou, Gilles and Glaab, Enrico and Barnsley, Kelly and Iyengar, Suhasini M. and Ondrechen, Mary Jo and Haupt, V. Joachim and Kaiser, Florian and Schroeder, Michael and Pugliese, Luisa and Albani, Simone and Athanasiou, Christina and Beccari, Andrea and Carloni, Paolo and D'Arrigo, Giulia and Gianquinto, Eleonora and Goßen, Jonas and Hanke, Anton and Joseph, Benjamin P. and Kokh, Daria B. and Kovachka, Sandra and Manelfi, Candida and Mukherjee, Goutam and Mu{\~n}iz-Chicharro, Abraham and Musiani, Francesco and Nunes-Alves, Ariane and Paiardi, Giulia and Rossetti, Giulia and Sadiq, S. Kashif and Spyrakis, Francesca and Talarico, Carmine and Tsengenes, Alexandros and Wade, Rebecca C. and Copeland, Conner and Gaiser, Jeremiah and Olson, Daniel R. and Roy, Amitava and Venkatraman, Vishwesh and Wheeler, Travis J. and Arthanari, Haribabu and Blaschitz, Klara and Cespugli, Marco and Durmaz, Vedat and Fackeldey, Konstantin and Fischer, Patrick D. and Gorgulla, Christoph and Gruber, Christian and Gruber, Karl and Hetmann, Michael and Kinney, Jamie E. and Padmanabha Das, Krishna M. and Pandita, Shreya and Singh, Amit and Steinkellner, Georg and Tesseyre, Guilhem and Wagner, Gerhard and Wang, Zi-Fu and Yust, Ryan J. and Druzhilovskiy, Dmitry S. and Filimonov, Dmitry A. and Pogodin, Pavel V. and Poroikov, Vladimir and Rudik, Anastassia V. and Stolbov, Leonid A. and Veselovsky, Alexander V. and De Rosa, Maria and De Simone, Giada and Gulotta, Maria R. and Lombino, Jessica and Mekni, Nedra and Perricone, Ugo and Casini, Arturo and Embree, Amanda and Gordon, D. Benjamin and Lei, David and Pratt, Katelin and Voigt, Christopher A. and Chen, Kuang-Yu and Jacob, Yves and Krischuns, Tim and Lafaye, Pierre and Zettor, Agn{\`e}s and Rodr{\´i}guez, M. Luis and White, Kris M. and Fearon, Daren and Von Delft, Frank and Walsh, Martin A. and Horvath, Dragos and Brooks III, Charles L. and Falsafi, Babak and Ford, Bryan and Garc{\´i}a-Sastre, Adolfo and Yup Lee, Sang and Naffakh, Nadia and Varnek, Alexandre and Klambauer, G{\"u}nter and Hermans, Thomas M.}, title = {A community effort in SARS-CoV-2 drug discovery}, volume = {43}, journal = {Molecular Informatics}, number = {1}, doi = {https://doi.org/10.1002/minf.202300262}, pages = {e202300262}, year = {2024}, language = {en} } @article{FischerGerberKopruckietal.2025, author = {Fischer, Kristina and Gerber, Anja and Koprucki, Thomas and Noback, Andres and Reidelbach, Marco and Schrade, Torsten and Thiery, Florian}, title = {Windows on Data: Federating Research Data with FAIR Digital Objects and Linked Open Data}, journal = {2nd Conference on Research Data Infrastructure (CoRDI)}, doi = {10.5281/zenodo.16736222}, year = {2025}, language = {en} } @inproceedings{GossingBeckertFischeretal.2024, author = {Gossing, Anne and Beckert, Andreas and Fischer, Christoph and Klenert, Nicolas and Natarajan, Vijay and Pacey, George and Vogt, Thorwin and Rautenhaus, Marc and Baum, Daniel}, title = {A Ridge-based Approach for Extraction and Visualization of 3D Atmospheric Fronts}, booktitle = {2024 IEEE Visualization and Visual Analytics (VIS)}, doi = {10.1109/VIS55277.2024.00043}, pages = {176 -- 180}, year = {2024}, abstract = {An atmospheric front is an imaginary surface that separates two distinct air masses and is commonly defined as the warm-air side of a frontal zone with high gradients of atmospheric temperature and humidity. These fronts are a widely used conceptual model in meteorology, which are often encountered in the literature as two-dimensional (2D) front lines on surface analysis charts. This paper presents a method for computing three-dimensional (3D) atmospheric fronts as surfaces that is capable of extracting continuous and well-confined features suitable for 3D visual analysis, spatio-temporal tracking, and statistical analyses. Recently developed contour-based methods for 3D front extraction rely on computing the third derivative of a moist potential temperature field. Additionally, they require the field to be smoothed to obtain continuous large-scale structures. This paper demonstrates the feasibility of an alternative method to front extraction using ridge surface computation. The proposed method requires only the sec- ond derivative of the input field and produces accurate structures even from unsmoothed data. An application of the ridge-based method to a data set corresponding to Cyclone Friederike demonstrates its benefits and utility towards visual analysis of the full 3D structure of fronts.}, language = {en} } @article{RamosFischerSaalfranketal.2024, author = {Ramos, Alejandro and Fischer, Eric W. and Saalfrank, Peter and K{\"u}hn, Oliver}, title = {Shaping the laser control landscape of a hydrogen transfer reaction by vibrational strong coupling. A direct optimal control approach}, journal = {The Journal of Chemical Physics}, year = {2024}, language = {en} } @article{FischerHolzhausenRoeblitz2022, author = {Fischer-Holzhausen, Sophie and R{\"o}blitz, Susanna}, title = {Hormonal regulation of ovarian follicle growth in humans: Model-based exploration of cycle variability and parameter sensitivities}, journal = {Journal of Theoretical Biology}, doi = {https://doi.org/10.1016/j.jtbi.2022.111150}, year = {2022}, abstract = {We present a modelling and simulation framework for the dynamics of ovarian follicles and key hormones along the hypothalamic-pituitary-gonadal axis throughout consecutive human menstrual cycles. All simulation results (hormone concentrations and ovarian follicle sizes) are in biological units and can easily be compared to clinical data. The model takes into account variability in follicles' response to stimulating hormones, which introduces variability between cycles. The growth of ovarian follicles in waves is an emergent property in our model simulations and further supports the hypothesis that follicular waves are also present in humans. We use Approximate Bayesian Computation and cluster analysis to construct a population of virtual subjects and to study parameter distributions and sensitivities. The model can be used to compare and optimize treatment protocols for ovarian hyperstimulation, thus potentially forming the integral part of a clinical decision support system in reproductive endocrinology.}, language = {en} } @article{FischerHolzhausenRoeblitz2022, author = {Fischer-Holzhausen, Sophie and R{\"o}blitz, Susanna}, title = {Mathematical modelling of follicular growth and ovarian stimulation}, journal = {Current Opinion in Endocrine and Metabolic Research}, doi = {https://doi.org/10.1016/j.coemr.2022.100385}, year = {2022}, language = {en} } @misc{MaherFischerGallyetal.2017, author = {Maher, Stephen J. and Fischer, Tobias and Gally, Tristan and Gamrath, Gerald and Gleixner, Ambros and Gottwald, Robert Lion and Hendel, Gregor and Koch, Thorsten and L{\"u}bbecke, Marco and Miltenberger, Matthias and M{\"u}ller, Benjamin and Pfetsch, Marc and Puchert, Christian and Rehfeldt, Daniel and Schenker, Sebastian and Schwarz, Robert and Serrano, Felipe and Shinano, Yuji and Weninger, Dieter and Witt, Jonas T. and Witzig, Jakob}, title = {The SCIP Optimization Suite 4.0}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-62170}, year = {2017}, abstract = {The SCIP Optimization Suite is a powerful collection of optimization software that consists of the branch-cut-and-price framework and mixed-integer programming solver SCIP, the linear programming solver SoPlex, the modeling language Zimpl, the parallelization framework UG, and the generic branch-cut-and-price solver GCG. Additionally, it features the extensions SCIP-Jack for solving Steiner tree problems, PolySCIP for solving multi-objective problems, and SCIP-SDP for solving mixed-integer semidefinite programs. The SCIP Optimization Suite has been continuously developed and has now reached version 4.0. The goal of this report is to present the recent changes to the collection. We not only describe the theoretical basis, but focus on implementation aspects and their computational consequences.}, language = {en} } @misc{GamrathFischerGallyetal.2016, author = {Gamrath, Gerald and Fischer, Tobias and Gally, Tristan and Gleixner, Ambros and Hendel, Gregor and Koch, Thorsten and Maher, Stephen J. and Miltenberger, Matthias and M{\"u}ller, Benjamin and Pfetsch, Marc and Puchert, Christian and Rehfeldt, Daniel and Schenker, Sebastian and Schwarz, Robert and Serrano, Felipe and Shinano, Yuji and Vigerske, Stefan and Weninger, Dieter and Winkler, Michael and Witt, Jonas T. and Witzig, Jakob}, title = {The SCIP Optimization Suite 3.2}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-57675}, year = {2016}, abstract = {The SCIP Optimization Suite is a software toolbox for generating and solving various classes of mathematical optimization problems. Its major components are the modeling language ZIMPL, the linear programming solver SoPlex, the constraint integer programming framework and mixed-integer linear and nonlinear programming solver SCIP, the UG framework for parallelization of branch-and-bound-based solvers, and the generic branch-cut-and-price solver GCG. It has been used in many applications from both academia and industry and is one of the leading non-commercial solvers. This paper highlights the new features of version 3.2 of the SCIP Optimization Suite. Version 3.2 was released in July 2015. This release comes with new presolving steps, primal heuristics, and branching rules within SCIP. In addition, version 3.2 includes a reoptimization feature and improved handling of quadratic constraints and special ordered sets. SoPlex can now solve LPs exactly over the rational number and performance improvements have been achieved by exploiting sparsity in more situations. UG has been tested successfully on 80,000 cores. A major new feature of UG is the functionality to parallelize a customized SCIP solver. GCG has been enhanced with a new separator, new primal heuristics, and improved column management. Finally, new and improved extensions of SCIP are presented, namely solvers for multi-criteria optimization, Steiner tree problems, and mixed-integer semidefinite programs.}, language = {en} } @inproceedings{FischerSchlechte2017, author = {Fischer, Frank and Schlechte, Thomas}, title = {Strong Relaxations for the Train Timetabling Problem using Connected Configurations}, volume = {59}, booktitle = {17th Workshop on Algorithmic Approaches for Transportation Modelling, Optimization, and Systems (ATMOS 2017)}, editor = {D'Angelo, Gianlorenzo and Dollevoet, Twan}, isbn = {978-3-95977-042-2}, doi = {10.4230/OASIcs.ATMOS.2017.11}, year = {2017}, abstract = {The task of the train timetabling problem or track allocation problem is to find conflict free schedules for a set of trains with predefined routes in a railway network. Especially for non-periodic instances models based on time expanded networks are often used. Unfortunately, the linear programming relaxation of these models is often extremely weak because these models do not describe combinatorial relations like overtaking possibilities very well. In this paper we extend the model by so called connected configuration subproblems. These subproblems perfectly describe feasible schedules of a small subset of trains (2-3) on consecutive track segments. In a Lagrangian relaxation approach we solve several of these subproblems together in order to produce solutions which consist of combinatorially compatible schedules along the track segments. The computational results on a mostly single track corridor taken from the INFORMS RAS Problem Solving Competition 2012 data indicate that our new solution approach is rather strong. Indeed, for this instance the solution of the Lagrangian relaxation is already integral.}, language = {en} } @inproceedings{FischerGrimmKlugetal.2017, author = {Fischer, Frank and Grimm, Boris and Klug, Torsten and Schlechte, Thomas}, title = {A Re-optimization Approach for Train Dispatching}, booktitle = {Operations Research Proceedings 2016}, doi = {10.1007/978-3-319-55702-1_85}, pages = {645 -- 651}, year = {2017}, abstract = {The Train Dispatching Problem (TDP) is to schedule trains through a network in a cost optimal way. Due to disturbances during operation existing track allocations often have to be re-scheduled and integrated into the timetable. This has to be done in seconds and with minimal timetable changes to guarantee smooth and conflict free operation. We present an integrated modeling approach for the re-optimization task using Mixed Integer Programming. Finally, we provide computational results for scenarios provided by the INFORMS RAS Problem Soling Competition 2012.}, language = {en} } @misc{FischerSchlechte2017, author = {Fischer, Frank and Schlechte, Thomas}, title = {Strong Relaxations for the Train Timetabling Problem using Connected Configurations}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-64743}, year = {2017}, abstract = {The task of the train timetabling problem or track allocation problem is to find conflict free schedules for a set of trains with predefined routes in a railway network. Especially for non-periodic instances models based on time expanded networks are often used. Unfortunately, the linear programming relaxation of these models is often extremely weak because these models do not describe combinatorial relations like overtaking possibilities very well. In this paper we extend the model by so called connected configuration subproblems. These subproblems perfectly describe feasible schedules of a small subset of trains (2-3) on consecutive track segments. In a Lagrangian relaxation approach we solve several of these subproblems together in order to produce solutions which consist of combinatorially compatible schedules along the track segments. The computational results on a mostly single track corridor taken from the INFORMS RAS Problem Solving Competition 2012 data indicate that our new solution approach is rather strong. Indeed, for this instance the solution of the Lagrangian relaxation is already integral.}, language = {en} } @misc{FischerGrimmKlugetal.2016, author = {Fischer, Frank and Grimm, Boris and Klug, Torsten and Schlechte, Thomas}, title = {A Re-optimization Approach for Train Dispatching}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-60493}, year = {2016}, abstract = {The Train Dispatching Problem (TDP) is to schedule trains through a network in a cost optimal way. Due to disturbances during operation existing track allocations often have to be re-scheduled and integrated into the timetable. This has to be done in seconds and with minimal timetable changes to guarantee smooth and conflict free operation. We present an integrated modeling approach for the re-optimization task using Mixed Integer Programming. Finally, we provide computational results for scenarios provided by the INFORMS RAS Problem Soling Competition 2012.}, language = {en} } @misc{FischerSchlechte2015, author = {Fischer, Frank and Schlechte, Thomas}, title = {Comparing two dual relaxations of large scale train timetabling problems}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-56068}, year = {2015}, abstract = {Railway transportation and in particular train timetabling is one of the basic and source application areas of combinatorial optimization and integer programming. We will discuss two well established modeling techniques for the train timetabling problem. In this paper we focus on one major ingredient - the bounding by dual relaxations. We compare two classical dual relaxations of large scale time expanded train timetabling problems - the Lagrangean Dual and Lagrangean Decomposition. We discuss the convergence behavior and show limitations of the Lagrangean Decomposition approach for a configuration based model. We introduce a third dualization approach to overcome those limitations. Finally, we present promising preliminary computational experiments that show that our new approach indeed has superior convergence properties.}, language = {en} } @incollection{CaimiFischerSchlechte2018, author = {Caimi, Gabrio and Fischer, Frank and Schlechte, Thomas}, title = {Railway Track Allocation}, volume = {268}, booktitle = {Handbook of Optimization in the Railway Industry}, publisher = {Springer International Publishing}, isbn = {978-3-319-72152-1}, doi = {https://doi.org/10.1007/978-3-319-72153-8}, pages = {141 -- 160}, year = {2018}, abstract = {This chapter addresses the classical task to decide which train runs on which track in a railway network. In this context a track allocation defines the precise routing of trains through a railway network, which usually has only a limited capacity. Moreover, the departure and arrival times at the visited stations of each train must simultaneously meet several operational and safety requirements. The problem to find the 'best possible' allocation for all trains is called the track allocation problem (TTP). Railway systems can be modeled on a very detailed scale covering the behavior of individual trains and the safety system to a large extent. However, those microscopic models are too big and not scalable to large networks, which make them inappropriate for mathematical optimization on a network wide level. Hence, most network optimization approaches consider simplified, so called macroscopic, models. In the first part we take a look at the challenge to construct a reliable and condensed macroscopic model for the associated microscopic model and to facilitate the transition between both models of different scale. In the main part we focus on the optimization problem for macroscopic models of the railway system. Based on classical graph-theoretical tools the track allocation problem is formulated to determine conflict-free paths in corresponding time-expanded graphs. We present standard integer programming model formulations for the track allocation problem that model resource or block conflicts in terms of packing constraints. In addition, we discuss the role of maximal clique inequalities and the concept of configuration networks. We will also present classical decomposition approaches like Lagrangian relaxation and bundle methods. Furthermore, we will discuss recently developed techniques, e.g., dynamic graph generation. Finally, we will discuss the status quo and show a vision of mathematical optimization to support real world track allocation, i.e. integrated train routing and scheduling, in a data-dominated and digitized railway future.}, language = {en} } @inproceedings{FischerSchlechte2015, author = {Fischer, Frank and Schlechte, Thomas}, title = {Comparing two dual relaxations of large scale train timetabling problems}, booktitle = {Proceedings of Conference on Advanced Systems in Public Transport 2015}, year = {2015}, abstract = {Railway transportation and in particular train timetabling is one of the basic and source application areas of combinatorial optimization and integer programming. We will discuss two well established modeling techniques for the train timetabling problem. In this paper we focus on one major ingredient - the bounding by dual relaxations. We compare two classical dual relaxations of large scale time expanded train timetabling problems - the Lagrangean Dual and Lagrangean Decomposition. We discuss the convergence behavior and show limitations of the Lagrangean Decomposition approach for a configuration based model. We introduce a third dualization approach to overcome those limitations. Finally, we present promising preliminary computational experiments that show that our new approach indeed has superior convergence properties.}, language = {en} }