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Prof. Dr.
Wrobel, Stefan
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PublicationRobustness in Fatigue Strength Estimation( 20221202)Fatigue strength estimation is a costly manual material characterization process in which stateoftheart approaches follow a standardized experiment and analysis procedure. In this paper, we examine a modular, Machine Learningbased approach for fatigue strength estimation that is likely to reduce the number of experiments and, thus, the overall experimental costs. Despite its high potential, deployment of a new approach in a reallife lab requires more than the theoretical definition and simulation. Therefore, we study the robustness of the approach against misspecification of the prior and discretization of the specified loads. We identify its applicability and its advantageous behavior over the stateoftheart methods, potentially reducing the number of costly experiments.

PublicationA Fast Heuristic for Computing Geodesic Closures in Large Networks( 20221106)
;Seiffarth, FlorianMotivated by the increasing interest in applications of graph geodesic convexity in machine learning and data mining, we present a heuristic for approximating the geodesic convex hull of node sets in large networks. It generates a small set of (almost) maximal outerplanar spanning subgraphs for the input graph, computes the geodesic closure in each of these graphs, and regards a node as an element of the convex hull if it belongs to the closed sets for at least a user specified number of outerplanar graphs. Our heuristic algorithm runs in time linear in the number of edges of the input graph, i.e., it is faster with one order of magnitude than the standard algorithm computing the closure exactly. Its performance is evaluated empirically by approximating convexity based coreperiphery decomposition of networks. Our experimental results with large realworld networks show that for most networks, the proposed heuristic was able to produce close approximations significantly faster than the standard algorithm computing the exact convex hulls. For example, while our algorithm calculated an approximate coreperiphery decomposition in 5 h or less for networks with more than 20 million edges, the standard algorithm did not terminate within 50 days. 
PublicationWasserstein Dropout( 20220908)
;Sicking, Joachim ;Pintz, Maximilian AlexanderFischer, AsjaDespite of its importance for safe machine learning, uncertainty quantification for neural networks is far from being solved. Stateoftheart approaches to estimate neural uncertainties are often hybrid, combining parametric models with explicit or implicit (dropoutbased) ensembling. We take another pathway and propose a novel approach to uncertainty quantification for regression tasks, Wasserstein dropout, that is purely nonparametric. Technically, it captures aleatoric uncertainty by means of dropoutbased subnetwork distributions. This is accomplished by a new objective which minimizes the Wasserstein distance between the label distribution and the model distribution. An extensive empirical analysis shows that Wasserstein dropout outperforms stateoftheart methods, on vanilla test data as well as under distributional shift in terms of producing more accurate and stable uncertainty estimates. 
PublicationData Ecosystems: A New Dimension of Value Creation Using AI and Machine Learning( 20220722)Machine learning and artificial intelligence have become crucial factors for the competitiveness of individual companies and entire economies. Yet their successful deployment requires access to a large volume of training data often not even available to the largest corporations. The rise of trustworthy federated digital ecosystems will significantly improve data availability for all participants and thus will allow a quantum leap for the widespread adoption of artificial intelligence at all scales of companies and in all sectors of the economy. In this chapter, we will explain how AI systems are built with data science and machine learning principles and describe how this leads to AI platforms. We will detail the principles of distributed learning which represents a perfect match with the principles of distributed data ecosystems and discuss how trust, as a central value proposition of modern ecosystems, carries over to creating trustworthy AI systems.

PublicationA generalized WeisfeilerLehman graph kernel( 20220427)
;Schulz, Till Hendrik ;Welke, PascalAfter more than one decade, WeisfeilerLehman graph kernels are still among the most prevalent graph kernels due to their remarkable predictive performance and time complexity. They are based on a fast iterative partitioning of vertices, originally designed for deciding graph isomorphism with onesided error. The WeisfeilerLehman graph kernels retain this idea and compare such labels with respect to equality. This binary valued comparison is, however, arguably too rigid for defining suitable graph kernels for certain graph classes. To overcome this limitation, we propose a generalization of WeisfeilerLehman graph kernels which takes into account a more natural and finer grade of similarity between WeisfeilerLehman labels than equality. We show that the proposed similarity can be calculated efficiently by means of the Wasserstein distance between certain vectors representing WeisfeilerLehman labels. This and other facts give rise to the natural choice of partitioning the vertices with the Wasserstein kmeans algorithm. We empirically demonstrate on the WeisfeilerLehman subtree kernel, which is one of the most prominent WeisfeilerLehman graph kernels, that our generalization significantly outperforms this and other stateoftheart graph kernels in terms of predictive performance on datasets which contain structurally more complex graphs beyond the typically considered molecular graphs. 
PublicationVisual Analytics for HumanCentered Machine Learning( 20220125)
;Andrienko, Natalia ;Andrienko, Gennady ;Adilova, LinaraWe introduce a new research area in visual analytics (VA) aiming to bridge existing gaps between methods of interactive machine learning (ML) and eXplainable Artificial Intelligence (XAI), on one side, and human minds, on the other side. The gaps are, first, a conceptual mismatch between ML/XAI outputs and human mental models and ways of reasoning, and second, a mismatch between the information quantity and level of detail and human capabilities to perceive and understand. A grand challenge is to adapt ML and XAI to human goals, concepts, values, and ways of thinking. Complementing the current efforts in XAI towards solving this challenge, VA can contribute by exploiting the potential of visualization as an effective way of communicating information to humans and a strong trigger of human abstractive perception and thinking. We propose a crossdisciplinary research framework and formulate research directions for VA. 
PublicationDecision Snippet Features( 20210505)
;Welke, Pascal ;Alkhoury, FouadDecision trees excel at interpretability of their prediction results. To achieve required prediction accuracies, however, often large ensembles of decision trees random forests are considered, reducing interpretability due to large size. Additionally, their size slows down inference on modern hardware and restricts their applicability in lowmemory embedded devices. We introduce Decision Snippet Features, which are obtained from small subtrees that appear frequently in trained random forests. We subsequently show that linear models on top of these features achieve comparable and sometimes even better predictive performance than the original random forest, while reducing the model size by up to two orders of magnitude. 
PublicationA theoretical model for pattern discovery in visual analytics(Elsevier B.V., 20210121)
;Andrienko, Natalia ;Andrienko, Gennady ;Miksch, Silvia ;Schumann, HeidrunThe word 'pattern' frequently appears in the visualisation and visual analytics literature, but what do we mean when we talk about patterns? We propose a practicable definition of the concept of a pattern in a data distribution as a combination of multiple interrelated elements of two or more data components that can be represented and treated as a unified whole. Our theoretical model describes how patterns are made by relationships existing between data elements. Knowing the types of these relationships, it is possible to predict what kinds of patterns may exist. We demonstrate how our model underpins and refines the established fundamental principles of visualisation. The model also suggests a range of interactive analytical operations that can support visual analytics workflows where patterns, once discovered, are explicitly involved in further data analysis. 
PublicationConstructing Spaces and Times for Tactical Analysis in Football( 2021)
;Andrienko, Gennady ;Andrienko, Natalia ;Anzer, Gabriel ;Bauer, Pascal ;Budziak, Guido ;Weber, HendrikA possible objective in analyzing trajectories of multiple simultaneously moving objects, such as football players during a game, is to extract and understand the general patterns of coordinated movement in different classes of situations as they develop. For achieving this objective, we propose an approach that includes a combination of query techniques for flexible selection of episodes of situation development, a method for dynamic aggregation of data from selected groups of episodes, and a data structure for representing the aggregates that enables their exploration and use in further analysis. The aggregation, which is meant to abstract general movement patterns, involves construction of new timehomomorphic reference systems owing to iterative application of aggregation operators to a sequence of data selections. As similar patterns may occur at different spatial locations, we also propose constructing new spatial reference systems for aligning and matching movements irrespective of their absolute locations. The approach was tested in application to tracking data from two Bundesliga games of the 2018/2019 season. It enabled detection of interesting and meaningful general patterns of team behaviors in three classes of situations defined by football experts. The experts found the approach and the underlying concepts worth implementing in tools for football analysts. 
PublicationMaximum Margin Separations in Finite Closure Systems( 2021)
;Seiffahrt, FlorianMonotone linkage functions provide a measure for proximities between elements and subsets of a ground set. Combining this notion with Vapniks idea of support vector machines, we extend the concepts of maximal closed set and halfspace separation in finite closure systems to those with maximum margin. In particular, we define the notion of margin for finite closure systems by means of monotone linkage functions and give a greedy algorithm computing a maximum margin closed set separation for two sets efficiently. The output closed sets are maximum margin halfspaces, i.e., form a partitioning of the ground set if the closure system is Kakutani. We have empirically evaluated our approach on different synthetic datasets. In addition to binary classification of finite subsets of the Euclidean space, we considered also the problem of vertex classification in graphs. Our experimental results provide clear evidence that maximal closed set separation with maximum margin results in a much better predictive performance than that with arbitrary maximal closed sets.
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