Library

Description: Image segmentation still represents an active area of research since no universal solution can be identified. Traditional image segmentation algorithms are problem-specific and limited in scope. On the other hand, machine learning offers an alternative paradigm where predefined features are combined into different classifiers, providing pixel-level classification and segmentation. However, machine learning only can not address the question as to which features are appropriate for a certain classification problem. The article presents an automated image segmentation and classification platform, called Active Segmentation, which is based on ImageJ. The platform integrates expert domain knowledge, providing partial ground truth, with geometrical feature extraction based on multi-scale signal processing combined with machine learning. The approach in image segmentation is exemplified on the ISBI 2012 image segmentation challenge data set. As a second application we demonstrate whole image classification functionality based on the same principles. The approach is exemplified using the HeLa and HEp-2 data sets. Obtained results indicate that feature space enrichment properly balanced with feature selection functionality can achieve performance comparable to deep learning approaches. In summary, differential geometry can substantially improve the outcome of machine learning since it can enrich the underlying feature space with new geometrical invariant objects.

Description: Single molecule fluorescence tracking provides information at nanometer-scale and millisecond-temporal resolution about the dynamics and interaction of individual molecules in a biological environment. While the dynamic behavior of isolated molecules can be characterized well, the quantitative insight is more limited when interactions between two indistinguishable molecules occur. We address this aspect by developing a theoretical foundation for a spectroscopy of interaction times, i.e., the inference of interaction from imaging data. A non-trivial crossover between a power law to an exponential behavior of the distribution of the interaction times is highlighted, together with the dependence of the exponential term upon the microscopic reaction affinity. Our approach is validated with simulated and experimental datasets.

Description: We discuss the properties of the distributions of energies of minima obtained by gradient descent in complex energy landscapes. We find strikingly similar phenomenology across several prototypical models. We particularly focus on the distribution of energies of minima in the analytically well-understood p-spin-interaction spin-glass model. We numerically find non-Gaussian distributions that resemble the Tracy-Widom distributions often found in problems of random correlated variables, and nontrivial finite-size scaling. Based on this, we propose a picture of gradient-descent dynamics that highlights the importance of a first-passage process in the eigenvalues of the Hessian. This picture provides a concrete link to problems in which the Tracy-Widom distribution is established. Aspects of this first-passage view of gradient-descent dynamics are generic for nonconvex complex landscapes, rationalizing the commonality that we find across models.

Description: Several learning problems involve solving min-max problems, e.g., empirical distributional robust learning [Namkoong and Duchi, 2016, Curi et al., 2020] or learning with non-standard aggregated losses [Shalev- Shwartz and Wexler, 2016, Fan et al., 2017]. More specifically, these problems are convex-linear problems where the minimization is carried out over the model parameters w ∈ W and the maximization over the empirical distribution p ∈ K of the training set indexes, where K is the simplex or a subset of it. To design efficient methods, we let an online learning algorithm play against a (combinatorial) bandit algorithm. We argue that the efficiency of such approaches critically depends on the structure of K and propose two properties of K that facilitate designing efficient algorithms. We focus on a specific family of sets Sn,k encompassing various learning applications and provide high-probability convergence guarantees to the minimax values.

Description: The urea-urease clock reaction is a pH switch from acid to basic that can turn into a pH oscillator if it occurs inside a suitable open reactor. We numerically study the confinement of the reaction to lipid vesicles, which permit the exchange with an external reservoir by differential transport, enabling the recovery of the pH level and yielding a constant supply of urea molecules. For microscopically small vesicles, the discreteness of the number of molecules requires a stochastic treatment of the reaction dynamics. Our analysis shows that intrinsic noise induces a significant statistical variation of the oscillation period, which increases as the vesicles become smaller. The mean period, however, is found to be remarkably robust for vesicle sizes down to approximately 200 nm, but the periodicity of the rhythm is gradually destroyed for smaller vesicles. The observed oscillations are explained as a canard-like limit cycle that differs from the wide class of conventional feedback oscillators.

Description: In commodity transport networks such as natural gas, hydrogen and water networks, flows arise from nonlinear potential differences between the nodes, which can be represented by so-called "potential-driven" network models. When operators of these networks face increasing demand or the need to handle more diverse transport situations, they regularly seek to expand the capacity of their network by building new pipelines parallel to existing ones ("looping"). The paper introduces a new mixed-integer non-linear programming (MINLP) model and a new non-linear programming (NLP) model and compares these with existing models for the looping problem and related problems in the literature, both theoretically and experimentally. On this basis, we give recommendations about the circumstances under which a certain model should be used. In particular, it turns out that one of our novel models outperforms the existing models. Moreover, the paper is the first to include the practically relevant option that a particular pipeline may be looped several times.

Description: We consider linear parabolic equations on a random non-cylindrical domain. Utilizing the domain mapping method, we write the problem as a partial differential equation with random coefficients on a cylindrical deterministic domain. Exploiting the deterministic results concerning equations on non-cylindrical domains, we state the necessary assumptions about the velocity filed and in addition, about the flow transformation that this field generates. In this paper we consider both cases, the uniformly bounded with respect to the sample and log-normal type transformation. In addition, we give an explicit example of a log-normal type transformation and prove that it does not satisfy the uniformly bounded condition. We define a general framework for considering linear parabolic problems on random non-cylindrical domains. As the first example, we consider the heat equation on a random tube domain and prove its well-posedness. Moreover, as the other example we consider the parabolic Stokes equation which illustrates the case when it is not enough just to study the plain-back transformation of the function, but instead to consider for example the Piola type transformation, in order to keep the divergence free property.

Description: This article considers non-stationary incompressible linear fluid equations in a moving domain. We demonstrate the existence and uniqueness of an appropriate weak formulation of the problem by making use of the theory of time-dependent Bochner spaces. It is not possible to directly apply established evolving Hilbert space theory due to the incompressibility constraint. After we have established the well-posedness, we derive and analyse a time discretisation of the system.

Description: We present a novel and computationally efficient method for the detection of meniscal tears in Magnetic Resonance Imaging (MRI) data. Our method is based on a Convolutional Neural Network (CNN) that operates on a complete 3D MRI scan. Our approach detects the presence of meniscal tears in three anatomical sub-regions (anterior horn, meniscal body, posterior horn) for both the Medial Meniscus (MM) and the Lateral Meniscus (LM) individually. For optimal performance of our method, we investigate how to preprocess the MRI data or how to train the CNN such that only relevant information within a Region of Interest (RoI) of the data volume is taken into account for meniscal tear detection. We propose meniscal tear detection combined with a bounding box regressor in a multi-task deep learning framework to let the CNN implicitly consider the corresponding RoIs of the menisci. We evaluate the accuracy of our CNN-based meniscal tear detection approach on 2,399 Double Echo Steady-State (DESS) MRI scans from the Osteoarthritis Initiative database. In addition, to show that our method is capable of generalizing to other MRI sequences, we also adapt our model to Intermediate-Weighted Turbo Spin-Echo (IW TSE) MRI scans. To judge the quality of our approaches, Receiver Operating Characteristic (ROC) curves and Area Under the Curve (AUC) values are evaluated for both MRI sequences. For the detection of tears in DESS MRI, our method reaches AUC values of 0.94, 0.93, 0.93 (anterior horn, body, posterior horn) in MM and 0.96, 0.94, 0.91 in LM. For the detection of tears in IW TSE MRI data, our method yields AUC values of 0.84, 0.88, 0.86 in MM and 0.95, 0.91, 0.90 in LM. In conclusion, the presented method achieves high accuracy for detecting meniscal tears in both DESS and IW TSE MRI data. Furthermore, our method can be easily trained and applied to other MRI sequences.

Description: We present a novel and computationally efficient method for the detection of meniscal tears in Magnetic Resonance Imaging (MRI) data. Our method is based on a Convolutional Neural Network (CNN) that operates on a complete 3D MRI scan. Our approach detects the presence of meniscal tears in three anatomical sub-regions (anterior horn, meniscal body, posterior horn) for both the Medial Meniscus (MM) and the Lateral Meniscus (LM) individually. For optimal performance of our method, we investigate how to preprocess the MRI data or how to train the CNN such that only relevant information within a Region of Interest (RoI) of the data volume is taken into account for meniscal tear detection. We propose meniscal tear detection combined with a bounding box regressor in a multi-task deep learning framework to let the CNN implicitly consider the corresponding RoIs of the menisci. We evaluate the accuracy of our CNN-based meniscal tear detection approach on 2,399 Double Echo Steady-State (DESS) MRI scans from the Osteoarthritis Initiative database. In addition, to show that our method is capable of generalizing to other MRI sequences, we also adapt our model to Intermediate-Weighted Turbo Spin-Echo (IW TSE) MRI scans. To judge the quality of our approaches, Receiver Operating Characteristic (ROC) curves and Area Under the Curve (AUC) values are evaluated for both MRI sequences. For the detection of tears in DESS MRI, our method reaches AUC values of 0.94, 0.93, 0.93 (anterior horn, body, posterior horn) in MM and 0.96, 0.94, 0.91 in LM. For the detection of tears in IW TSE MRI data, our method yields AUC values of 0.84, 0.88, 0.86 in MM and 0.95, 0.91, 0.90 in LM. In conclusion, the presented method achieves high accuracy for detecting meniscal tears in both DESS and IW TSE MRI data. Furthermore, our method can be easily trained and applied to other MRI sequences.

Description: Aims. Detection and quantification of myocardial scars are helpful both for diagnosis of heart diseases and for building personalized simulation models. Scar tissue is generally charac­terized by a different conduction of electrical excitation. We aim at estimating conductivity-related parameters from endocardial mapping data, in particular the conductivity tensor. Solving this inverse problem requires computationally expensive monodomain simulations on fine discretizations. Therefore, we aim at accelerating the estimation using a multilevel method combining electrophysiology models of different complexity, namely the mono­domain and the eikonal model. Methods. Distributed parameter estimation is performed by minimizing the misfit between simulated and measured electrical activity on the endocardial surface, subject to the mono­domain model and regularization, leading to a constrained optimization problem. We formulate this optimization problem, including the modeling of scar tissue and different regularizations, and design an efficient iterative solver. We consider monodomain grid hierarchies and monodomain-eikonal model hierarchies in a recursive multilevel trust-region method. Results. From several numerical examples, both the efficiency of the method and the estimation quality, depending on the data, are investigated. The multilevel solver is significantly faster than a comparable single level solver. Endocardial mapping data of realistic density appears to be just sufficient to provide quantitatively reasonable estimates of location, size, and shape of scars close to the endocardial surface. Conclusion. In several situations, scar reconstruction based on eikonal and monodomain models differ significantly, suggesting the use of the more accurate but more expensive monodomain model for this purpose. Still, eikonal models can be utilized to accelerate the computations considerably, enabling the use of complex electrophysiology models for estimating myocardial scars from endocardial mapping data.

Description: This thesis examines how taking into account surface to surface radiation impacts the cooling process in general. We formulate the non local bound- ary condition after introducing the general setting for the cooling model. In section 3, the mathematical description of the radiative heat transfer is dis- cussed. We cover the implementation of the radiative matrix in section 4, which is followed by a brief explanation of the radiative matrix’s structure and several techniques to dealing with the accompanying challenges. We investigate the importance of radiative heat transport by applying the given approach to a two-dimensional geometry and computing the ensuing cooling curves. We compare the findings of our computation to those ac- quired from experiment conducted and find that they are extremely similar. There is a considerable difference (of about 35%) in the time of cooling of the surface where there is a possibility of influence of radiation from the second surface to that of the surface with no influence at all. Although it is possible to infer that heat convection plays a role in the total result, this has yet to be proved. However, one can clearly see the significance of the surface to surface radiative heat transfer on these parts confirming the research question posed at the begining. The effect of the surface to surface radiative heat transfer has an influence on the resulting cooling time and should be considered in the model.

Description: The generation of strong linear inequalities for QCQPs has been recently tackled by a number of authors using the intersection cut paradigm - a highly studied tool in integer programming whose flexibility has triggered these renewed efforts in non-linear settings. In this work, we consider intersection cuts using the recently proposed construction of maximal quadratic-free sets. Using these sets, we derive closed-form formulas to compute intersection cuts which allow for quick cut-computations by simply plugging-in parameters associated to an arbitrary quadratic inequality being violated by a vertex of an LP relaxation. Additionally, we implement a cut-strengthening procedure that dates back to Glover and evaluate these techniques with extensive computational experiments.

Description: Vertebral labelling and segmentation are two fundamental tasks in an automated spine processing pipeline. Reliable and accurate processing of spine images is expected to benefit clinical decision support systems for diagnosis, surgery planning, and population-based analysis of spine and bone health. However, designing automated algorithms for spine processing is challenging predominantly due to considerable variations in anatomy and acquisition protocols and due to a severe shortage of publicly available data. Addressing these limitations, the Large Scale Vertebrae Segmentation Challenge (VerSe) was organised in conjunction with the International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI) in 2019 and 2020, with a call for algorithms tackling the labelling and segmentation of vertebrae. Two datasets containing a total of 374 multi-detector CT scans from 355 patients were prepared and 4505 vertebrae have individually been annotated at voxel level by a human-machine hybrid algorithm (https://osf.io/nqjyw/, https://osf.io/t98fz/). A total of 25 algorithms were benchmarked on these datasets. In this work, we present the results of this evaluation and further investigate the performance variation at the vertebra level, scan level, and different fields of view. We also evaluate the generalisability of the approaches to an implicit domain shift in data by evaluating the top-performing algorithms of one challenge iteration on data from the other iteration. The principal takeaway from VerSe: the performance of an algorithm in labelling and segmenting a spine scan hinges on its ability to correctly identify vertebrae in cases of rare anatomical variations. The VerSe content and code can be accessed at: https://github.com/anjany/verse.

Description: The generation of strong linear inequalities for QCQPs has been recently tackled by a number of authors using the intersection cut paradigm - a highly studied tool in integer programming whose flexibility has triggered these renewed efforts in non-linear settings. In this work, we consider intersection cuts using the recently proposed construction of maximal quadratic-free sets. Using these sets, we derive closed-form formulas to compute intersection cuts which allow for quick cut-computations by simply plugging-in parameters associated to an arbitrary quadratic inequality being violated by a vertex of an LP relaxation. Additionally, we implement a cut-strengthening procedure that dates back to Glover and evaluate these techniques with extensive computational experiments.

Description: Due to the current and foreseeable shifts in energy production, the trading and transport operations of gas will become more dynamic, volatile, and hence also less predictable. Therefore, computer-aided support in terms of rapid simulation and control optimization will further broaden its importance for gas network dispatching. In this paper, we aim to contribute and openly publish two new mathematical models for regulators, also referred to as control valves, which together with compressors make up the most complex and involved types of active elements in gas network infrastructures. They provide full direct control over gas networks but are in turn controlled via target values, also known as set-point values, themselves. Our models incorporate up to six dynamical target values to define desired transient states for the elements' local vicinity within the network. That is, each pair of every two target values defines a bounding box for the inlet pressure, outlet pressure as well as the passing mass flow of gas. In the proposed models, those target values are prioritized differently and are constantly in competition with each other, which can only be resolved dynamically at run-time of either a simulation or optimization process. Besides careful derivation, we compare simulation and optimization results with predictions of the commercial simulation tool SIMONE.

Description: Mixed-integer linear programming (MILP) methods have been applied widely to optimal design of energy supply systems. A hierarchical MILP method has been proposed to solve such optimal design problems efficiently. In addition, some strategies have been proposed to enhance the computation efficiency furthermore. As one of the strategies, a method of reducing model by time aggregation has been proposed to search design candidates efficiently in the relaxed optimal design problem at the upper level. In this paper, the hierarchical MILP method with the strategies has been extendedly applied to the optimal design of energy supply systems with storage units. Especially, the method of re- ducing model is extended by aggregating representative days and sampling times differently in consideration of the characteristics of storage units. A case study is conducted on the optimal design of a gas turbine cogeneration system with a thermal storage unit for district energy supply. Through the study, it turns out the hierarchical MILP method is effective to derive the optimal solution as compared with a conventional method. It also turns out that the model reduction with the special time aggregation is effective to shorten the computation time as compared with that without time aggregation in case that the number of candidates for equipment capacities is relatively small.

Description: Governing equations are essential to the study of nonlinear dynamics, often enabling the prediction of previously unseen behaviors as well as the inclusion into control strategies. The discovery of governing equations from data thus has the potential to transform data-rich fields where well-established dynamical models remain unknown. This work contributes to the recent trend in data-driven sparse identification of nonlinear dynamics of finding the best sparse fit to observational data in a large library of potential nonlinear models. We propose an efficient first-order Conditional Gradient algorithm for solving the underlying optimization problem. In comparison to the most prominent alternative algorithms, the new algorithm shows significantly improved performance on several essential issues like sparsity-induction, structure-preservation, noise robustness, and sample efficiency. We demonstrate these advantages on several dynamics from the field of synchronization, particle dynamics, and enzyme chemistry.

Description: This paper presents the methods and results of the SHREC’21 contest on a dataset of cultural heritage (CH) objects. We present a dataset of 938 scanned models that have varied geometry and artistic styles. For the competition, we propose two challenges: the retrieval-by-shape challenge and the retrieval-by-culture challenge. The former aims at evaluating the ability of retrieval methods to discriminate cultural heritage objects by overall shape. The latter focuses on assessing the effectiveness of retrieving objects from the same culture. Both challenges constitute a suitable scenario to evaluate modern shape retrieval methods in a CH domain. Ten groups participated in the contest: thirty runs were submitted for the retrieval-by-shape task, and twenty-six runs were submitted for the retrieval-by-culture challenge. The results show a predominance of learning methods on image-based multi-view representations to characterize 3D objects. Nevertheless, the problem presented in our challenges is far from being solved. We also identify the potential paths for further improvements and give insights into the future directions of research.

Description: The reactivity ratios of acrylic acid (AA, M1) and its dimer beta-acroyloxypropionic acid (diAA, M2) are determined from cumulative copolymerization data by two different methods: classical parameter estimation (PE) by minimizing the objective function and a Bayesian analysis. Classical PE gives r1 =0.74 and r2 = 1.23 at the minimum of the residual. From the Bayesian analysis, the probability distribution of the parameter sets is obtained, revealing the existence of parameter sets with rather the same probability. The influence of the number of data and the size of the measurement error are discussed.

Description: We present a numerical method to model dynamical systems from data. We use the recently introduced method Scalable Probabilistic Approximation (SPA) to project points from a Euclidean space to convex polytopes and represent these projected states of a system in new, lower-dimensional coordinates denoting their position in the polytope. We then introduce a specific nonlinear transformation to construct a model of the dynamics in the polytope and to transform back into the original state space. To overcome the potential loss of information from the projection to a lower-dimensional polytope, we use memory in the sense of the delay-embedding theorem of Takens. By construction, our method produces stable models. We illustrate the capacity of the method to reproduce even chaotic dynamics and attractors with multiple connected components on various examples.

Description: Two different approaches to parameter estimation (PE) in the context of polymerization are introduced, refined, combined, and applied. The first is classical PE where one is interested in finding parameters which minimize the distance between the output of a chemical model and experimental data. The second is Bayesian PE allowing for quantifying parameter uncertainty caused by experimental measurement error and model imperfection. Based on detailed descriptions of motivation, theoretical background, and methodological aspects for both approaches, their relation are outlined. The main aim of this article is to show how the two approaches complement each other and can be used together to generate strong information gain regarding the model and its parameters. Both approaches and their interplay in application to polymerization reaction systems are illustrated. This is the first part in a two-article series on parameter estimation for polymer reaction kinetics with a focus on theory and methodology while in the second part a more complex example will be considered.

Description: We introduced the mixed-methods Data-Powered Positive Deviance (DPPD) framework as a potential addition to the set of tools used to search for effective response strategies against the SARS-CoV-2 pandemic. For this purpose, we conducted a DPPD study in the context of the early stages of the German SARS-CoV-2 pandemic. We used a framework of scalable quantitative methods to identify positively deviant German districts that is novel in the scientific literature on DPPD, and subsequently employed qualitative methods to identify factors that might have contributed to their comparatively successful reduction of the forward transmission rate. Our qualitative analysis suggests that quick, proactive, decisive, and flexible/pragmatic actions, the willingness to take risks and deviate from standard procedures, good information flows both in terms of data collection and public communication, alongside the utilization of social network effects were deemed highly important by the interviewed districts. Our study design with its small qualitative sample constitutes an exploratory and illustrative effort and hence does not allow for a clear causal link to be established. Thus, the results cannot necessarily be extrapolated to other districts as is. However, the findings indicate areas for further research to assess these strategies’ effectiveness in a broader study setting. We conclude by stressing DPPD’s strengths regarding replicability, scalability, adaptability, as well asits focus on local solutions, which make it a promising framework to be applied in various contexts,e.g., in the context of the Global South.

Description: We investigate opinion dynamics based on an agent-based model and are interested in predicting the evolution of the percentages of the entire agent population that share an opinion. Since these opinion percentages can be seen as an aggregated observation of the full system state, the individual opinions of each agent, we view this in the framework of the Mori–Zwanzig projection formalism. More specifically, we show how to estimate a nonlinear autoregressive model (NAR) with memory from data given by a time series of opinion percentages, and discuss its prediction capacities for various specific topologies of the agent interaction network. We demonstrate that the inclusion of memory terms significantly improves the prediction quality on examples with different network topologies.

Description: This work presents a fully automated pipeline, centered around a deep neural network, as well as a method to train that network in an efficient manner, that enables accurate detection of lesions in meniscal anatomical subregions. The network architecture is based on a transformer encoder/decoder. It is trained on DESS and tuned on IW TSE 3D MRI scans sourced from the Osteoarthritis Initiative. Furthermore, it is trained in a multilabel, and multitask fashion, using an auxiliary detection head. The former enables implicit localisation of meniscal defects, that to the best of my knowledge, has not yet been reported elsewhere. The latter enables efficient learning on the entire 3D MRI volume. Thus, the proposed method does not require any expert knowledge at inference. Aggregated inference results from two datasets resulted in an overall AUCROC result of 0.90, 0.91 and 0.93 for meniscal lesion detection anywhere in the knee, in medial and in lateral menisci respectively. These results compare very well to the related work, even though only a fraction of the data has been utilized. Clinical applicability and benefit is yet to be determined.

Description: Remote monitoring devices, which can be worn or implanted, have enabled a more effective healthcare for patients with periodic heart arrhythmia due to their ability to constantly monitor heart activity. However, these devices record considerable amounts of electrocardiogram (ECG) data that needs to be interpreted by physicians. Therefore, there is a growing need to develop reliable methods for automatic ECG interpretation to assist the physicians. Here, we use deep convolutional neural networks (CNN) to classify raw ECG recordings. However, training CNNs for ECG classification often requires a large number of annotated samples, which are expensive to acquire. In this work, we tackle this problem by using transfer learning. First, we pretrain CNNs on the largest public data set of continuous raw ECG signals. Next, we finetune the networks on a small data set for classification of Atrial Fibrillation, which is the most common heart arrhythmia. We show that pretraining improves the performance of CNNs on the target task by up to 6.57%, effectively reducing the number of annotations required to achieve the same performance as CNNs that are not pretrained. We investigate both supervised as well as unsupervised pretraining approaches, which we believe will increase in relevance, since they do not rely on the expensive ECG annotations. The code is available on GitHub at https://github.com/kweimann/ecg-transfer-learning.

Description: We propose a machine learning approach to address a specific algorithmic question that arises during the solving process of a mixed-integer linear programming problem, namely, whether to use cutting planes only at the root node or also at internal nodes of the branch-and-bound search tree, or equivalently, whether to run a cut-and-branch or rather a branch-and-cut algorithm. Within a supervised regression framework, we develop three machine learning models, Linear Model, Random Forest and Neural Network, for predicting the relative performance between the two methods, local-cut and no-local-cut. Hence, through an extensive computational study conducted with FICO Xpress over a large test bed of problems, we evaluate the produced strategies, and we show that they are able to provide, upon the existing policies, a significant improvement to the performance of the solver. In fact, a variant of the random forest suggested in the present work has already been implemented by the development team of Xpress, and released with version 8.13 of the software.

Description: Der aktuelle KOBV-Jahresbericht informiert darüber, was in den Mitgliedsbibliotheken und Partnerprojekten in den letzten beiden Jahren passiert ist und was sich in der Verbundzentrale und in der Bibliothekslandschaft ändert. Die Ausgabe 2019/2020 enthält den Schwerpunktteil »Digitalisierung« mit verschiedenen Perspektiven auf die digitale Arbeitswelt.

Description: The Steiner tree problem in graphs is one of the classic combinatorial optimization problems. Furthermore, many related problems, such as the rectilinear Steiner tree problem or the maximum-weight connected subgraph problem, have been described in the literature—with a wide range of practical applications. To embrace this wealth of problem classes, the solver SCIP-JACK has been developed as an exact framework for classic Steiner tree and 11 related problems. Moreover, the solver comes with both shared- and distributed memory extensions by means of the UG framework. Besides its versatility, SCIP-JACK is highly competitive for most of the 12 problem classes it can solve, as for instance demonstrated by its top ranking in the recent PACE 2018 Challenge. This article describes the current state of SCIP-JACK and provides up-to-date computational results, including several instances that can now be solved for the first time to optimality.

Description: Line planning in public transport involves determining vehicle routes and assigning frequencies of service such that travel demands are satisfied. We evaluate how line plans, which are optimal with respect to in-motion costs (IMC), the objective function depending purely on arc-lengths for both user and operator costs, performs with respect to the value of resources consumed (VRC). The latter is an elaborate, socio-economic cost function which includes discomfort caused by delay, boarding and alighting times, and transfers. Even though discomfort is a large contributing factor to VRC and is entirely disregarded in IMC, we observe that the two cost functions are qualitatively comparable.

Description: We formulate the line planning problem in public transport as a mixed integer linear program (MILP), which selects both passenger and vehicle routes, such that travel demands are met with respect to minimized travel times for both operators and users. We apply MILP to the Parametric City, a generic city model developed by Fielbaum et al. While the infrastructure graph and demand are entirely rotation symmetric, asymmetric optimal line plans can occur. Using group theory, we analyze the properties of symmetric solutions and introduce a symmetry gap to measure their deviation of the optimum. We also develop a 1+(1+\sqrt{2})/g-approximation algorithm, depending only on the cost related parameter g. Supported by computational experiments, we conclude that in practice symmetric line plans provide good solutions for the line planning problem in the Parametric City.

Description: We propose a new mixed integer programming based heuristic for computing new benchmark primal solutions for instances of the PESPlib. The PESPlib is a collection of instances for the Periodic Event Scheduling Problem (PESP), comprising periodic timetabling problems inspired by real-world railway timetabling settings, and attracting several international research teams during the last years. We describe two strategies to merge a set of good periodic timetables. These make use of the instance structure and minimum weight cycle bases, finally leading to restricted mixed integer programming formulations with tighter variable bounds. Implementing this timetable merging approach in a concurrent solver, we improve the objective values of the best known solutions for the smallest and largest PESPlib instances by 1.7 and 4.3 percent, respectively.

Description: The routing of commodities is a tactical problem in supply chain management that aims to synchronise transportation services connecting a network of warehouses and consolidation locations. This paper considers the routing of commodities in a transportation network that is flexible in response to demand through changes to regional warehouse clustering and the designation of consolidation locations. Traditionally, warehouse clustering and consolidation locations are determined as part of strategic planning that is performed months to years in advance of operations---limiting the flexibility in transportation networks to respond to changes in demand. A mathematical programming-based algorithmic framework is proposed to integrate the strategic decisions of location planning with tactical decisions of vehicle routing and synchronisation. A multi-armed bandit problem is developed to explore warehouse clustering decisions and exploit those that lead to small transportation costs. An extensive computational study will show that the proposed algorithmic framework effectively integrates strategic and tactical planning decisions to reduce the overall transportation costs.

Description: Molecular dynamics (MD) are extremely complex, yet understanding the slow components of their dynamics is essential to understanding their macroscopic properties. To achieve this, one models the MD as a stochastic process and analyses the dominant eigenfunctions of the associated Fokker–Planck operator, or of closely related transfer operators. So far, the calculation of the discretized operators requires extensive MD simulations. The square-root approximation of the Fokker–Planck equation is a method to calculate transition rates as a ratio of the Boltzmann densities of neighboring grid cells times a flux, and can in principle be calculated without a simulation. In a previous work we still used MD simulations to determine the flux. Here, we propose several methods to calculate the exact or approximate flux for various grid types, and thus estimate the rate matrix without a simulation. Using model potentials we test computational efficiency of the methods, and the accuracy with which they reproduce the dominant eigenfunctions and eigenvalues. For these model potentials, rate matrices with up to $\mathcal{O}\left(1{0}^{6}\right)$ states can be obtained within seconds on a single high-performance compute server if regular grids are used.

Description: Understanding the kinetics between the components of time-resolved spectra is a crucial step in the study of photo-activatedprocesses. However, modeling the kinetics requires usually some a priori knowledge about the system. In our approach, webuild a Markov State Model (MSM) from the spectral data, and obtain a Koopman transition matrix K(t). With genPCCA,an invariant subspace projection, we project the process into its metastable components. The result of the application of gen-PCCA is a transition matrix Kc(t), from which we can read the transition probability between the metastable components of the reaction. We discuss the application of this analysis method to the transient absorption spectrum of brominated Al-corrole

Description: This article addresses the problem of estimating the Koopman generator of a Markov process. The direct computation of the infinitesimal generator is not easy because of the discretization of the state space, in particular because of the trade-off inherent in the choice of the best lag time to study the process. Short lag times implies a strong discretization of the state space and a consequent loss of Markovianity. Large lag times bypass events on fast timescales. We propose a method to approximate the generator with the computation of the Newton polynomial extrapolation. This technique is a multistep approach which uses as its input Koopman transfer operators evaluated for a series of lag times. Thus, the estimated infinitesimal generator combines information from different time resolutions and does not bias only fast- or slow-decaying dynamics. We show that the multi-scale Newton method can improve the estimation of the generator in comparison to the computation using finite difference or matrix logarithm methods.

Description: The growing discrepancy between CPU computing power and memory bandwidth drives more and more numerical algorithms into a bandwidth-bound regime. One example is the overlapping Schwarz smoother, a highly effective building block for iterative multigrid solution of elliptic equations with higher order finite elements. Two options of reducing the required memory bandwidth are sparsity exploiting storage layouts and representing matrix entries with reduced precision in floating point or fixed point format. We investigate the impact of several options on storage demand and contraction rate, both analytically in the context of subspace correction methods and numerically at an example of solid mechanics. Both perspectives agree on the favourite scheme: fixed point representation of Cholesky factors in nested dissection storage.

Description: Linear bandit algorithms yield O~(n√T) pseudo-regret bounds on compact convex action sets K⊂Rn and two types of structural assumptions lead to better pseudo-regret bounds. When K is the simplex or an ℓp ball with p∈]1,2], there exist bandits algorithms with O~(√n√T) pseudo-regret bounds. Here, we derive bandit algorithms for some strongly convex sets beyond ℓp balls that enjoy pseudo-regret bounds of O~(√n√T), which answers an open question from [BCB12, §5.5.]. Interestingly, when the action set is uniformly convex but not necessarily strongly convex, we obtain pseudo-regret bounds with a dimension dependency smaller than O(√n). However, this comes at the expense of asymptotic rates in T varying between O(√T) and O(T).

Description: We consider a linear iterative solver for large scale linearly constrained quadratic minimization problems that arise, for example, in optimization with PDEs. By a primal-dual projection (PDP) iteration, which can be interpreted and analysed as a gradient method on a quotient space, the given problem can be solved by computing sulutions for a sequence of constrained surrogate problems, projections onto the feasible subspaces, and Lagrange multiplier updates. As a major application we consider a class of optimization problems with PDEs, where PDP can be applied together with a projected cg method using a block triangular constraint preconditioner. Numerical experiments show reliable and competitive performance for an optimal control problem in elasticity.

Description: Building upon earlier research, we revisit a bilevel formulation of service design and pricing for freight networks, with the aim of investigating its algorithmic aspects. The model adds substantial computational challenges to the existing literature, as it deals with general integer network design variables. An iterative heuristic algorithm is introduced, based on the concepts of inverse optimization and neighbourhood search. The procedure alternates between two versions of restricted formulations of the model while inducing promising changes into the service assignments. The approach has proven a high performance for all of the considered real-world instances. Its efficiency rests on its ability to deliver results within a close proximity to those obtained by the exact solver in terms of quality, yet within a significantly smaller amount of time, and to land feasible solutions for the large-sized instances that could not be previously solved. In line with the sustainable transport goals, a deeper observation of the transport management side highlights the strategy of the algorithm favouring freight consolidation and achieving high load factors.

Description: 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.

Description: The aim of this paper is to investigate the rebinding effect, a phenomenon describing a "short-time memory" which can occur when projecting a Markov process onto a smaller state space. For guaranteeing a correct mapping by the Markov State Model, we assume a fuzzy clustering in terms of membership functions, assigning degrees of membership to each state. The macro states are represented by the membership functions and may be overlapping. The magnitude of this overlap is a measure for the strength of the rebinding effect, caused by the projection and stabilizing the system. A minimal bound for the rebinding effect included in a given system is computed as the solution of an optimization problem. Based on membership functions chosen as a linear combination of Schur vectors, this generalized approach includes reversible as well as non-reversible processes.

Description: Conflict-driven pseudo-Boolean solvers optimize 0-1 integer linear programs by extending the conflict-driven clause learning (CDCL) paradigm from SAT solving. Though pseudo-Boolean solvers have the potential to be exponentially more efficient than CDCL solvers in theory, in practice they can sometimes get hopelessly stuck even when the linear programming (LP) relaxation is infeasible over the reals. Inspired by mixed integer programming (MIP), we address this problem by interleaving incremental LP solving with cut generation within the conflict-driven pseudo-Boolean search. This hybrid approach, which for the first time combines MIP techniques with full-blown conflict analysis operating directly on linear inequalities using the cutting planes method, significantly improves performance on a wide range of benchmarks, approaching a "best-of-both-worlds" scenario between SAT-style conflict-driven search and MIP-style branch-and-cut.

Description: In many applications, geodesic hierarchical models are adequate for the study of temporal observations. We employ such a model derived for manifold-valued data to Kendall's shape space. In particular, instead of the Sasaki metric, we adapt a functional-based metric, which increases the computational efficiency and does not require the implementation of the curvature tensor. We propose the corresponding variational time discretization of geodesics and employ the approach for longitudinal analysis of 2D rat skulls shapes as well as 3D shapes derived from an imaging study on osteoarthritis. Particularly, we perform hypothesis test and estimate the mean trends.

Description: Thin, curved structures occur in many volumetric datasets. Their analysis using classical volume rendering is difficult because parts of such structures can bend away or hide behind occluding elements. This problem cannot be fully compensated by effective navigation alone, because structure-adapted navigation in the volume is cumbersome and only parts of the structure are visible in each view. We solve this problem by rendering a spatially transformed view into the volume so that an unobscured visualization of the entire curved structure is obtained. As a result, simple and intuitive navigation becomes possible. The domain of the spatial transform is defined by a triangle mesh that is topologically equivalent to an open disc and that approximates the structure of interest. The rendering is based on ray-casting in which the rays traverse the original curved sub-volume. In order to carve out volumes of varying thickness, the lengths of the rays as well as the position of the mesh vertices can be easily modified in a view-controlled manner by interactive painting. We describe a prototypical implementation and demonstrate the interactive visual inspection of complex structures from digital humanities, biology, medicine, and materials science. Displaying the structure as a whole enables simple inspection of interesting substructures in their original spatial context. Overall, we show that transformed views utilizing ray-casting-based volume rendering supported by guiding surface meshes and supplemented by local, interactive modifications of ray lengths and vertex positions, represent a simple but versatile approach to effectively visualize thin, curved structures in volumetric data.

Description: Facial landmark detection on 3D scans is an active area of research. Most of the recent work focus on using statistical techniques and Deep Learning architectures to make the task of landmark detection an automated one. Recently, there has been an increasing interest in the field of Geometric Deep Learning that learns features directly from 3D data and offers a promising approach to improve the task of facial landmark detection. In this thesis, we investigate three different ways to improve an existing Geometric Deep Learning method for landmark detection on non-aligned face meshes. Our method offers promising results on meshes that are rotated up to 90° and outperforms the inter-rater variability obtained from the ground truth.

Description: Gitram is a software that processes various metadata and data content from GIT and exports them in the format of an XML file. The software is specifically designed for the HPO-navi project. It is also compatible with Opus4 and any other software that can receive data through the sword interface. Gitram process the metadata and the repository content and sends it to Opus4 via the sword interface. The data is taken from a zip file that is stored in the “dataBackup” folder. Users also have an option of saving the data as a document file on Opus. Metadata can also be received from GitLab via a webhook. The entire project is programmed in Python 3.8+ and can be installed on Ubuntu 16 or above. It is open-source and its functionality can be modified to the users needs.

Description: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously known as 2019 novel coronavirus (2019-nCoV), has spread rapidly across the globe, creating an unparalleled global health burden and spurring a deepening economic crisis. As of July 7th, 2020, almost seven months into the outbreak, there are no approved vaccines and few treatments available. Developing drugs that target multiple points in the viral life cycle could serve as a strategy to tackle the current as well as future coronavirus pandemics. Here we leverage the power of our recently developed in silico screening platform, VirtualFlow, to identify inhibitors that target SARS-CoV-2. VirtualFlow is able to efficiently harness the power of computing clusters and cloud-based computing platforms to carry out ultra-large scale virtual screens. In this unprecedented structure-based multi-target virtual screening campaign, we have used VirtualFlow to screen an average of approximately 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets in the cloud. In addition to targeting the active sites of viral enzymes, we also target critical auxiliary sites such as functionally important protein-protein interaction interfaces. This multi-target approach not only increases the likelihood of finding a potent inhibitor, but could also help identify a collection of anti-coronavirus drugs that would retain efficacy in the face of viral mutation. Drugs belonging to different regimen classes could be combined to develop possible combination therapies, and top hits that bind at highly conserved sites would be potential candidates for further development as coronavirus drugs. Here, we present the top 200 in silico hits for each target site. While in-house experimental validation of some of these compounds is currently underway, we want to make this array of potential inhibitor candidates available to researchers worldwide in consideration of the pressing need for fast-tracked drug development.

Description: In dieser Arbeit wird ein graphenbasiertes Modell zur Einbindung von Preissystemen des öffentlichen Nahverkehrs in Routing-Algorithmen vorgestellt. Jeder Knoten des Graphen repräsentiert einen abstrakten Preiszustand einer Route und ist an einen tatsächlichen Preis gekoppelt. Damit sind sehr einfache und konzise Beschreibungen von Tarifstrukturen möglich, diesich algorithmisch behandeln lassen. Durch das zeitgleiche Tracken eines Pfades im Routinggraphen im Ticketgraphen kann schon während einer Routenberechnung der Preis bestimmt werden. Dies ermöglicht die Berechnung von preisoptimalen Routen. An den Tarifsystemen der Verkehrsverbünde MDV (Mitteldeutscher Verkehrsverbund) und VBB (Verkehrsverbund Berlin-Brandenburg) wird die Konstruktion des Modells detailliert erläutert.

Description: The last milestone achievement for the roundoff-error-free solution of general mixed integer programs over the rational numbers was a hybrid-precision branch-and-bound algorithm published by Cook, Koch, Steffy, and Wolter in 2013. We describe a substantial revision and extension of this framework that integrates symbolic presolving, features an exact repair step for solutions from primal heuristics, employs a faster rational LP solver based on LP iterative refinement, and is able to produce independently verifiable certificates of optimality. We study the significantly improved performance and give insights into the computational behavior of the new algorithmic components. On the MIPLIB 2017 benchmark set, we observe an average speedup of 6.6x over the original framework and 2.8 times as many instances solved within a time limit of two hours.

Description: Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the Time-Resolved-Raman-Sprectroscopy the vibration spectra of a chemical sample are recorded sequentially over a time interval, such that conclusions for intermediate products (transients) can be drawn within a chemical process. The observed data-matrix M from a Raman spectroscopy can be regarded as a matrix product of two unknown matrices W and H, where the first is representing the contribution of the spectra and the latter represents the chemical spectra. One approach for obtaining W and H is the non-negative matrix factorization. We propose a novel approach, which does not need the commonly used separability assumption. The performance of this approach is shown on a real world chemical example.

Description: Analyzing mass spectrometry-based proteomics data with deep learning (DL) approaches poses several challenges due to the high dimensionality, low sample size, and high level of noise. Additionally, DL-based workflows are often hindered to be integrated into medical settings due to the lack of interpretable explanation. We present DLearnMS, a DL biomarker detection framework, to address these challenges on proteomics instances of liquid chromatography-mass spectrometry (LC-MS) - a well-established tool for quantifying complex protein mixtures. Our DLearnMS framework learns the clinical state of LC-MS data instances using convolutional neural networks. Based on the trained neural networks, we show how biomarkers can be identified using layer-wise relevance propagation. This enables detecting discriminating regions of the data and the design of more robust networks. One of the main advantages over other established methods is that no explicit preprocessing step is needed in our DLearnMS framework. Our evaluation shows that DLearnMS outperforms conventional LC-MS biomarker detection approaches in identifying fewer false positive peaks while maintaining a comparable amount of true positives peaks.

Description: The last milestone achievement for the roundoff-error-free solution of general mixed integer programs over the rational numbers was a hybrid-precision branch-and-bound algorithm published by Cook, Koch, Steffy, and Wolter in 2013. We describe a substantial revision and extension of this framework that integrates symbolic presolving, features an exact repair step for solutions from primal heuristics, employs a faster rational LP solver based on LP iterative refinement, and is able to produce independently verifiable certificates of optimality. We study the significantly improved performance and give insights into the computational behavior of the new algorithmic components. On the MIPLIB 2017 benchmark set, we observe an average speedup of 6.6x over the original framework and 2.8 times as many instances solved within a time limit of two hours.

Description: The docking program PLANTS, which is based on ant colony optimization (ACO) algorithm, has many advanced features for molecular docking. Among them are multiple scoring functions, the possibility to model explicit displaceable water molecules, and the inclusion of experimental constraints. Here, we add support of PLANTS to VirtualFlow (VirtualFlow Ants), which adds a valuable method for primary virtual screenings and rescoring procedures. Furthermore, we have added support of ligand libraries in the MOL2 format, as well as on the fly conversion of ligand libraries which are in the PDBQT format to the MOL2 format to endow VirtualFlow Ants with an increased flexibility regarding the ligand libraries. The on the fly conversion is carried out with Open Babel and the program SPORES. We applied VirtualFlow Ants to a test system involving KEAP1 on the Google Cloud up to 128,000 CPUs, and the observed scaling behavior is approximately linear. Furthermore, we have adjusted several central docking parameters of PLANTS (such as the speed parameter or the number of ants) and screened 10 million compounds for each of the 10 resulting docking scenarios. We analyzed their docking scores and average docking times, which are key factors in virtual screenings. The possibility of carrying out ultra-large virtual screening with PLANTS via VirtualFlow Ants opens new avenues in computational drug discovery.

Description: Long range corrections for molecular simulations of inhomogeneous fluids with a spherical interface are presented. Correction terms for potential energy, force and virial are derived for the monatomic Lennard–Jones fluid. The method is generalised to the Mie potential and arbitrary molecular structures, employing a numerically efficient centre of mass cut-off scheme. The results are validated by a series of droplet simulations for one-centre and two-centre Lennard–Jones fluids with different cut-off radii rc. Systems with rc=8σ provide a check of self-consistence. Further, a system containing a bubble is investigated for the one-centre Lennard–Jones fluid. The equilibrium properties are almost completely independent on the cut-off radius. In comparison with vapour–liquid equilibrium data for systems without a curved interface, all properties show the expected behaviour. Simulation data are used to approximate the surface tension, which is in good agreement with the findings for planar interfaces, thus verifying the present corrections.

Description: We present a software-assisted workflow for the alignment and matching of filamentous structures across a three-dimensional (3D) stack of serial images. This is achieved by combining automatic methods, visual validation, and interactive correction. After the computation of an initial automatic matching, the user can continuously improve the result by interactively correcting landmarks or matches of filaments. Supported by a visual quality assessment of regions that have been already inspected, this allows a trade-off between quality and manual labor. The software tool was developed in an interdisciplinary collaboration between computer scientists and cell biologists to investigate cell division by quantitative 3D analysis of microtubules (MTs) in both mitotic and meiotic spindles. For this, each spindle is cut into a series of semi-thick physical sections, of which electron tomograms are acquired. The serial tomograms are then stitched and non-rigidly aligned to allow tracing and connecting of MTs across tomogram boundaries. In practice, automatic stitching alone provides only an incomplete solution, because large physical distortions and a low signal-to-noise ratio often cause experimental difficulties. To derive 3D models of spindles despite dealing with imperfect data related to sample preparation and subsequent data collection, semi-automatic validation and correction is required to remove stitching mistakes. However, due to the large number of MTs in spindles (up to 30k) and their resulting dense spatial arrangement, a naive inspection of each MT is too time-consuming. Furthermore, an interactive visualization of the full image stack is hampered by the size of the data (up to 100 GB). Here, we present a specialized, interactive, semi-automatic solution that considers all requirements for large-scale stitching of filamentous structures in serial-section image stacks. To the best of our knowledge, it is the only currently available tool which is able to process data of the type and size presented here. The key to our solution is a careful design of the visualization and interaction tools for each processing step to guarantee real-time response, and an optimized workflow that efficiently guides the user through datasets. The final solution presented here is the result of an iterative process with tight feedback loops between the involved computer scientists and cell biologists.

Description: Purpose. Metallic resurfacing implants have been developed for the treatment of early, focal, small, condylar and trochlear osteoarthritis (OA) lesions. They represent an option for patients who are either too young to fulfill the criteria for total knee arthroplasty (TKA) or too old for biological treatment. Although relevant clinical evidence has been collected for different resurfacing types, the in vivo post-operative knee kinematics remains unknown. The present study aims to measure and analyse the knee joint kinematics in subjects with patient-specific Episealer implants Methods. Retrospective study design. Fluoroscopic analyses during high flexion activities (unloaded flexion-extension and loaded lunge) were conducted at 〉12 months post-surgery in ten Episealer knees. The post-operative knee joint kinematics was compared to equally assessed kinematic from ten healthy knees, twenty G-Curve TKA knees and 10 J-Curve knees. Pre- and postoperative clinical data of the Episealer knees were collected using a visual analog scale (VAS), the EQ 5d Health Questionnaire and the Knee Injury and Osteoarthritis Outcome Score (KOOS). Results. During unloaded flexion-extension and loaded lunge, the medial condyle in the Episealer knees remained relative stationary, indicating a medial pivot, while the lateral condyle translated consistently towards posterior. Similarly, reduced movement of the medial condyle and posterior translation of the lateral condyle was also observed in the healthy knees, although to a lesser extent. In contrast, the kinematics of both TKA cohorts during unloaded flexion-extension showed a tendency towards anterior displacement in the medial compartment, which led to significant differences in comparison with the Episealer knees. In the lateral compartment, a certain degree of femoral rollback was noted in the G-Curve TKA cohort. Improved scores were observed in the Episealer subjects between the preoperative and 1-year postoperative follow-up. Conclusion. At 12 months postsurgery, a physiological-like knee kinematics was observed in the group of patient-specific reconstructed chondral/osteochondral lesions by means of a resurfacing Episealer implant strategy. Considering that these patients are physically active and do not fulfill the criteria for TKA, the group is hard to be compared to TKA patients which usually are less active and more challenging. Nevertheless, the comparison to either healthy knee kinematics as well as to TKA reconstructed knees with different implant designs showed a more physiological-like kinematics in the resurfacing implants that seems more appropriate for such a patient group. Despite positive results, careful clinical follow-up of treated patients is recommended for the long-term OA progression. Further investigations need to be encouraged not only in larger patient groups but also in a prospective manner to assess the pre- to postoperative kinematic changes.

Description: Air freight is usually shipped in standardized unit load devices (ULDs). The planning process for the consolidation of transit cargo from inbound flights or locally emerging shipments into ULDs for outbound flights is called build-up scheduling. More specifically, outbound ULDs must be assigned a time and a workstation subject to both workstation capacity constraints and the availability of shipments which in turn depends on break-down decisions for incoming ULDs. ULDs scheduled for the same outbound flight should be built up in temporal and spatial proximity. This serves both to minimize overhead in transportation times and to allow workers to move freight between ULDs. We propose to address this requirement by processing ULDs for the same outbound flight in batches. For the above build-up scheduling problem, we introduce a multi-commodity network design model. Outbound flights are modeled as commodities; transit cargo is represented by cargo flow volume and unpack and batch decisions are represented as design variables. The model is solved with standard MIP solvers on a set of benchmark data. For instances with a limited number of resource conflicts, near-optimal solutions are found in under two hours for a whole week of operations.

Description: This paper investigates the estimation of the size of Branch-and-Bound (B&B) trees for solving mixed-integer programs. We first prove that the size of the B&B tree cannot be approximated within a factor of~2 for general binary programs, unless P equals NP. Second, we review measures of the progress of the B&B search, such as the gap, and propose a new measure, which we call leaf frequency. We study two simple ways to transform these progress measures into B&B tree size estimates, either as a direct projection, or via double-exponential smoothing, a standard time-series forecasting technique. We then combine different progress measures and their trends into nontrivial estimates using Machine Learning techniques, which yields more precise estimates than any individual measure. The best method we have identified uses all individual measures as features of a random forest model. In a large computational study, we train and validate all methods on the publicly available MIPLIB and Coral general purpose benchmark sets. On average, the best method estimates B&B tree sizes within a factor of 3 on the set of unseen test instances even during the early stage of the search, and improves in accuracy as the search progresses. It also achieves a factor 2 over the entire search on each out of six additional sets of homogeneous instances we have tested. All techniques are available in version 7 of the branch-and-cut framework SCIP.

Description: Neurotransmission at chemical synapses relies on the calcium-induced fusion of synaptic vesicles with the presynaptic membrane. The distance to the calcium channels determines the release probability and thereby the postsynaptic signal. Suitable models of the process need to capture both the mean and the variance observed in electrophysiological measurements of the postsynaptic current. In this work, we propose a method to directly compute the exact first- and second-order moments for signals generated by a linear reaction network under convolution with an impulse response function, rendering computationally expensive numerical simulations of the underlying stochastic counting process obsolete. We show that the autocorrelation of the process is central for the calculation of the filtered signal’s second-order moments, and derive a system of PDEs for the cross-correlation functions (including the autocorrelations) of linear reaction networks with time-dependent rates. Finally, we employ our method to efficiently compare different spatial coarse graining approaches for a specific model of synaptic vesicle fusion. Beyond the application to neurotransmission processes, the developed theory can be applied to any linear reaction system that produces a filtered stochastic signal.

Description: Primal heuristics play a crucial role in exact solvers for Mixed Integer Programming (MIP). While solvers are guaranteed to find optimal solutions given sufficient time, real-world applications typically require finding good solutions early on in the search to enable fast decision-making. While much of MIP research focuses on designing effective heuristics, the question of how to manage multiple MIP heuristics in a solver has not received equal attention. Generally, solvers follow hard-coded rules derived from empirical testing on broad sets of instances. Since the performance of heuristics is instance-dependent, using these general rules for a particular problem might not yield the best performance. In this work, we propose the first data-driven framework for scheduling heuristics in an exact MIP solver. By learning from data describing the performance of primal heuristics, we obtain a problem-specific schedule of heuristics that collectively find many solutions at minimal cost. We provide a formal description of the problem and propose an efficient algorithm for computing such a schedule. Compared to the default settings of a state-of-the-art academic MIP solver, we are able to reduce the average primal integral by up to 49% on a class of challenging instances.

Description: Die aktuelle Pandemie verdeutlicht, wie wichtig es ist, rasch geeignete Arzneimittel zu finden. In Computer­simulationen gelingt das erheblich schneller als im Labor. Gegen das Coronavirus ließen sich auf diese Weise bereits Wirkstoffkandidaten identifizieren.

Description: DeepGreen ist ein Service, der es teilnehmenden institutionellen Open-Access-Repositorien,Open-Access-Fachrepositorien und Forschungsinformationssystemen erleichtert, für sie relevante Verlagspublikationen in zyklischer Abfolge mithilfe von Schnittstellen Open Access zur Verfügung zu stellen. Die entsprechende Bandbreite an Relationen zwischen den Akteuren, diverse lizenzrechtliche Rahmenbedingungen sowie technische Anforderungen gestalten das Thema komplex. Ziel dieser Handreichung ist es, neben all diesen Themen, die begleitend beleuchtet werden, im Besonderen Empfehlungen für die reibungslose Nutzung der Datenübertragung zu liefern. Außerdem werden mithilfe einer vorangestellten Workflow- Evaluierung Unterschiede und Besonderheiten in den Arbeitsschritten bei institutionellen Open-Access-Repositorien und Open-Access-Fachrepositorien aufgezeigt und ebenfalls mit Empfehlungen angereichert.

Description: We describe a general and safe computational framework that provides integer programming results with the degree of certainty that is required for machine-assisted proofs of mathematical theorems. At its core, the framework relies on a rational branch-and-bound certificate produced by an exact integer programming solver, SCIP, in order to circumvent floating-point roundoff errors present in most state-of-the-art solvers for mixed-integer programs. The resulting certificates are self-contained and checker software exists that can verify their correctness independently of the integer programming solver used to produce the certificate. This acts as a safeguard against programming errors that may be present in complex solver software. The viability of this approach is tested by applying it to finite cases of Chvátal's conjecture, a long-standing open question in extremal combinatorics. We take particular care to verify also the correctness of the input for this specific problem, using the Coq formal proof assistant. As a result we are able to provide a first machine-assisted proof that Chvátal's conjecture holds for all downsets whose union of sets contains seven elements or less.

Description: • 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.

Description: 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.

Description: We study the romanization process of northern Africa from 50 BC till 300 AD. Our goal is to infer the communication strength between different subregions, based on the evolution of the status of cities. Herefore, we use the general inverse infection model, that infers the weights of a known underlying network, given observations of the spreading on this network. As infection process we choose the SI metapopulation model, where I stands for a city with a Roman status. To solve the minimization problem we use the particle swarm optimization algorithm with a specific choice of parameters.

Description: Objectives The clinical parameter “morning stiffness” is widely used to assess the status of rheumatoid arthritis (RA), but its accurate quantitative assessment in a clinical setting has not yet been successful. This lack of individual quantification limits both personalized medication and efficacy evaluation in the treatment of RA. Methods We have developed a novel technology to assess passive resistance of the metacarpophalangeal (MCP) III joint (stiffness) and its Passive Range of Motion (PRoM). Within this pilot study, nineteen female postmenopausal RA patients and nine healthy controls were examined in the evening as well as in the morning of the following day. To verify the specificity of the biomechanical quantification, eleven patients with RA were assessed both prior to and ∼3 h after glucocorticoid therapy. Results While the healthy controls showed only minor changes between afternoon and morning, in RA patients mean±SD PRoM decreased significantly by 18 ± 22% and stiffness increased significantly by 20 ± 18% in the morning compared with the previous afternoon. We found a significant positive correlation between RA activity and biomechanical measures. Glucocorticoids significantly increased mean PRoM by 16 ± 11% and reduced mean stiffness by 23 ± 22%. Conclusion This technology allowed mechanical stiffness to be quantified in MCP joints, and has demonstrated high sensitivity in respect to disease status as well as medication effect in RA patients. Such non-invasive, low risk, and rapid assessment of biomechanical joint stiffness opens a novel avenue for judging therapy efficacy in patients with RA, and potentially also in other non-RA inflammatory joint diseases.

Description: Agent-based models are a natural choice for modeling complex social systems. In such models simple stochastic interaction rules for a large population of individuals on the microscopic scale can lead to emergent dynamics on the macroscopic scale, for instance a sudden shift of majority opinion or behavior. Here we are introducing a methodology for studying noise-induced tipping between relevant subsets of the agent state space representing characteristic configurations. Due to a large number of interacting individuals, agent-based models are high-dimensional, though usually a lower-dimensional structure of the emerging collective behaviour exists. We therefore apply Diffusion Maps, a non-linear dimension reduction technique, to reveal the intrinsic low-dimensional structure. We characterize the tipping behaviour by means of Transition Path Theory, which helps gaining a statistical understanding of the tipping paths such as their distribution, flux and rate. By systematically studying two agent-based models that exhibit a multitude of tipping pathways and cascading effects, we illustrate the practicability of our approach.

Description: The generalization of MIP techniques to deal with nonlinear, potentially non-convex, constraints have been a fruitful direction of research for computational MINLP in the last decade. In this paper, we follow that path in order to extend another essential subroutine of modern MIP solvers towards the case of nonlinear optimization: the analysis of infeasible subproblems for learning additional valid constraints. To this end, we derive two different strategies, geared towards two different solution approaches. These are using local dual proofs of infeasibility for LP-based branch-and-bound and the creation of nonlinear dual proofs for NLP-based branch-and-bound, respectively. We discuss implementation details of both approaches and present an extensive computational study, showing that both techniques can significantly enhance performance when solving MINLPs to global optimality.

Description: For a given thermodynamic system, and a given choice of coarse-grained state variables, the knowledge of a force-flux constitutive law is the basis for any nonequilibrium modeling. In the first paper of this series we established how, by a generalization of the classical fluctuation-dissipation theorem (FDT), the structure of a constitutive law is directly related to the distribution of the fluctuations of the state variables. When these fluctuations can be expressed in terms of diffusion processes, one may use Green–Kubo-type coarse-graining schemes to find the constitutive laws. In this paper we propose a coarse-graining method that is valid when the fluctuations are described by means of general Markov processes, which include diffusions as a special case. We prove the success of the method by numerically computing the constitutive law for a simple chemical reaction A⇄B. Furthermore, we show that, for such a system, one cannot find a consistent constitutive law by any Green–Kubo-like scheme.

Description: Understanding the fluctuations by which phenomenological evolution equations with thermodynamic structure can be enhanced is the key to a general framework of nonequilibrium statistical mechanics. These fluctuations provide an idealized representation of microscopic details. We consider fluctuation-enhanced equations associated with Markov processes and elaborate the general recipes for evaluating dynamic material properties, which characterize force-flux constitutive laws, by statistical mechanics. Markov processes with continuous trajectories are conveniently characterized by stochastic differential equations and lead to Green–Kubo-type formulas for dynamic material properties. Markov processes with discontinuous jumps include transitions over energy barriers with the rates calculated by Kramers. We describe a unified approach to Markovian fluctuations and demonstrate how the appropriate type of fluctuations (continuous versus discontinuous) is reflected in the mathematical structure of the phenomenological equations.

Description: Generalized self-concordance is a key property present in the objective function of many important learning problems. We establish the convergence rate of a simple Frank-Wolfe variant that uses the open-loop step size strategy 𝛾𝑡 = 2/(𝑡 + 2), obtaining a O (1/𝑡) convergence rate for this class of functions in terms of primal gap and Frank-Wolfe gap, where 𝑡 is the iteration count. This avoids the use of second-order information or the need to estimate local smoothness parameters of previous work. We also show improved convergence rates for various common cases, e.g., when the feasible region under consideration is uniformly convex or polyhedral.

Description: This is a list of codes generated from ancient egyptian texts. The codes are used for a correspondence analysis (CA). Codes and CA software are available from the linked webpage.

Description: THIS MODEL IS FOR NON-COMMERCIAL RESEARCH PURPOSES. ONLY MEMBERS OF UNIVERSITIES OR NON-COMMERCIAL RESEARCH INSTITUTES ARE ELIGIBLE TO APPLY. 1. Download, fill, and sign the form available from: https://media.githubusercontent.com/media/mgrewe/ovmf/main/data/fexmm_license_agreement.pdf 2. Send the signed form to: fexmm@zib.de NOTE: Use an official email address of your institution for the request.

Description: In this paper, we explore the relationship patterns between Ancient Egyptian texts of the corpus ``Synodal decrees'', which are originating between 243 and 185 BCE, during the Ptolemaic period. Particularly, we are interested in analyzing the grammatical features of the different texts. Conventional data analysis methods such as correspondence Analysis are very useful to explore the patterns of statistical interdependence between categories of variables. However, it is based on a PCA-like dimension-reduction method and turned out to be unsuitable for our dataset due to the high dimensionality of our data representations. Additionally, the similarity between pairs of texts and pairs of grammatical features is observed through the distance between their representation, but the degree of association between a particular grammatical feature and a text is not. Here, we applied a qualitative Euclidean embedding method that provides a new Euclidean representation of the categories of variables. This new representation of the categories is constructed in such a way that all the patterns of statistical interdependence, similarity, and association, are seen through the Euclidean distance between them. Nevertheless, the PCA-like dimension-reduction method also performed poorly on our new representation. Therefore, we obtained a two-dimensional visualization using non-linear methods such UMAP or t-SNE. Although these dimension-reduction methods reduced the interpretability of interpoint distances, we were still able to identify important similarity patterns between the Synodal text as well as their association patterns with the grammatical features.

Description: Single-cell RNA sequencing (scRNA-seq) has become ubiquitous in biology. Recently, there has been a push for using scRNA-seq snapshot data to infer the underlying gene regulatory networks (GRNs) steering cellular function. To date, this aspiration remains unrealized due to technical and computational challenges. In this work we focus on the latter, which is under-represented in the literature. We took a systemic approach by subdividing the GRN inference into three fundamental components: data pre-processing, feature extraction, and inference. We observed that the regulatory signature is captured in the statistical moments of scRNA-seq data and requires computationally intensive minimization solvers to extract it. Furthermore, current data pre-processing might not conserve these statistical moments. Although our moment-based approach is a didactic tool for understanding the different compartments of GRN inference, this line of thinking—finding computationally feasible multi-dimensional statistics of data—is imperative for designing GRN inference methods.

Description: This paper revolves around a subtle distinction between two concepts: passing to the limit in a family of gradient systems, on one hand, and deriving effective kinetic relations on the other. The two concepts are strongly related, and in many examples they even appear to be the same. Our main contributions are to show that they are different, to show that well-known techniques developed for the former may give incorrect results for the latter, and to introduce new tools to remedy this. The approach is based on the Energy-Dissipation Principle that provides a variational formulation to gradient-flow equations that allows one to apply techniques from Γ-convergence of functional on states and functionals on trajectories.

Description: Near-optimality robustness extends multilevel optimization with a limited deviation of a lower level from its optimal solution, anticipated by higher levels. We analyze the complexity of near-optimal robust multilevel problems, where near-optimal robustness is modelled through additional adversarial decision-makers. Near-optimal robust versions of multilevel problems are shown to remain in the same complexity class as the problem without near-optimality robustness under general conditions.