Coordinated Projects

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[PUBDB-2024-01823] Dissertation / PhD Thesis
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Towards a fault detection infrastructure for the European XFEL
Hamburg : TUHH Universitätsbibliothek () [10.15480/882.9087] = Dissertation, Hamburg University of Technology, 2023  GO
This thesis aims to analyze techniques for improving the fault detection capabilities of large cyber-physical systems. The Low-Level Radio Frequency (LLRF) control system of the European X-ray Free Electron Laser (XFEL) is the main target system. [...]
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[PUBDB-2024-01661] Journal Article
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SiteMine: Large‐scale Binding Site Similarity Searching in Protein Structure Databases
Archiv der Pharmazie 357(5), 2300661 () [10.1002/ardp.202300661]  GO
Drug discovery and design challenges, such as drug repurposing, analyzing protein–ligand and protein–protein complexes, ligand promiscuity studies, or function prediction, can be addressed by protein binding site similarity analysis. Although numerous tools exist, they all have individual strengths and drawbacks with regard to run time, provision of structure superpositions, and applicability to diverse application domains. [...]
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OpenAccess [PUBDB-2024-01546] Conference Presentation

openCost : Ein Metadatenschema zum standardisierten und automatischen Austausch von Kostendaten
DFG Austauschforum "Open Access Publikationskosten", BerlinBerlin, Germany, 26 Sep 2023 - 26 Sep 20232023-09-262023-09-26 [10.3204/PUBDB-2024-01546]  GO

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OpenAccess [PUBDB-2024-01543] Conference Presentation

Strategie zur Erfassung der „Total Cost of Publishing“
8. Bibliothekskongress, LeipzigLeipzig, Germany, 31 May 2022 - 2 Jun 20222022-05-312022-06-02 [10.3204/PUBDB-2024-01543]  GO
Das Hands-on Lab diente neben der Vorstellung des Projekts auch dem gemeinsamen Informations- und Ideenaustausch mit der Community. In fünf Kleingruppen bearbeiteten die Anwesenden folgende Fragestellungen und Themen [...]
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[PUBDB-2024-00025] Journal Article
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Optimal Dirichlet boundary control by Fourier neural operators applied to nonlinear optics
We present an approach for solving optimal boundary control problems of nonlinear optics by using deep learning. For computing high resolution approximations of the solution to the nonlinear wave model, we propose higher order space-time finite element methods in combination with collocation techniques. [...]

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arXiv [PUBDB-2023-07546] Preprint/Book
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Statistical guarantees for stochastic Metropolis-Hastings
A Metropolis-Hastings step is widely used for gradient-based Markov chain Monte Carlo methods in uncertainty quantification. By calculating acceptance probabilities on batches, a stochastic Metropolis-Hastings step saves computational costs, but reduces the effective sample size. [...]
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OpenAccess [PUBDB-2023-06102] Conference Presentation

Transparente Publikationskosten : Ein Metadatenschema zum Austausch von Kostendaten
Österreichischer Bibliothekskongress, InnsbruckInnsbruck, Austria, 2 May 2023 - 5 May 20232023-05-022023-05-05 [10.3204/PUBDB-2023-06102]  GO
Bei der Erfassung von Publikationen richtet sich der Blick bislang auf bibliographische, technische und organisatorische Metadaten. Diese werden von gängigen Datenbanken weitestgehend erfasst und zum Austausch stehen standardisierte Austauschformate zur Verfügung.Durch den Prozess der Open-Access-Transformation stellt sich zusätzlich die Frage, wie Kosten zukünftig sich auf Forschungseinrichtungen verteilen. [...]
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[PUBDB-2023-06057] Preprint
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Computing excited states of molecules using normalizing flows
arXiv () [10.48550/ARXIV.2308.16468]  GO
We present a new nonlinear variational framework for simultaneously computing ground and excited states of quantum systems. Our approach is based on approximating wavefunctions in the linear span of basis functions that are augmented and optimized \emph{via} composition with normalizing flows. [...]
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[PUBDB-2023-06055] Contribution to a conference proceedings/Contribution to a book
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Vecpar – A Framework for Portability and Parallelization
Computational Science – ICCS 2023 / Mikyška, Jiří (Editor) [] ; Cham : Springer Nature Switzerland, 2023, Chapter 18 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-031-35994-1=978-3-031-35995-8 ; doi:10.1007/978-3-031-35995-8
Computational Science – ICCS 2023, 23rd International Conference, PraguePrague, Czech Republic, 3 Jul 2023 - 5 Jul 20232023-07-032023-07-05
Cham : Springer Nature Switzerland, Lecture Notes in Computer Science 14073, 253 - 267 () [10.1007/978-3-031-35995-8_18]  GO
Complex particle reconstruction software used by High Energy Physics experiments already pushes the edges of computing resources with demanding requirements for speed and memory throughput, but the future experiments pose an even greater challenge. Although many supercomputers have already reached petascale capacities using many-core architectures and accelerators, numerous scientific applications still need to be adapted to make use of these new resources. [...]

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