Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 12 of 12 for “"computational workflow"”.
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Quantum Chemistry Meets Machine Learning: Autonomous Computational Workflow for Chemical Discovery
… productivity forces for revolution is ongoing in computational sciences. Quantum chemistry software and modern computers have developed to a stage where virtual high throughput screening (VHTS), i.e., running thousands of calculations in parallel, becomes possible. This provides great …
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Algorithms And Tools For Computational Analysis Of Human Transcriptome Using Rna-Seq
… developed two novel algorithms and tools and a computational workflow to interrogate human transcriptomes between healthy and diseased conditions. The first is a read count-based Expectation-Maximization (EM) algorithm and tool, which is called RAEM. It estimates relative transcript isoform …
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The body parametric : abstraction of vocal and physical expression in performance
… outlines the design of a multi-layered computational workflow that uses machine learning for the analysis and recognition of expressive qualities of movement and voice. Third, it introduces a performance extension toolkit, the Expressive Performance Extension System, that integrates key …
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Dowel-laminated timber from waste lumber offcuts: Towards structural component circularity
… behavior and to evaluate the mechanical model. A computational workflow is introduced which employs algorithmic methods for inventory assignment and structural optimization to design slabs which meet deflection requirements under loading. These approaches are undertaken to evaluate whether DLT …
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Neural Operators for Learning Complex Nonlocal Mappings in Fluid Dynamics
… weak equilibrium assumption while maintaining computational efficiency. For accelerating RANS simulations, the challenges include leveraging existing simulation data to optimize the computational workflow while maintaining the method's adaptability to various computational settings. From a …
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Computational Frameworks to Interpret Genetic Abnormalities in Hematologic Malignancies
… the future of molecular testing and monitoring, computational methods to interpret results at single and longitudinal time points are highly in need. Thus, this thesis is devoted to mining clinically and scientifically meaningful information from NGS data in the context of hematologic …
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Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications
… Starting with FeCu-N-C, we developed a computational workflow integrating configuration generation, microkinetic modeling and mechanistic pathways to provide design principles for high performing DACs. We further extended our method to explore a larger chemical space that includes 186 …
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Translational regulation in aggressive B-cell lymphomas
… transparency and reproducibility of the computational workflow. Then, I provide an overview and benchmarking of current methods for identifying translationally regulated genes. Based on these I select a strategy to reveal that overexpression of two B-cell oncogenes, BCL6 or MYC, is …
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Unlocking Hierarchical Structural Semantics in Hathitrust Digital Library Historical Medical Book Indexes for Information Retrieval: Two Preliminary Investigations
… described and evaluated a novel clustering-based computational workflow designed to automatically recognize this lost hierarchical typographical layout, which is the key first step leading to future research possibilities in various contemporary information retrieval research areas related to …
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Developing predictive tools for solvent effects on thermodynamics and kinetics
… be used to compute solvation effects, but a high computational cost makes them unsuitable for large-scale applications. Furthermore, existing methods are largely limited to the predictions at room temperature. Data-driven approaches like group contribution and machine learning can provide fast …
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Computational analyses of small molecules activity from phenotypic screens
… screening datasets was investigated. A computational workflow is presented in Chapter 2, that allows to improve the coverage of mechanism of action hypotheses obtained by combining two conceptually different target prediction algorithms. These models rely on the principle that two …
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Computational investigation of molecular recognition in plant hormone signal transduction
… involved in plant signaling. In order to improve computational efficiency of unbiased molecular simulations of complex biomolecule dynamics such as protein-protein association, I have developed an adaptive sampling strategy that combines low-resolution experimental information with MD simulations. …