@article{KamčevSpiegel2022, author = {Kamčev, Nina and Spiegel, Christoph}, title = {Another note on intervals in the Hales-Jewett theorem}, volume = {29}, journal = {Electronic Journal of Combinatorics}, number = {1}, doi = {10.37236/6730}, pages = {P1.62}, year = {2022}, abstract = {The Hales-Jewett Theorem states that any r-colouring of [m]ⁿ contains a monochromatic combinatorial line if n is large enough. Shelah's proof of the theorem implies that for m = 3 there always exists a monochromatic combinatorial line whose set of active coordinates is the union of at most r intervals. For odd r, Conlon and Kamčev constructed r-colourings for which it cannot be fewer than r intervals. However, we show that for even r and large n, any r-colouring of [3]ⁿ contains a monochromatic combinatorial line whose set of active coordinates is the union of at most r-1 intervals. This is optimal and extends a result of Leader and R{\"a}ty for r=2.}, language = {en} } @article{HunkenschroederPokuttaWeismantel2022, author = {Hunkenschr{\"o}der, Christoph and Pokutta, Sebastian and Weismantel, Robert}, title = {Optimizing a low-dimensional convex function over a high-dimensional cub}, journal = {SIAM Journal on Optimization}, year = {2022}, language = {en} } @inproceedings{MacDonaldBesanconPokutta2022, author = {MacDonald, Jan and Besan{\c{c}}on, Mathieu and Pokutta, Sebastian}, title = {Interpretable Neural Networks with Frank-Wolfe: Sparse Relevance Maps and Relevance Orderings}, booktitle = {Proceedings of the International Conference on Machine Learning}, year = {2022}, language = {en} } @inproceedings{TsujiTanakaPokutta2022, author = {Tsuji, Kazuma and Tanaka, Ken'ichiro and Pokutta, Sebastian}, title = {Pairwise Conditional Gradients without Swap Steps and Sparser Kernel Herding}, booktitle = {Proceedings of the International Conference on Machine Learning}, year = {2022}, language = {en} } @inproceedings{WaeldchenHuberPokutta2022, author = {W{\"a}ldchen, Stephan and Huber, Felix and Pokutta, Sebastian}, title = {Training Characteristic Functions with Reinforcement Learning: XAI-methods Play Connect Four}, booktitle = {Proceedings of the International Conference on Machine Learning}, year = {2022}, language = {en} } @article{RayFackeldeySteinetal.2023, author = {Ray, Sourav and Fackeldey, Konstantin and Stein, Christoph and Weber, Marcus}, title = {Coarse Grained MD Simulations of Opioid interactions with the µ-opioid receptor and the surrounding lipid membrane}, volume = {3}, journal = {Biophysica}, number = {2}, doi = {10.3390/biophysica3020017}, pages = {263 -- 275}, year = {2023}, abstract = {In our previous studies, a new opioid (NFEPP) was developed to only selectively bind to the 𝜇-opoid receptor (MOR) in inflamed tissue and thus avoid the severe side effects of fentanyl. We know that NFEPP has a reduced binding affinity to MOR in healthy tissue. Inspired by the modelling and simulations performed by Sutcliffe et al., we present our own results of coarse-grained molecular dynamics simulations of fentanyl and NFEPP with regards to their interaction with the 𝜇-opioid receptor embedded within the lipid cell membrane. For technical reasons, we have slightly modified Sutcliffe's parametrisation of opioids. The pH-dependent opioid simulations are of interest because while fentanyl is protonated at the physiological pH, NFEPP is deprotonated due to its lower pKa value than that of fentanyl. Here, we analyse for the first time whether pH changes have an effect on the dynamical behaviour of NFEPP when it is inside the cell membrane. Besides these changes, our analysis shows a possible alternative interaction of NFEPP at pH 7.4 outside the binding region of the MOR. The interaction potential of NFEPP with MOR is also depicted by analysing the provided statistical molecular dynamics simulations with the aid of an eigenvector analysis of a transition rate matrix. In our modelling, we see differences in the XY-diffusion profiles of NFEPP compared with fentanyl in the cell membrane.}, language = {en} } @article{TrepteSeckerKostovaetal.2023, author = {Trepte, Philipp and Secker, Christopher and Kostova, Simona and Maseko, Sibusiso B. and Gang Choi, Soon and Blavier, Jeremy and Minia, Igor and Silva Ramos, Eduardo and Cassonnet, Patricia and Golusik, Sabrina and Zenkner, Martina and Beetz, Stephanie and Liebich, Mara J. and Scharek, Nadine and Sch{\"u}tz, Anja and Sperling, Marcel and Lisurek, Michael and Wang, Yang and Spirohn, Kerstin and Hao, Tong and Calderwood, Michael A. and Hill, David E. and Landthaler, Markus and Olivet, Julien and Twizere, Jean-Claude and Vidal, Marc and Wanker, Erich E.}, title = {AI-guided pipeline for protein-protein interaction drug discovery identifies a SARS-CoV-2 inhibitor}, journal = {bioRxiv}, doi = {10.1101/2023.06.14.544560}, year = {2023}, language = {en} } @misc{LindnerLiebchen2020, author = {Lindner, Niels and Liebchen, Christian}, title = {Determining all integer vertices of the PESP polytope by flipping arcs}, issn = {1438-0064}, doi = {10.4230/OASIcs.ATMOS.2020.5}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-78793}, year = {2020}, abstract = {We investigate polyhedral aspects of the Periodic Event Scheduling Problem (PESP), the mathematical basis for periodic timetabling problems in public transport. Flipping the orientation of arcs, we obtain a new class of valid inequalities, the flip inequalities, comprising both the known cycle and change-cycle inequalities. For a point of the LP relaxation, a violated flip inequality can be found in pseudo-polynomial time, and even in linear time for a spanning tree solution. Our main result is that the integer vertices of the polytope described by the flip inequalities are exactly the vertices of the PESP polytope, i.e., the convex hull of all feasible periodic slacks with corresponding modulo parameters. Moreover, we show that this flip polytope equals the PESP polytope in some special cases. On the computational side, we devise several heuristic approaches concerning the separation of cutting planes from flip inequalities. These produce better dual bounds for the smallest and largest instance of the benchmarking library PESPlib.}, language = {en} } @article{BorndoerferDaneckerWeiser2021, author = {Bornd{\"o}rfer, Ralf and Danecker, Fabian and Weiser, Martin}, title = {A Discrete-Continuous Algorithm for Free Flight Planning}, volume = {14}, journal = {Algorithms}, number = {1}, publisher = {MDPI}, issn = {1438-0064}, doi = {10.3390/a14010004}, pages = {4}, year = {2021}, abstract = {We propose a hybrid discrete-continuous algorithm for flight planning in free flight airspaces. In a first step, our DisCOptER method discrete-continuous optimization for enhanced resolution) computes a globally optimal approximate flight path on a discretization of the problem using the A* method. This route initializes a Newton method that converges rapidly to the smooth optimum in a second step. The correctness, accuracy, and complexity of the method are goverened by the choice of the crossover point that determines the coarseness of the discretization. We analyze the optimal choice of the crossover point and demonstrate the asymtotic superority of DisCOptER over a purely discrete approach.}, language = {en} } @misc{BorndoerferDaneckerWeiser2020, author = {Bornd{\"o}rfer, Ralf and Danecker, Fabian and Weiser, Martin}, title = {A Discrete-Continuous Algorithm for Free Flight Planning}, issn = {1438-0064}, doi = {10.3390/a14010004}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-81343}, year = {2020}, abstract = {We propose a hybrid discrete-continuous algorithm for flight planning in free flight airspaces. In a first step, our DisCOptER method discrete-continuous optimization for enhanced resolution) computes a globally optimal approximate flight path on a discretization of the problem using the A* method. This route initializes a Newton method that converges rapidly to the smooth optimum in a second step. The correctness, accuracy, and complexity of the method are goverened by the choice of the crossover point that determines the coarseness of the discretization. We analyze the optimal choice of the crossover point and demonstrate the asymtotic superority of DisCOptER over a purely discrete approach.}, language = {en} } @misc{KempkeMaherRehfeldtetal.2026, author = {Kempke, Nils-Christian and Maher, Stephen John and Rehfeldt, Daniel and Gleixner, Ambros and Koch, Thorsten and Uslu, Svenja}, title = {Distributed Parallel Structure-Aware Presolving for Arrowhead Linear Programs}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-103034}, year = {2026}, abstract = {We present a structure-aware parallel presolve framework specialized to arrowhead linear programs (AHLPs) and designed for high-performance computing (HPC) environments, integrated into the parallel interior point solver PIPS-IPM++. Large-scale LPs arising from automated model generation frequently contain redundancies and numerical pathologies that necessitate effective presolve, yet existing presolve techniques are primarily serial or structure-agnostic and can become time-consuming in parallel solution workflows. Within PIPS-IPM++, AHLPs are stored in distributed memory, and our presolve builds on this to apply a highly parallel, distributed presolve across compute nodes while keeping communication overhead low and preserving the underlying arrowhead structure. We demonstrate the scalability and effectiveness of our approach on a diverse set of AHLPs and compare it against state-of-the-art presolve implementations, including PaPILO and the presolve implemented within Gurobi. Even on a single machine, our presolve significantly outperforms PaPILO by a factor of 18 and Gurobi's presolve by a factor of 6 in terms of shifted geometric mean runtime, while reducing the problems by a similar amount to PaPILO. Using a distributed compute environment, we outperform Gurobi's presolve by a factor of 13.}, language = {en} }