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Bolusani, Suresh ; Besançon, Mathieu ; Gleixner, Ambros ; Berthold, Timo ; D'Ambrosio, Claudia ; Muñoz, Gonzalo ; Paat, Joseph ; Thomopulos, Dimitri
This paper describes the computational challenge developed for a computational competition held in 2023 for the 20th anniversary of the Mixed Integer Programming Workshop. The topic of this competition was reoptimization, also known as warm starting, of mixed integer linear optimization problems after slight changes to the input data for a common formulation. The challenge was to accelerate the proof of optimality of the modified instances by leveraging the information from the solving processes of previously solved instances, all while creating high-quality primal solutions. Specifically, we discuss the competition’s format, the creation of public and hidden datasets, and the evaluation criteria. Our goal is to establish a methodology for the generation of benchmark instances and an evaluation framework, along with benchmark datasets, to foster future research on reoptimization of mixed integer linear optimization problems.
In this paper we study formulations and algorithms for the cycle clustering problem, a partitioning problem over the vertex set of a directed graph with nonnegative arc weights that is used to identify cyclic behavior in simulation data generated from nonreversible Markov state models. Here, in addition to partitioning the vertices into a set of coherent clusters, the resulting clusters must be ordered into a cycle such as to maximize the total net flow in the forward direction of the cycle. We provide a problem-specific binary programming formulation and compare it to a formulation based on the reformulation-linearization technique (RLT). We present theoretical results on the polytope associated with our custom formulation and develop primal heuristics and separation routines for both formulations. In computational experiments on simulation data from biology we find that branch and cut based on the problem-specific formulation outperforms the one based on RLT.
Pauls, Jan ; Zimmer, Max ; Kelly, Una M ; Schwartz, Martin ; Saatchi, Sassan ; Ciais, Philippe ; Pokutta, Sebastian ; Brandt, Martin ; Gieseke, Fabian
Gebhard, Oliver ; Hahn-Klimroth, Max ; Penschuck, Manuel ; Rolvien, Maurice ; Scarlett, Jonathan ; Tan, Nelvin ; Parczyk, Olaf
Vu-Han, Tu-Lan ; Schettino, Rodrigo Bermudez ; Weiß, Claudia ; Perka, Carsten ; Winkler, Tobias ; Sunkara, Vikram ; Pumberger, Matthias
5q-spinal muscular atrophy (SMA) is a neuromuscular disorder (NMD) that has become one of the first 5% treatable rare diseases. The efficacy of new SMA therapies is creating a dynamic SMA patient landscape, where disease progression and scoliosis development play a central role, however, remain difficult to anticipate. New approaches to anticipate disease progression and associated sequelae will be needed to continuously provide these patients the best standard of care. Here we developed an interpretable machine learning (ML) model that can function as an assistive tool in the anticipation of SMA-associated scoliosis based on disease progression markers. We collected longitudinal data from 86 genetically confirmed SMA patients. We selected six features routinely assessed over time to train a random forest classifier. The model achieved a mean accuracy of 0.77 (SD 0.2) and an average ROC AUC of 0.85 (SD 0.17). For class 1 ‘scoliosis’ the average precision was 0.84 (SD 0.11), recall 0.89 (SD 0.22), F1-score of 0.85 (SD 0.17), respectively. Our trained model could predict scoliosis using selected disease progression markers and was consistent with the radiological measurements. During post validation, the model could predict scoliosis in patients who were unseen during training. We also demonstrate that rare disease data sets can be wrangled to build predictive ML models. Interpretable ML models can function as assistive tools in a changing disease landscape and have the potential to democratize expertise that is otherwise clustered at specialized centers.
A major restriction to applying deep learning methods in cryo-electron tomography is the lack of annotated data. Many large learning-based models cannot be applied to these images due to the lack of adequate experimental ground truth. One appealing alternative solution to the time-consuming and expensive experimental data acquisition and annotation is the generation of simulated cryo-ET images. In this context, we exploit a public cryo-ET simulator called PolNet to generate three datasets of two macromolecular structures, namely the ribosomal complex 4v4r and Thermoplasma acidophilum 20S proteasome, 3j9i. We select these two specific particles to test whether our models work for macromolecular structures with and without rotational symmetry. The three datasets contain 50, 150, and 450 tomograms with a voxel size of 10 ̊A, respectively. Here, we publish patches of size 40 × 40 × 40 extracted from the medium-sized dataset with 26,703 samples of 4v4r and 40,671 samples of 3j9i. The original tomograms from which the samples were extracted are of size 500 × 500 × 250. Finally, it should be noted that the currently published test dataset is employed for reporting the results of our paper titled ”DeepOrientation: Deep Orientation Estimation of Macromolecules in Cryo-electron tomography” paper.
Siqueira Rodrigues, Lucas ; Schmidt, Timo Torsten ; Israel, Johann Habakuk ; Nyakatura, John ; Zachow, Stefan ; Kosch, Thomas
Although Virtual Reality (VR) has undoubtedly improved human interaction with 3D data, users still face difficulties retaining important details of complex digital objects in preparation for physical tasks. To address this issue, we evaluated the potential of visuohaptic integration to improve the memorability of virtual objects in immersive visualizations. In a user study (N=20), participants performed a delayed match-to-sample task where they memorized stimuli of visual, haptic, or visuohaptic encoding conditions. We assessed performance differences between the conditions through error rates and response time. We found that visuohaptic encoding significantly improved memorization accuracy compared to unimodal visual and haptic conditions. Our analysis indicates that integrating haptics into immersive visualizations enhances the memorability of digital objects. We discuss its implications for the optimal encoding design in VR applications that assist professionals who need to memorize and recall virtual objects in their daily work.
Veldhuijzen, Ben ; Veltkamp, Remco C. ; Ikne, Omar ; Allaert, Benjamin ; Wannous, Hazem ; Emporio, Marco ; Giachetti, Andrea ; LaViola Jr, Joseph J. ; He, Ruiwen ; Benhabiles, Halim ; Cabani, Adnane ; Fleury, Anthony ; Hammoudi, Karim ; Gavalas, Konstantinos ; Vlachos, Christoforos ; Papanikolaou, Athanasios ; Romanelis, Ioannis ; Fotis, Vlassis ; Arvanitis, Gerasimos ; Moustakas, Konstantinos ; Hanik, Martin ; Nava-Yazdani, Esfandiar ; von Tycowicz, Christoph
Gesture recognition is a tool to enable novel interactions with different techniques and
applications, like Mixed Reality and Virtual Reality environments. With all the recent
advancements in gesture recognition from skeletal data, it is still unclear how well state-of-
the-art techniques perform in a scenario using precise motions with two hands. This
paper presents the results of the SHREC 2024 contest organized to evaluate methods
for their recognition of highly similar hand motions using the skeletal spatial coordinate
data of both hands. The task is the recognition of 7 motion classes given their spatial
coordinates in a frame-by-frame motion. The skeletal data has been captured using
a Vicon system and pre-processed into a coordinate system using Blender and Vicon
Shogun Post. We created a small, novel dataset with a high variety of durations in
frames. This paper shows the results of the contest, showing the techniques created
by the 5 research groups on this challenging task and comparing them to our baseline
method.
Time-varying Extremum Graphs
(2024)
We introduce time-varying extremum graph (TVEG), a topological structure to support visualization and analysis of a time- varying scalar field. The extremum graph is a substructure of the Morse-Smale complex. It captures the adjacency relationship between cells in the Morse decomposition of a scalar field. We define the TVEG as a time-varying extension of the extremum graph and demonstrate how it captures salient feature tracks within a dynamic scalar field. We formulate the construction of the TVEG as an optimization problem and describe an algorithm for computing the graph. We also demonstrate the capabilities of TVEG towards identification and exploration of topological events such as deletion, generation, split, and merge within a dynamic scalar field via comprehensive case studies including a viscous fingers and a 3D von Kármán vortex street dataset.
The rise of digital social media has strengthened the coevolution of public opinions and social interactions, that shape social structures and collective outcomes in increasingly complex ways. Existing literature often explores this interplay as a one-directional influence, focusing on how opinions determine social ties within adaptive networks. However, this perspective overlooks the intrinsic dynamics driving social interactions, which can significantly influence how opinions form and evolve. In this work, we address this gap, by introducing the co-evolving opinion and social dynamics using stochastic agent-based models. Agents' mobility in a social space is governed by both their social and opinion similarity with others. Similarly, the dynamics of opinion formation is driven by the opinions of agents in their social vicinity. We analyze the underlying social and opinion interaction networks and explore the mechanisms influencing the appearance of emerging phenomena, like echo chambers and opinion consensus. To illustrate the model's potential for real-world analysis, we apply it to General Social Survey data on political identity and public opinion regarding governmental issues. Our findings highlight the model's strength in capturing the coevolution of social connections and individual opinions over time.
Generating simulated training data needed for constructing sufficiently accurate surrogate models to be used for efficient optimization or parameter identification can incur a huge computational effort in the offline phase. We consider a fully adaptive greedy approach to the computational design of experiments problem using gradient-enhanced Gaussian process regression as surrogates. Designs are incrementally defined by solving an optimization problem for accuracy given a certain computational budget. We address not only the choice of evaluation points but also of required simulation accuracy, both of values and gradients of the forward model.
Numerical results show a significant reduction of the computational effort compared to just position-adaptive and static designs as well as a clear benefit of including gradient information into the surrogate training.
Alchikh, Maren ; Conrad, Tim ; Obermeier, Patrick ; Ma, Xiaolin ; Schweiger, Brunhilde ; Opota, Onya ; Rath, Barbara
Respiratory viral infections (RVIs) are common reasons for healthcare consultations. The inpatient management of RVIs consumes significant resources. From 2009 to 2014, we assessed the costs of RVI management in 4776 hospitalized children aged 0–18 years participating in a quality improvement program, where all ILI patients underwent virologic testing at the National Reference Centre followed by detailed recording of their clinical course. The direct (medical or non-medical) and indirect costs of inpatient management outside the ICU (‘non-ICU’) versus management requiring ICU care (‘ICU’) added up to EUR 2767.14 (non-ICU) vs. EUR 29,941.71 (ICU) for influenza, EUR 2713.14 (non-ICU) vs. EUR 16,951.06 (ICU) for RSV infections, and EUR 2767.33 (non-ICU) vs. EUR 14,394.02 (ICU) for human rhinovirus (hRV) infections, respectively. Non-ICU inpatient costs were similar for all eight RVIs studied: influenza, RSV, hRV, adenovirus (hAdV), metapneumovirus (hMPV), parainfluenza virus (hPIV), bocavirus (hBoV), and seasonal coronavirus (hCoV) infections. ICU costs for influenza, however, exceeded all other RVIs. At the time of the study, influenza was the only RVI with antiviral treatment options available for children, but only 9.8% of influenza patients (non-ICU) and 1.5% of ICU patients with influenza received antivirals; only 2.9% were vaccinated. Future studies should investigate the economic impact of treatment and prevention of influenza, COVID-19, and RSV post vaccine introduction.
Becker, Christiane ; Bläsi, Benedikt ; Burger, Sven ; Ehrler, Bruno ; Gordon, Ivan ; Isabella, Olindo ; Jaeger, Klaus ; Jost, Marko ; Manley, Phillip ; Muñoz, Delfina ; Paetzold, Ulrich W. ; Sai, Hitoshi ; Yablonovitch, Eli
Schaible, Jonas ; Yoo, Danbi ; Winarto, Hanifa ; Miaskiewicz, Alexandra ; Albrecht, Steve ; Wessels, Andreas ; Bläsi, Benedikt ; Burger, Sven ; Jaeger, Klaus ; Becker, Christiane
Derivative-based iterative methods for nonlinearly constrained non-convex optimization usually share common algorithmic components, such as strategies for computing a descent direction and mechanisms that promote global convergence. Based on this observation, we introduce an abstract framework based on four common ingredients that describes most derivative-based iterative methods and unifies their workflows. We then present Uno, a modular C++ solver that implements our abstract framework and allows the automatic generation of various strategy combinations with no programming effort from the user. Uno is meant to (1) organize mathematical optimization strategies into a coherent hierarchy; (2) offer a wide range of efficient and robust methods that can be compared for a given instance; (3) enable researchers to experiment with novel optimization strategies; and (4) reduce the cost of development and maintenance of multiple optimization solvers. Uno's software design allows user to compose new customized solvers for emerging optimization areas such as robust optimization or optimization problems with complementarity constraints, while building on reliable nonlinear optimization techniques. We demonstrate that Uno is highly competitive against state-of-the-art solvers filterSQP, IPOPT, SNOPT, MINOS, LANCELOT, LOQO, and CONOPT on a subset of 429 small problems from the CUTEst collection. Uno is available as open-source software under the MIT license at https://github.com/cvanaret/Uno .
Modelling luminescent coupling in multi-junction solar cells: perovskite silicon tandem case study
(2024)
Manley, Phillip ; Hammerschmidt, Martin ; Zschiedrich, Lin ; Jäger, Klaus ; Becker, Christiane ; Burger, Sven
Raharinirina, Nomenjanahary Alexia ; Sunkara, Vikram ; von Kleist, Max ; Fackeldey, Konstantin ; Weber, Marcus
Machine-learning driven design of metasurfaces: learn the physics and not the objective function
(2024)
Analytical approximations of the macroscopic behavior of agent-based models (e.g.
via mean-field theory) often introduce a significant error, especially in the transient phase. For an example model called continuous-time noisy voter model, we use two data-driven approaches to learn the evolution of collective variables instead. The first approach utilizes the SINDy method to approximate the macroscopic dynamics without prior knowledge, but has proven itself to be not particularly robust. The second approach employs an informed learning strategy which includes knowledge about the agent-based model. Both approaches exhibit a considerably smaller error than the conventional analytical approximation.
Pfeuffer, Julianus ; Bielow, Chris ; Wein, Samuel ; Jeong, Kyowon ; Netz, Eugen ; Walter, Axel ; Alka, Oliver ; Nilse, Lars ; Colaianni, Pasquale Domenico ; McCloskey, Douglas ; Kim, Jihyung ; Rosenberger, George ; Bichmann, Leon ; Walzer, Mathias ; Veit, Johannes ; Boudaud, Bertrand ; Bernt, Matthias ; Patikas, Nikolaos ; Pilz, Matteo ; Startek, Michał Piotr ; Kutuzova, Svetlana ; Heumos, Lukas ; Charkow, Joshua ; Sing, Justin Cyril ; Feroz, Ayesha ; Siraj, Arslan ; Weisser, Hendrik ; Dijkstra, Tjeerd M. H. ; Perez-Riverol, Yasset ; Röst, Hannes ; Kohlbacher, Oliver ; Sachsenberg, Timo
How many mutually non-attacking queens can be placed on a d-dimensional chessboard of size n? The n-queens problem in higher dimensions is a generalization of the well-known n-queens problem. We provide a comprehensive overview of theoretical results, bounds, solution methods, and the interconnectivity of the problem within topics of discrete optimization and combinatorics. We present an integer programming formulation of the n-queens problem in higher dimensions and several strengthenings through additional valid inequalities. Compared to recent benchmarks, we achieve a speedup in computational time between 15-70x over all instances of the integer programs. Our computational results prove optimality of certificates for several large instances. Breaking additional, previously unsolved instances with the proposed methods is likely possible. On the primal side, we further discuss heuristic approaches to constructing solutions that turn out to be optimal when compared to the IP. We conclude with preliminary results on the number and density of the solutions.
Van Bulck, David ; Goossens, Dries ; Clarner, Jan-Patrick ; Dimitsas, Angelos ; Fonseca, Georg H. G. ; Lamas-Fernandez, Carlos ; Lester, Martin Mariusz ; Pedersen, Jaap ; Phillips, Antony E. ; Rosati, Roberto Maria
Any sports competition needs a timetable, specifying when and where teams meet each other. The recent International Timetabling Competition (ITC2021) on sports timetabling showed that, although it is possible to develop general algorithms, the performance of each algorithm varies considerably over the problem instances. This paper provides a problem type analysis for sports timetabling, resulting in powerful insights into the strengths and weaknesses of eight state-of-the-art algorithms. Based on machine learning techniques, we propose an algorithm selection system that predicts which algorithm is likely to perform best based on the type of competition and constraints being used (i.e., the problem type) in a given sports timetabling problem instance. Furthermore, we visualize how the problem type relates to algorithm performance, providing insights and possibilities to further enhance several algorithms. Finally, we assess the empirical hardness of the instances. Our results are based on large computational experiments involving about 50 years of CPU time on more than 500 newly generated problem instances.
Conrad, Tim ; Ferrer, Eloi ; Mietchen, Daniel ; Pusch, Larissa ; Stegmuller, Johannes ; Schubotz, Moritz
The Jacobi set of a bivariate scalar field is the set of points where the gradients of the two constituent scalar fields align with each other. It captures the regions of topological changes in the bivariate field. The Jacobi set is a bivariate analog of critical points, and may correspond to features of interest. In the specific case of time-varying fields and when one of the scalar fields is time, the Jacobi set corresponds to temporal tracks of critical points, and serves as a feature-tracking graph. The Jacobi set of a bivariate field or a time-varying scalar field is complex, resulting in cluttered visualizations that are difficult to analyze. This paper addresses the problem of Jacobi set simplification. Specifically, we use the time-varying scalar field scenario to introduce a method that computes a reduced Jacobi set. The method is based on a stability measure called robustness that was originally developed for vector fields and helps capture the structural stability of critical points. We also present a mathematical analysis for the method, and describe an implementation for 2D time-varying scalar fields. Applications to both synthetic and real-world datasets demonstrate the effectiveness of the method for tracking features.
Computing an optimal cycle in a given homology class, also referred to as the homology localization problem, is known to be an NP-hard problem in general. Furthermore, there is currently no known optimality criterion that localizes classes geometrically and admits a stability property under the setting of persistent homology. We present a geometric optimization of the cycles that is computable in polynomial time and is stable in an approximate sense. Tailoring our search criterion to different settings, we obtain various optimization problems like optimal homologous cycle, minimum homology basis, and minimum persistent
homology basis. In practice, the (trivial) exact algorithm is computationally expensive despite having a worst case polynomial runtime. Therefore, we design approximation algorithms for the above problems and study their performance experimentally. These algorithms have reasonable runtimes for moderate sized datasets and the cycles computed by these algorithms
are consistently of high quality as demonstrated via experiments on multiple datasets.
The Bay of Bengal (BoB) has maintained its salinity distribution over the years despite a continuous flow of fresh water entering it through rivers on the northern coast, which is capable of diluting the salinity. This can be attributed to the cyclic flow of high salinity water (>= 35 psu), coming from Arabian sea and entering BoB from the south, which moves northward and mixes with this fresh water. The movement of this high salinity water has been studied and analyzed in previous work (Singh et al., 2022). This paper extends the computational methods and analysis of salinity movement. Specifically, we introduce an advection based feature definition that represents the movement of high salinity water, and describe algorithms to track their evolution over time. This method allows us to trace the movement of high salinity water caused due to ocean currents. The method is validated via comparison with established observations on the flow of high salinity water in the BoB, including its entry from the Arabian Sea and its movement near Sri Lanka. Further, the visual analysis and tracking framework enables us to compare it with previous work and analyze the contribution of advection to salinity transport.
Vohra, Sumit Kumar ; Herrera, Kristian ; Tavhelidse-Suck, Tinatini ; Knoblich, Simon ; Seleit, Ali ; Boulanger-Weill, Jonathan ; Chambule, Sydney ; Aspiras, Ariel ; Santoriello, Cristina ; Randlett, Owen ; Wittbrodt, Joachim ; Aulehla, Alexander ; Lichtman, Jeff W. ; Fishman, Mark ; Hege, Hans-Christian ; Baum, Daniel ; Engert, Florian ; Isoe, Yasuko
Studying neural mechanisms in complementary model organisms from different ecological niches in the same animal class can leverage the comparative brain analysis at the cellular level. To advance such a direction, we developed a unified brain atlas platform and specialized tools that allowed us to quantitatively compare neural structures in two teleost larvae, medaka (Oryzias latipes) and zebrafish (Danio rerio). Leveraging this quantitative approach we found that most brain regions are similar but some subpopulations are unique in each species. Specifically, we confirmed the existence of a clear dorsal pallial region in the telencephalon in medaka lacking in zebrafish. Further, our approach allows for extraction of differentially expressed genes in both species, and for quantitative comparison of neural activity at cellular resolution. The web-based and interactive nature of this atlas platform will facilitate the teleost community’s research and its easy extensibility will encourage contributions to its continuous expansion.
For industries like the cement industry, switching to a carbon-neutral production process is impossible. They must rely on carbon capture, utilization and storage (CCUS) technologies to reduce their production processes’ inevitable carbon dioxide (CO2) emissions. For transporting continuously large amounts of CO2, utilizing a pipeline network is the most effective solution; however, building such a network is expensive. Therefore minimizing the cost of the pipelines to be built is extremely important to make the operation financially feasible. In this context, we investigate the problem of finding optimal pipeline diameters from a discrete set of diameters for a tree-shaped network transporting captured CO2 from multiple sources to a single sink. The general problem of optimizing arc capacities in potential-based fluid networks is already a challenging mixed-integer nonlinear optimization problem. The problem becomes even more complex when adding the highly sensitive nonlinear behavior of CO2 regarding temperature and pressure changes. We propose an iterative algorithm splitting the problem into two parts: a) the pipe-sizing problem under a fixed supply scenario and temperature distribution and b) the thermophysical modeling, including mixing effects, the Joule-Thomson effect, and heat exchange with the surrounding environment. We demonstrate the effectiveness of our approach by applying our algorithm to a real-world network planning problem for a CO2 network in Western Germany. Further, we show the robustness of the algorithm by solving a large artificially created set of network instances.