Scalar Material Reference Systems and Loop Quantum Gravity

In the past, the possibility to employ (scalar) material reference systems in order to describe classical and quantum gravity directly in terms of gauge invariant (Dirac) observables has been emphasised frequently. This idea has been picked up more recently in Loop Quantum Gravity (LQG) with the aim to perform a reduced phase space quantisation of the theory thus possibly avoiding problems with the (Dirac) operator constraint quantisation method for constrained system. In this work, we review the models that have been studied on the classical and/or the quantum level and parametrise the space of theories so far considered. We then describe the quantum theory of a model that, to the best of our knowledge, so far has only been considered classically. This model could arguably called the optimal one in this class of models considered as it displays the simplest possible true Hamiltonian while at the same time reducing all constraints of General Relativity.Comment: 28 pages, some references were correcte

Born--Oppenheimer decomposition for quantum fields on quantum spacetimes

Quantum Field Theory on Curved Spacetime (QFT on CS) is a well established theoretical framework which intuitively should be a an extremely effective description of the quantum nature of matter when propagating on a given background spacetime. If one wants to take care of backreaction effects, then a theory of quantum gravity is needed. It is now widely believed that such a theory should be formulated in a non-perturbative and therefore background independent fashion. Hence, it is a priori a puzzle how a background dependent QFT on CS should emerge as a semiclassical limit out of a background independent quantum gravity theory. In this article we point out that the Born-Oppenheimer decomposition (BOD) of the Hilbert space is ideally suited in order to establish such a link, provided that the Hilbert space representation of the gravitational field algebra satisfies an important condition. If the condition is satisfied, then the framework of QFT on CS can be, in a certain sense, embedded into a theory of quantum gravity. The unique representation of the holonomy-flux algebra underlying Loop Quantum Gravity (LQG) violates that condition. While it is conceivable that the condition on the representation can be relaxed, for convenience in this article we consider a new classical gravitational field algebra and a Hilbert space representation of its restriction to an algebraic graph for which the condition is satisfied. An important question that remains and for which we have only partial answers is how to construct eigenstates of the full gravity-matter Hamiltonian whose BOD is confined to a small neighbourhood of a physically interesting vacuum spacetime.Comment: 38 pages, 2 figure

The East-West Transport Corridor and the shuttle train 'VIKING'

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THERAPEUTIC DEVELOPMENT FOR CYSTIC FIBROSIS

This thesis considers the aspects of therapeutics development for Cystic Fibrosis (CF). The studies are directed at the development of a new therapeutic outcome measurement for evaluating the performance of CF medications. This imaging-based outcome measures the absorption of a small-molecular radiopharmaceutical, Diethylene triamine pentaacetic acid (DTPA) from the airways as a surrogate measure of liquid absorption. Airway liquid hyper-absorption is a key aspect of CF lung disease that would be expected to correct rapidly after administration of a successful therapy. In vivo pilot studies of this technique have been previously performed at our center [1]. Here we report the results of in vitro studies performed to better define the mechanism underpinning our method and define its utility and limitations

Fr\'echet ChemNet Distance: A metric for generative models for molecules in drug discovery

The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such generative models is notoriously difficult. Metrics that are typically used to assess the performance of such generative models are the percentage of chemically valid molecules or the similarity to real molecules in terms of particular descriptors, such as the partition coefficient (logP) or druglikeness. However, method comparison is difficult because of the inconsistent use of evaluation metrics, the necessity for multiple metrics, and the fact that some of these measures can easily be tricked by simple rule-based systems. We propose a novel distance measure between two sets of molecules, called Fr\'echet ChemNet distance (FCD), that can be used as an evaluation metric for generative models. The FCD is similar to a recently established performance metric for comparing image generation methods, the Fr\'echet Inception Distance (FID). Whereas the FID uses one of the hidden layers of InceptionNet, the FCD utilizes the penultimate layer of a deep neural network called ChemNet, which was trained to predict drug activities. Thus, the FCD metric takes into account chemically and biologically relevant information about molecules, and also measures the diversity of the set via the distribution of generated molecules. The FCD's advantage over previous metrics is that it can detect if generated molecules are a) diverse and have similar b) chemical and c) biological properties as real molecules. We further provide an easy-to-use implementation that only requires the SMILES representation of the generated molecules as input to calculate the FCD. Implementations are available at: https://www.github.com/bioinf-jku/FCDComment: Implementations are available at: https://www.github.com/bioinf-jku/FC