2,320 research outputs found

    LIPIcs, Volume 251, ITCS 2023, Complete Volume

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    LIPIcs, Volume 251, ITCS 2023, Complete Volum

    Data-assisted modeling of complex chemical and biological systems

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    Complex systems are abundant in chemistry and biology; they can be multiscale, possibly high-dimensional or stochastic, with nonlinear dynamics and interacting components. It is often nontrivial (and sometimes impossible), to determine and study the macroscopic quantities of interest and the equations they obey. One can only (judiciously or randomly) probe the system, gather observations and study trends. In this thesis, Machine Learning is used as a complement to traditional modeling and numerical methods to enable data-assisted (or data-driven) dynamical systems. As case studies, three complex systems are sourced from diverse fields: The first one is a high-dimensional computational neuroscience model of the Suprachiasmatic Nucleus of the human brain, where bifurcation analysis is performed by simply probing the system. Then, manifold learning is employed to discover a latent space of neuronal heterogeneity. Second, Machine Learning surrogate models are used to optimize dynamically operated catalytic reactors. An algorithmic pipeline is presented through which it is possible to program catalysts with active learning. Third, Machine Learning is employed to extract laws of Partial Differential Equations describing bacterial Chemotaxis. It is demonstrated how Machine Learning manages to capture the rules of bacterial motility in the macroscopic level, starting from diverse data sources (including real-world experimental data). More importantly, a framework is constructed though which already existing, partial knowledge of the system can be exploited. These applications showcase how Machine Learning can be used synergistically with traditional simulations in different scenarios: (i) Equations are available but the overall system is so high-dimensional that efficiency and explainability suffer, (ii) Equations are available but lead to highly nonlinear black-box responses, (iii) Only data are available (of varying source and quality) and equations need to be discovered. For such data-assisted dynamical systems, we can perform fundamental tasks, such as integration, steady-state location, continuation and optimization. This work aims to unify traditional scientific computing and Machine Learning, in an efficient, data-economical, generalizable way, where both the physical system and the algorithm matter

    Proceedings of SIRM 2023 - The 15th European Conference on Rotordynamics

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    It was our great honor and pleasure to host the SIRM Conference after 2003 and 2011 for the third time in Darmstadt. Rotordynamics covers a huge variety of different applications and challenges which are all in the scope of this conference. The conference was opened with a keynote lecture given by Rainer Nordmann, one of the three founders of SIRM “Schwingungen in rotierenden Maschinen”. In total 53 papers passed our strict review process and were presented. This impressively shows that rotordynamics is relevant as ever. These contributions cover a very wide spectrum of session topics: fluid bearings and seals; air foil bearings; magnetic bearings; rotor blade interaction; rotor fluid interactions; unbalance and balancing; vibrations in turbomachines; vibration control; instability; electrical machines; monitoring, identification and diagnosis; advanced numerical tools and nonlinearities as well as general rotordynamics. The international character of the conference has been significantly enhanced by the Scientific Board since the 14th SIRM resulting on one hand in an expanded Scientific Committee which meanwhile consists of 31 members from 13 different European countries and on the other hand in the new name “European Conference on Rotordynamics”. This new international profile has also been emphasized by participants of the 15th SIRM coming from 17 different countries out of three continents. We experienced a vital discussion and dialogue between industry and academia at the conference where roughly one third of the papers were presented by industry and two thirds by academia being an excellent basis to follow a bidirectional transfer what we call xchange at Technical University of Darmstadt. At this point we also want to give our special thanks to the eleven industry sponsors for their great support of the conference. On behalf of the Darmstadt Local Committee I welcome you to read the papers of the 15th SIRM giving you further insight into the topics and presentations

    Subgroup discovery for structured target concepts

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    The main object of study in this thesis is subgroup discovery, a theoretical framework for finding subgroups in data—i.e., named sub-populations— whose behaviour with respect to a specified target concept is exceptional when compared to the rest of the dataset. This is a powerful tool that conveys crucial information to a human audience, but despite past advances has been limited to simple target concepts. In this work we propose algorithms that bring this framework to novel application domains. We introduce the concept of representative subgroups, which we use not only to ensure the fairness of a sub-population with regard to a sensitive trait, such as race or gender, but also to go beyond known trends in the data. For entities with additional relational information that can be encoded as a graph, we introduce a novel measure of robust connectedness which improves on established alternative measures of density; we then provide a method that uses this measure to discover which named sub-populations are more well-connected. Our contributions within subgroup discovery crescent with the introduction of kernelised subgroup discovery: a novel framework that enables the discovery of subgroups on i.i.d. target concepts with virtually any kind of structure. Importantly, our framework additionally provides a concrete and efficient tool that works out-of-the-box without any modification, apart from specifying the Gramian of a positive definite kernel. To use within kernelised subgroup discovery, but also on any other kind of kernel method, we additionally introduce a novel random walk graph kernel. Our kernel allows the fine tuning of the alignment between the vertices of the two compared graphs, during the count of the random walks, while we also propose meaningful structure-aware vertex labels to utilise this new capability. With these contributions we thoroughly extend the applicability of subgroup discovery and ultimately re-define it as a kernel method.Der Hauptgegenstand dieser Arbeit ist die Subgruppenentdeckung (Subgroup Discovery), ein theoretischer Rahmen für das Auffinden von Subgruppen in Daten—d. h. benannte Teilpopulationen—deren Verhalten in Bezug auf ein bestimmtes Targetkonzept im Vergleich zum Rest des Datensatzes außergewöhnlich ist. Es handelt sich hierbei um ein leistungsfähiges Instrument, das einem menschlichen Publikum wichtige Informationen vermittelt. Allerdings ist es trotz bisherigen Fortschritte auf einfache Targetkonzepte beschränkt. In dieser Arbeit schlagen wir Algorithmen vor, die diesen Rahmen auf neuartige Anwendungsbereiche übertragen. Wir führen das Konzept der repräsentativen Untergruppen ein, mit dem wir nicht nur die Fairness einer Teilpopulation in Bezug auf ein sensibles Merkmal wie Rasse oder Geschlecht sicherstellen, sondern auch über bekannte Trends in den Daten hinausgehen können. Für Entitäten mit zusätzlicher relationalen Information, die als Graph kodiert werden kann, führen wir ein neuartiges Maß für robuste Verbundenheit ein, das die etablierten alternativen Dichtemaße verbessert; anschließend stellen wir eine Methode bereit, die dieses Maß verwendet, um herauszufinden, welche benannte Teilpopulationen besser verbunden sind. Unsere Beiträge in diesem Rahmen gipfeln in der Einführung der kernelisierten Subgruppenentdeckung: ein neuartiger Rahmen, der die Entdeckung von Subgruppen für u.i.v. Targetkonzepten mit praktisch jeder Art von Struktur ermöglicht. Wichtigerweise, unser Rahmen bereitstellt zusätzlich ein konkretes und effizientes Werkzeug, das ohne jegliche Modifikation funktioniert, abgesehen von der Angabe des Gramian eines positiv definitiven Kernels. Für den Einsatz innerhalb der kernelisierten Subgruppentdeckung, aber auch für jede andere Art von Kernel-Methode, führen wir zusätzlich einen neuartigen Random-Walk-Graph-Kernel ein. Unser Kernel ermöglicht die Feinabstimmung der Ausrichtung zwischen den Eckpunkten der beiden unter-Vergleich-gestelltenen Graphen während der Zählung der Random Walks, während wir auch sinnvolle strukturbewusste Vertex-Labels vorschlagen, um diese neue Fähigkeit zu nutzen. Mit diesen Beiträgen erweitern wir die Anwendbarkeit der Subgruppentdeckung gründlich und definieren wir sie im Endeffekt als Kernel-Methode neu

    Advances and Applications of DSmT for Information Fusion. Collected Works, Volume 5

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    This fifth volume on Advances and Applications of DSmT for Information Fusion collects theoretical and applied contributions of researchers working in different fields of applications and in mathematics, and is available in open-access. The collected contributions of this volume have either been published or presented after disseminating the fourth volume in 2015 in international conferences, seminars, workshops and journals, or they are new. The contributions of each part of this volume are chronologically ordered. First Part of this book presents some theoretical advances on DSmT, dealing mainly with modified Proportional Conflict Redistribution Rules (PCR) of combination with degree of intersection, coarsening techniques, interval calculus for PCR thanks to set inversion via interval analysis (SIVIA), rough set classifiers, canonical decomposition of dichotomous belief functions, fast PCR fusion, fast inter-criteria analysis with PCR, and improved PCR5 and PCR6 rules preserving the (quasi-)neutrality of (quasi-)vacuous belief assignment in the fusion of sources of evidence with their Matlab codes. Because more applications of DSmT have emerged in the past years since the apparition of the fourth book of DSmT in 2015, the second part of this volume is about selected applications of DSmT mainly in building change detection, object recognition, quality of data association in tracking, perception in robotics, risk assessment for torrent protection and multi-criteria decision-making, multi-modal image fusion, coarsening techniques, recommender system, levee characterization and assessment, human heading perception, trust assessment, robotics, biometrics, failure detection, GPS systems, inter-criteria analysis, group decision, human activity recognition, storm prediction, data association for autonomous vehicles, identification of maritime vessels, fusion of support vector machines (SVM), Silx-Furtif RUST code library for information fusion including PCR rules, and network for ship classification. Finally, the third part presents interesting contributions related to belief functions in general published or presented along the years since 2015. These contributions are related with decision-making under uncertainty, belief approximations, probability transformations, new distances between belief functions, non-classical multi-criteria decision-making problems with belief functions, generalization of Bayes theorem, image processing, data association, entropy and cross-entropy measures, fuzzy evidence numbers, negator of belief mass, human activity recognition, information fusion for breast cancer therapy, imbalanced data classification, and hybrid techniques mixing deep learning with belief functions as well

    Distributed energy efficient channel allocation in underlay multicast D2D communications

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    In this paper, we address the optimization of the energy efficiency of underlay multicast device-to-device (D2MD) communications on cellular networks. In particular, we maximize the energy efficiency of both the global network and the individual users considering various fairness factors such as maximum power and minimum rate constraints. For this, we employ a canonical mixed-integer non-linear formulation of the joint power control and resource allocation problem. To cope with its NP-hard nature, we propose a two-stage semi-distributed solution. In the first stage, we find a stable, yet sub-optimal, channel allocation for D2MD groups using a cooperative coalitional game framework that allows co-channel transmission over a set of shared resource blocks and/or transmission over several different channels per D2MD group. In the second stage, a central entity determines the optimal transmission power for each user in the system via fractional programming. We performed extensive simulations to analyze the resulting energy efficiency and attainable transmission rates. The results show that the performance of our semi-distributed approach is very close to that obtained with a pure optimal centralized one.Ministerio de Ciencia, Innovación y Universidades | Ref. GO2EDGERED2018-102563-TAgencia Estatal de Investigación | Ref. TEC2017-85587-RAgencia Estatal de Investigación | Ref. RED2018-102563-

    Multi-objective resource optimization in space-aerial-ground-sea integrated networks

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    Space-air-ground-sea integrated (SAGSI) networks are envisioned to connect satellite, aerial, ground, and sea networks to provide connectivity everywhere and all the time in sixth-generation (6G) networks. However, the success of SAGSI networks is constrained by several challenges including resource optimization when the users have diverse requirements and applications. We present a comprehensive review of SAGSI networks from a resource optimization perspective. We discuss use case scenarios and possible applications of SAGSI networks. The resource optimization discussion considers the challenges associated with SAGSI networks. In our review, we categorized resource optimization techniques based on throughput and capacity maximization, delay minimization, energy consumption, task offloading, task scheduling, resource allocation or utilization, network operation cost, outage probability, and the average age of information, joint optimization (data rate difference, storage or caching, CPU cycle frequency), the overall performance of network and performance degradation, software-defined networking, and intelligent surveillance and relay communication. We then formulate a mathematical framework for maximizing energy efficiency, resource utilization, and user association. We optimize user association while satisfying the constraints of transmit power, data rate, and user association with priority. The binary decision variable is used to associate users with system resources. Since the decision variable is binary and constraints are linear, the formulated problem is a binary linear programming problem. Based on our formulated framework, we simulate and analyze the performance of three different algorithms (branch and bound algorithm, interior point method, and barrier simplex algorithm) and compare the results. Simulation results show that the branch and bound algorithm shows the best results, so this is our benchmark algorithm. The complexity of branch and bound increases exponentially as the number of users and stations increases in the SAGSI network. We got comparable results for the interior point method and barrier simplex algorithm to the benchmark algorithm with low complexity. Finally, we discuss future research directions and challenges of resource optimization in SAGSI networks

    Development of spectroscopic assays for rapid monitoring of estrogen biodegradation

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    Estrogen hormones are well-established environmental micropollutants which have been linked to endocrine disruption in aquatic organisms in wastewater discharge sites. Biological degradation is the primary wastewater treatment mechanism for estrogen removal. However, treatment efficacy is highly variable and difficult to engineer due to the “black box” nature of biological treatment. Microbial strain selection is a critical impediment towards engineering estrogen biodegradation, since isolating endogenous strains with specific metabolic traits requires lengthy enrichment cultures and is limited to culturable organisms. Furthermore, the highly sensitive and selective chemical trace analysis techniques used to measure estrogen removal are relatively expensive and inefficient. In this thesis, we developed rapid, high-throughput spectroscopic methods designed to monitor estrogen biodegradation. The spectroscopic methods include a fluorometric assay based on the uptake of a fluorescently-labelled estrogen and a colorimetric biosensor using gold nanoparticles (AuNPs) and an aptamer bioreceptor. A synthetic microbial community comprised of characterised estrogen-degrading reference strains was used to evaluate the fitness for purpose of the developed methods. A trace analysis method using conventional chromatography was developed to validate the use of the fluorescent probes with the synthetic microbial community. The biochemical fate and distribution of the BODIPY-estrogen in the estrogen-degrading bacteria – specifically, the biotransformation of BODIPY-estradiol to BODIPY-estrone by Caenibius tardaugens – was used to inform the design of the fluorometric assay. The fluorometric assay utilises a cell impermeable halide quencher to suppress the extracellular fluorescence, and thus, the obtained fluorescence response was attributed to the selective internalisation of BODIPY-estrogen by C. tardaugens. While the fluorometric assay was developed to screen for estrogen-degrading bacteria, the colorimetric aptasensor, which was adapted from published AuNP biosensors and aptamers for this application, was developed to quantify 17β-estradiol (E2) in buffered culture media. The developed aptasensor was evaluated against industry guidelines for ligand-binding assays. While the analytical performance of the aptasensor satisfied the majority of the guidelines’ acceptance criteria, the method suffered from biological interferences by the estrogen-degrading bacteria. The work in this thesis contributes towards expanding the available bioanalytical methods in environmental biotechnology
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