Implicit ODE solvers with good local error control for the transient analysis of Markov models

Obtaining the transient probability distribution vector of a continuous-time Markov chain (CTMC) using an implicit ordinary differential equation (ODE) solver tends to be advantageous in terms of run-time computational cost when the product of the maximum output rate of the CTMC and the largest time of interest is large. In this paper, we show that when applied to the transient analysis of CTMCs, many implicit ODE solvers are such that the linear systems involved in their steps can be solved by using iterative methods with strict control of the 1-norm of the error. This allows the development of implementations of those ODE solvers for the transient analysis of CTMCs that can be more efficient and more accurate than more standard implementations.Peer ReviewedPostprint (published version

Evaluation of the performance of inexact GMRES

AbstractThe inexact GMRES algorithm is a variant of the GMRES algorithm where matrix–vector products are performed inexactly, either out of necessity or deliberately, as part of a trading of accuracy for speed. Recent studies have shown that relaxing matrix–vector products in this way can be justified theoretically and experimentally. Research, so far, has focused on decreasing the workload per iteration without significantly affecting the accuracy. But relaxing the accuracy per iteration is liable to increase the number of iterations, thereby increasing the overall runtime, which could potentially end up being greater than that of the exact GMRES if there were not enough savings in the matrix–vector products. In this paper, we assess the benefit of the inexact approach in terms of actual CPU time derived from realistic problems, and we provide cases that provide instructive insights into results affected by the build-up of the inexactness. Such information is of vital importance to practitioners who need to decide whether switching their workflow to the inexact approach is worth the effort and the risk that might come with it. Our assessment is drawn from extensive numerical experiments that gauge the effectiveness of the inexact scheme and its suitability for use in addressing certain problems, depending on how much inexactness is allowed in the matrix–vector products

Novel Monte Carlo Methods for Large-Scale Linear Algebra Operations

Linear algebra operations play an important role in scientific computing and data analysis. With increasing data volume and complexity in the Big Data era, linear algebra operations are important tools to process massive datasets. On one hand, the advent of modern high-performance computing architectures with increasing computing power has greatly enhanced our capability to deal with a large volume of data. One the other hand, many classical, deterministic numerical linear algebra algorithms have difficulty to scale to handle large data sets. Monte Carlo methods, which are based on statistical sampling, exhibit many attractive properties in dealing with large volume of datasets, including fast approximated results, memory efficiency, reduced data accesses, natural parallelism, and inherent fault tolerance. In this dissertation, we present new Monte Carlo methods to accommodate a set of fundamental and ubiquitous large-scale linear algebra operations, including solving large-scale linear systems, constructing low-rank matrix approximation, and approximating the extreme eigenvalues/ eigenvectors, across modern distributed and parallel computing architectures. First of all, we revisit the classical Ulam-von Neumann Monte Carlo algorithm and derive the necessary and sufficient condition for its convergence. To support a broad family of linear systems, we develop Krylov subspace Monte Carlo solvers that go beyond the use of Neumann series. New algorithms used in the Krylov subspace Monte Carlo solvers include (1) a Breakdown-Free Block Conjugate Gradient algorithm to address the potential rank deficiency problem occurred in block Krylov subspace methods; (2) a Block Conjugate Gradient for Least Squares algorithm to stably approximate the least squares solutions of general linear systems; (3) a BCGLS algorithm with deflation to gain convergence acceleration; and (4) a Monte Carlo Generalized Minimal Residual algorithm based on sampling matrix-vector products to provide fast approximation of solutions. Secondly, we design a rank-revealing randomized Singular Value Decomposition (R3SVD) algorithm for adaptively constructing low-rank matrix approximations to satisfy application-specific accuracy. Thirdly, we study the block power method on Markov Chain Monte Carlo transition matrices and find that the convergence is actually depending on the number of independent vectors in the block. Correspondingly, we develop a sliding window power method to find stationary distribution, which has demonstrated success in modeling stochastic luminal Calcium release site. Fourthly, we take advantage of hybrid CPU-GPU computing platforms to accelerate the performance of the Breakdown-Free Block Conjugate Gradient algorithm and the randomized Singular Value Decomposition algorithm. Finally, we design a Gaussian variant of Freivalds’ algorithm to efficiently verify the correctness of matrix-matrix multiplication while avoiding undetectable fault patterns encountered in deterministic algorithms

Tensor Train Decomposition for solving high-dimensional Mutual Hazard Networks

We describe the process of enabling the Mutual Hazard Network model for large data sets, i.e., for high dimensions, by using the Tensor Train decomposition. We first briefly review the Mutual Hazard Network model and explain its limitations when using classical methods. We then introduce the Tensor Train format and explain how to perform required operations in it with a particular emphasis on solving systems of linear equations. Next, we explain how to apply the Tensor Train format to the Mutual Hazard Network. Furthermore, we describe some technical aspects of the software implementation. Finally, we present numerical results of different methods used to solve linear systems which occur in the Mutual Hazard Network model. These methods allow the complexity in the number of events $d$ to be reduced from $\mathcal{O}\left( 2^d \right)$ to $\mathcal{O}\left( d^3 \right)$, thereby enabling the Mutual Hazard Network model to be applied to larger data sets

Nearly reducible finite Markov chains: theory and algorithms

Finite Markov chains are probabilistic network models that are commonly used as representations of dynamical processes in the physical sciences, biological sciences, economics, and elsewhere. Markov chains that appear in realistic modelling tasks are frequently observed to be nearly reducible, incorporating a mixture of fast and slow processes that leads to ill-conditioning of the underlying matrix of probabilities for transitions between states. Hence, the wealth of established theoretical results that makes Markov chains attractive and convenient models often cannot be used straightforwardly in practice, owing to numerical instability associated with the standard computational procedures to evaluate the expressions. This work is concerned with the development of theory, algorithms, and simulation methods for the efficient and numerically stable analysis of finite Markov chains, with a primary focus on exact approaches that are robust and therefore applicable to nearly reducible networks. New methodologies are presented to determine representative paths, identify the dominant transition mechanisms for a particular process of interest, and analyze the local states that have a strong influence on the characteristics of the global dynamics. The novel approaches yield new insights into the behaviour of Markovian networks, addressing and overcoming numerical challenges. The methodology is applied to example models that are relevant to current problems in chemical physics, including Markov chains representing a protein folding transition, and a configurational transition in an atomic cluster. Relevant classical theory of finite Markov chains and a description of existing robust algorithms for their numerical analysis is given in Chapter 1. The remainder of this thesis considers the problem of investigating a transition from an initial set of states in a Markovian network to an absorbing (target) macrostate. A formal approach to determine a finite set of representative transition paths is proposed in Chapter 2, based on exact pathwise decomposition of the total productive flux. This analysis allows for the importance of competing dynamical processes to be rigorously quantified. A robust state reduction algorithm to compute the expectation of any path property for a transition between two endpoint states is also described in Chapter 2. Chapter 3 reports further numerically stable state reduction algorithms to compute quantities that characterize the features of a transition at a statewise level of detail, allowing for identification of the local states that play a key role in modulating the slow dynamics. An expression is derived for the probability that a state is visited on a path that proceeds directly to the absorbing state without revisiting the initial state, which characterizes the dynamical relevance of an individual state to the overall transition process. In Chapter 4, an unsupervised strategy is proposed to utilize a highly efficient simulation algorithm for sampling paths on a Markov chain. The framework employs a scalable community detection algorithm to obtain an initial clustering of the network into metastable sets of states, which is subsequently refined by a variational optimization procedure. The optimized clustering is then used as the basis for simulating trajectory segments that necessarily escape from the metastable macrostates. The thesis is concluded with an overview of recent related advances that are beyond the scope of the current work (Chapter 5), and a discussion of potential applications where the novel methodology reported herein may be applied to perform insightful analyses that were previously intractable.Cambridge Commonwealth, European and International Trust Engineering and Physical Sciences Research Counci