Bayesian inference for structured additive regression models for large-scale problems with applications to medical imaging

In der angewandten Statistik können Regressionsmodelle mit hochdimensionalen Koeffizienten auftreten, die sich nicht mit gewöhnlichen Computersystemen schätzen lassen. Dies betrifft unter anderem die Analyse digitaler Bilder unter Berücksichtigung räumlich-zeitlicher Abhängigkeiten, wie sie innerhalb der medizinisch-biologischen Forschung häufig vorkommen. In der vorliegenden Arbeit wird ein Verfahren formuliert, das in der Lage ist, Regressionsmodelle mit hochdimensionalen Koeffizienten und nicht-normalverteilten Zielgrößen unter moderaten Anforderungen an die benötigte Hardware zu schätzen. Hierzu wird zunächst im Rahmen strukturiert additiver Regressionsmodelle aufgezeigt, worin die Limitationen aktueller Inferenzansätze bei der Anwendung auf hochdimensionale Problemstellungen liegen, sowie Möglichkeiten diskutiert, diese zu umgehen. Darauf basierend wird ein Algorithmus formuliert, dessen Stärken und Schwächen anhand von Simulationsstudien analysiert werden. Darüber hinaus findet das Verfahren Anwendung in drei verschiedenen Bereichen der medizinisch-biologischen Bildgebung und zeigt dadurch, dass es ein vielversprechender Kandidat für die Beantwortung hochdimensionaler Fragestellungen ist.In applied statistics regression models with high-dimensional coefficients can occur which cannot be estimated using ordinary computers. Amongst others, this applies to the analysis of digital images taking spatio-temporal dependencies into account as they commonly occur within bio-medical research. In this thesis a procedure is formulated which allows to fit regression models with high-dimensional coefficients and non-normal response values requiring only moderate computational equipment. To this end, limitations of different inference strategies for structured additive regression models are demonstrated when applied to high-dimensional problems and possible solutions are discussed. Based thereon an algorithm is formulated whose strengths and weaknesses are subsequently analyzed using simulation studies. Furthermore, the procedure is applied to three different fields of bio-medical imaging from which can be concluded that the algorithm is a promising candidate for answering high-dimensional problems

Bayesian inference for structured additive regression models for large-scale problems with applications to medical imaging

In der angewandten Statistik können Regressionsmodelle mit hochdimensionalen Koeffizienten auftreten, die sich nicht mit gewöhnlichen Computersystemen schätzen lassen. Dies betrifft unter anderem die Analyse digitaler Bilder unter Berücksichtigung räumlich-zeitlicher Abhängigkeiten, wie sie innerhalb der medizinisch-biologischen Forschung häufig vorkommen. In der vorliegenden Arbeit wird ein Verfahren formuliert, das in der Lage ist, Regressionsmodelle mit hochdimensionalen Koeffizienten und nicht-normalverteilten Zielgrößen unter moderaten Anforderungen an die benötigte Hardware zu schätzen. Hierzu wird zunächst im Rahmen strukturiert additiver Regressionsmodelle aufgezeigt, worin die Limitationen aktueller Inferenzansätze bei der Anwendung auf hochdimensionale Problemstellungen liegen, sowie Möglichkeiten diskutiert, diese zu umgehen. Darauf basierend wird ein Algorithmus formuliert, dessen Stärken und Schwächen anhand von Simulationsstudien analysiert werden. Darüber hinaus findet das Verfahren Anwendung in drei verschiedenen Bereichen der medizinisch-biologischen Bildgebung und zeigt dadurch, dass es ein vielversprechender Kandidat für die Beantwortung hochdimensionaler Fragestellungen ist.In applied statistics regression models with high-dimensional coefficients can occur which cannot be estimated using ordinary computers. Amongst others, this applies to the analysis of digital images taking spatio-temporal dependencies into account as they commonly occur within bio-medical research. In this thesis a procedure is formulated which allows to fit regression models with high-dimensional coefficients and non-normal response values requiring only moderate computational equipment. To this end, limitations of different inference strategies for structured additive regression models are demonstrated when applied to high-dimensional problems and possible solutions are discussed. Based thereon an algorithm is formulated whose strengths and weaknesses are subsequently analyzed using simulation studies. Furthermore, the procedure is applied to three different fields of bio-medical imaging from which can be concluded that the algorithm is a promising candidate for answering high-dimensional problems

Finding Structure with Randomness: Probabilistic Algorithms for Constructing Approximate Matrix Decompositions

Low-rank matrix approximations, such as the truncated singular value decomposition and the rank-revealing QR decomposition, play a central role in data analysis and scientific computing. This work surveys and extends recent research which demonstrates that randomization offers a powerful tool for performing low-rank matrix approximation. These techniques exploit modern computational architectures more fully than classical methods and open the possibility of dealing with truly massive data sets. This paper presents a modular framework for constructing randomized algorithms that compute partial matrix decompositions. These methods use random sampling to identify a subspace that captures most of the action of a matrix. The input matrix is then compressed—either explicitly or implicitly—to this subspace, and the reduced matrix is manipulated deterministically to obtain the desired low-rank factorization. In many cases, this approach beats its classical competitors in terms of accuracy, robustness, and/or speed. These claims are supported by extensive numerical experiments and a detailed error analysis. The specific benefits of randomized techniques depend on the computational environment. Consider the model problem of finding the k dominant components of the singular value decomposition of an m × n matrix. (i) For a dense input matrix, randomized algorithms require O(mn log(k)) floating-point operations (flops) in contrast to O(mnk) for classical algorithms. (ii) For a sparse input matrix, the flop count matches classical Krylov subspace methods, but the randomized approach is more robust and can easily be reorganized to exploit multiprocessor architectures. (iii) For a matrix that is too large to fit in fast memory, the randomized techniques require only a constant number of passes over the data, as opposed to O(k) passes for classical algorithms. In fact, it is sometimes possible to perform matrix approximation with a single pass over the data

Finding structure with randomness: Probabilistic algorithms for constructing approximate matrix decompositions

Low-rank matrix approximations, such as the truncated singular value decomposition and the rank-revealing QR decomposition, play a central role in data analysis and scientific computing. This work surveys and extends recent research which demonstrates that randomization offers a powerful tool for performing low-rank matrix approximation. These techniques exploit modern computational architectures more fully than classical methods and open the possibility of dealing with truly massive data sets. This paper presents a modular framework for constructing randomized algorithms that compute partial matrix decompositions. These methods use random sampling to identify a subspace that captures most of the action of a matrix. The input matrix is then compressed---either explicitly or implicitly---to this subspace, and the reduced matrix is manipulated deterministically to obtain the desired low-rank factorization. In many cases, this approach beats its classical competitors in terms of accuracy, speed, and robustness. These claims are supported by extensive numerical experiments and a detailed error analysis

Optimized auxiliary oscillators for the simulation of general open quantum systems

A method for the systematic construction of few-body damped harmonic oscillator networks accurately reproducing the effect of general bosonic environments in open quantum systems is presented. Under the sole assumptions of a Gaussian environment and regardless of the system coupled to it, an algorithm to determine the parameters of an equivalent set of interacting damped oscillators obeying a Markovian quantum master equation is introduced. By choosing a suitable coupling to the system and minimizing an appropriate distance between the two-time correlation function of this effective bath and that of the target environment, the error induced in the reduced dynamics of the system is brought under rigorous control. The interactions among the effective modes provide remarkable flexibility in replicating non-Markovian effects on the system even with a small number of oscillators, and the resulting Lindblad equation may therefore be integrated at a very reasonable computational cost using standard methods for Markovian problems, even in strongly non-perturbative coupling regimes and at arbitrary temperatures including zero. We apply the method to an exactly solvable problem in order to demonstrate its accuracy, and present a study based on current research in the context of coherent transport in biological aggregates as a more realistic example of its use; performance and versatility are highlighted, and theoretical and numerical advantages over existing methods, as well as possible future improvements, are discussed.Comment: 23 + 9 pages, 11 + 2 figures. No changes from previous version except publication info and updated author affiliation

Multiscale Methods for Random Composite Materials

Simulation of material behaviour is not only a vital tool in accelerating product development and increasing design efficiency but also in advancing our fundamental understanding of materials. While homogeneous, isotropic materials are often simple to simulate, advanced, anisotropic materials pose a more sizeable challenge. In simulating entire composite components such as a 25m aircraft wing made by stacking several 0.25mm thick plies, finite element models typically exceed millions or even a billion unknowns. This problem is exacerbated by the inclusion of sub-millimeter manufacturing defects for two reasons. Firstly, a finer resolution is required which makes the problem larger. Secondly, defects introduce randomness. Traditionally, this randomness or uncertainty has been quantified heuristically since commercial codes are largely unsuccessful in solving problems of this size. This thesis develops a rigorous uncertainty quantification (UQ) framework permitted by a state of the art finite element package \texttt{dune-composites}, also developed here, designed for but not limited to composite applications. A key feature of this open-source package is a robust, parallel and scalable preconditioner \texttt{GenEO}, that guarantees constant iteration counts independent of problem size. It boasts near perfect scaling properties in both, a strong and a weak sense on over $15,000$ cores. It is numerically verified by solving industrially motivated problems containing upwards of 200 million unknowns. Equipped with the capability of solving expensive models, a novel stochastic framework is developed to quantify variability in part performance arising from localized out-of-plane defects. Theoretical part strength is determined for independent samples drawn from a distribution inferred from B-scans of wrinkles. Supported by literature, the results indicate a strong dependence between maximum misalignment angle and strength knockdown based on which an engineering model is presented to allow rapid estimation of residual strength bypassing expensive simulations. The engineering model itself is built from a large set of simulations of residual strength, each of which is computed using the following two step approach. First, a novel parametric representation of wrinkles is developed where the spread of parameters defines the wrinkle distribution. Second, expensive forward models are only solved for independent wrinkles using \texttt{dune-composites}. Besides scalability the other key feature of \texttt{dune-composites}, the \texttt{GenEO} coarse space, doubles as an excellent multiscale basis which is exploited to build high quality reduced order models that are orders of magnitude smaller. This is important because it enables multiple coarse solves for the cost of one fine solve. In an MCMC framework, where many solves are wasted in arriving at the next independent sample, this is a sought after quality because it greatly increases effective sample size for a fixed computational budget thus providing a route to high-fidelity UQ. This thesis exploits both, new solvers and multiscale methods developed here to design an efficient Bayesian framework to carry out previously intractable (large scale) simulations calibrated by experimental data. These new capabilities provide the basis for future work on modelling random heterogeneous materials while also offering the scope for building virtual test programs including nonlinear analyses, all of which can be implemented within a probabilistic setting

Meta-Modelling of Intensive Computational Models

Engineering process design for applications that use computationally intensive nonlinear dynamical systems can be expensive in time and resources. The presented work reviews the concept of a meta-model as a way to improve the efficiency of this process. The proposed meta-model will have a computational advantage in implementation over the computationally intensive model therefore reducing the time and resources required to design an engineering process. This work proposes to meta-model a computationally intensive nonlinear dynamical system using reduced-order linear parameter varying system modelling approach with local linear models in velocity based linearization form. The parameters of the linear time-varying meta-model are blended using Gaussian Processes regression models. The meta-model structure is transparent and relates directly to the dynamics of the computationally intensive model while the velocity-based local linear models faithfully reproduce the original system dynamics anywhere in the operating space of the system. The non-parametric blending of the meta-model local linear models by Gaussian Processes regression models is ideal to deal with data sparsity and will provide uncertainty information about the meta-model predictions. The proposed meta-model structure has been applied to second-order nonlinear dynamical systems, a small sized nonlinear transmission line model, medium sized fluid dynamics problem and the computationally intensive nonlinear transmission line model of order 5000

Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers