Algorithms and Models for Tensors and Networks with Applications in Data Science

Big data plays an increasingly central role in many areas of research including optimization and network modeling. We consider problems applicable to large datasets within these two branches of research. We begin by presenting a nonlinearly preconditioned nonlinear conjugate gradient (PNCG) algorithm to increase the convergence speed of iterative unconstrained optimization methods. We provide a concise overview of several PNCG variants and their properties and obtain a new convergence result for one of the PNCG variants under suitable conditions. We then use the PNCG algorithm to solve two different problems: computing the rank-R canonical tensor decomposition and finding the solution to a latent factor model where latent factor models are often used as important building blocks in many practical recommendation systems. For both problems, the alternating least squares (ALS) algorithm is typically used to find a solution and as such we consider it as a nonlinear preconditioner. Note that the ALS algorithm can be viewed as a nonlinear preconditioner for the NCG algorithm or alternatively, NCG can be viewed as an acceleration process for ALS. We demonstrate numerically that the convergence acceleration mechanism in PNCG often leads to important pay-offs for difficult tensor decomposition problems, with convergence that is significantly faster and more robust than for the stand-alone NCG or ALS algorithms. As well, we show numerically that the PNCG algorithm requires many fewer iterations and less time to reach desired ranking accuracies than stand-alone ALS in solving latent factor models. We next turn to problems within the field of network or graph modeling. A network is a collection of points joined together by lines and networks are used in a broad variety of fields to represent connections between objects. Many large real-world networks share similar properties which has garnered considerable interest in developing models that can replicate these properties. We begin our discussion of graph models by closely examining the Chung-Lu model. The Chung-Lu model is a very simple model where by design the expected degree sequence of a graph generated by the model is equal to a user-supplied degree sequence. We explore what happens both theoretically and numerically when simple changes are made to the model and when the model assumptions are violated. As well, we consider an algorithm used to generate instances of the Chung-Lu model that is designed to be faster than the traditional algorithm but find that it only generates instances of an approximate Chung-Lu model. We explore the properties of this approximate model under a variety of conditions and examine how different the expected degree sequence is from the user-supplied degree sequence. We also explore several ways of improving this approximate model to reduce the approximation error in the expected degree sequence and note that when the assumptions of the original model are violated this error remains very large. We next design a new graph generator to match the community structure found in real-world networks as measured using the clustering coefficient and assortativity coefficient. Our graph generator uses information generated from a clustering algorithm run on the original network to build a synthetic network. Using several real-world networks, we test our algorithm numerically by creating a synthetic network and then comparing the properties to the real network properties as well as to the properties of another popular graph generator, BTER, developed by Seshadhri, Kolda and Pinar. Our graph generator does well at preserving the clustering coefficient and typically outperforms BTER in matching the assortativity coefficient, particularly when the assortativity coefficient is negative

Objective acceleration for unconstrained optimization

Acceleration schemes can dramatically improve existing optimization procedures. In most of the work on these schemes, such as nonlinear Generalized Minimal Residual (N-GMRES), acceleration is based on minimizing the $\ell_2$ norm of some target on subspaces of $\mathbb{R}^n$. There are many numerical examples that show how accelerating general purpose and domain-specific optimizers with N-GMRES results in large improvements. We propose a natural modification to N-GMRES, which significantly improves the performance in a testing environment originally used to advocate N-GMRES. Our proposed approach, which we refer to as O-ACCEL (Objective Acceleration), is novel in that it minimizes an approximation to the \emph{objective function} on subspaces of $\mathbb{R}^n$. We prove that O-ACCEL reduces to the Full Orthogonalization Method for linear systems when the objective is quadratic, which differentiates our proposed approach from existing acceleration methods. Comparisons with L-BFGS and N-CG indicate the competitiveness of O-ACCEL. As it can be combined with domain-specific optimizers, it may also be beneficial in areas where L-BFGS or N-CG are not suitable.Comment: 18 pages, 6 figures, 5 table

Nonlinear Preconditioning Methods for Optimization and Parallel-In-Time Methods for 1D Scalar Hyperbolic Partial Differential Equations

This thesis consists of two main parts, part one addressing problems from nonlinear optimization and part two based on solving systems of time dependent differential equations, with both parts describing strategies for accelerating the convergence of iterative methods. In part one we present a nonlinear preconditioning framework for use with nonlinear solvers applied to nonlinear optimization problems, motivated by a generalization of linear left preconditioning and linear preconditioning via a change of variables for minimizing quadratic objective functions. In the optimization context nonlinear preconditioning is used to generate a preconditioner direction that either replaces or supplements the gradient vector throughout the optimization algorithm. This framework is used to discuss previously developed nonlinearly preconditioned nonlinear GMRES and nonlinear conjugate gradients (NCG) algorithms, as well as to develop two new nonlinearly preconditioned quasi-Newton methods based on the limited memory Broyden and limited memory BFGS (L-BFGS) updates. We show how all of the above methods can be implemented in a manifold optimization context, with a particular emphasis on Grassmann matrix manifolds. These methods are compared by solving the optimization problems defining the canonical polyadic (CP) decomposition and Tucker higher order singular value decomposition (HOSVD) for tensors, which are formulated as minimizing approximation error in the Frobenius norm. Both of these decompositions have alternating least squares (ALS) type fixed point iterations derived from their optimization problem definitions. While these ALS type iterations may be slow to converge in practice, they can serve as efficient nonlinear preconditioners for the other optimization methods. As the Tucker HOSVD problem involves orthonormality constraints and lacks unique minimizers, the optimization algorithms are extended from Euclidean space to the manifold setting, where optimization on Grassmann manifolds can resolve both of the issues present in the HOSVD problem. The nonlinearly preconditioned methods are compared to the ALS type preconditioners and non-preconditioned NCG, L-BFGS, and a trust region algorithm using both synthetic and real life tensor data with varying noise level, the real data arising from applications in computer vision and handwritten digit recognition. Numerical results show that the nonlinearly preconditioned methods offer substantial improvements in terms of time-to-solution and robustness over state-of-the-art methods for large tensors, in cases where there are significant amounts of noise in the data, and when high accuracy results are required. In part two we apply a multigrid reduction-in-time (MGRIT) algorithm to scalar one-dimensional hyperbolic partial differential equations. This study is motivated by the observation that sequential time-stepping is an obvious computational bottleneck when attempting to implement highly concurrent algorithms, thus parallel-in-time methods are particularly desirable. Existing parallel-in-time methods have produced significant speedups for parabolic or sufficiently diffusive problems, but can have stability and convergence issues for hyperbolic or advection dominated problems. Being a multigrid method, MGRIT primarily uses temporal coarsening, but spatial coarsening can also be incorporated to produce cheaper multigrid cycles and to ensure stability conditions are satisfied on all levels for explicit time-stepping methods. We compare convergence results for the linear advection and diffusion equations, which illustrate the increased difficulty associated with solving hyperbolic problems via parallel-in-time methods. A particular issue that we address is the fact that uniform factor-two spatial coarsening may negatively affect the convergence rate for MGRIT, resulting in extremely slow convergence when the wave speed is near zero, even if only locally. This is due to a sort of anisotropy in the nodal connections, with small wave speeds resulting in spatial connections being weaker than temporal connections. Through the use of semi-algebraic mode analysis applied to the combined advection-diffusion equation we illustrate how the norm of the iteration matrix, and hence an upper bound on the rate of convergence, varies for different choices of wave speed, diffusivity coefficient, space-time grid spacing, and the inclusion or exclusion of spatial coarsening. The use of waveform relaxation multigrid on intermediate, temporally semi-coarsened grids is identified as a potential remedy for the issues introduced by spatial coarsening, with the downside of creating a more intrusive algorithm that cannot be easily combined with existing time-stepping routines for different problems. As a second, less intrusive, alternative we present an adaptive spatial coarsening strategy that prevents the slowdown observed for small local wave speeds, which is applicable for solving the variable coefficient linear advection equation and the inviscid Burgers equation using first-order explicit or implicit time-stepping methods. Serial numerical results show this method offers significant improvements over uniform coarsening and is convergent for inviscid Burgers' equation with and without shocks. Parallel scaling tests indicate that improvements over serial time-stepping strategies are possible when spatial parallelism alone saturates, and that scalability is robust for oscillatory solutions that change on the scale of the grid spacing

Riemannian optimization of isometric tensor networks

Several tensor networks are built of isometric tensors, i.e. tensors satisfying $W^\dagger W = \mathrm{I}$. Prominent examples include matrix product states (MPS) in canonical form, the multiscale entanglement renormalization ansatz (MERA), and quantum circuits in general, such as those needed in state preparation and quantum variational eigensolvers. We show how gradient-based optimization methods on Riemannian manifolds can be used to optimize tensor networks of isometries to represent e.g. ground states of 1D quantum Hamiltonians. We discuss the geometry of Grassmann and Stiefel manifolds, the Riemannian manifolds of isometric tensors, and review how state-of-the-art optimization methods like nonlinear conjugate gradient and quasi-Newton algorithms can be implemented in this context. We apply these methods in the context of infinite MPS and MERA, and show benchmark results in which they outperform the best previously-known optimization methods, which are tailor-made for those specific variational classes. We also provide open-source implementations of our algorithms.Comment: 18 pages + appendices, 3 figures; v3 submission to SciPost; v4 expand preconditioning discussion and add polish, resubmit to SciPos

Tensor Networks for Dimensionality Reduction and Large-Scale Optimizations. Part 2 Applications and Future Perspectives

Part 2 of this monograph builds on the introduction to tensor networks and their operations presented in Part 1. It focuses on tensor network models for super-compressed higher-order representation of data/parameters and related cost functions, while providing an outline of their applications in machine learning and data analytics. A particular emphasis is on the tensor train (TT) and Hierarchical Tucker (HT) decompositions, and their physically meaningful interpretations which reflect the scalability of the tensor network approach. Through a graphical approach, we also elucidate how, by virtue of the underlying low-rank tensor approximations and sophisticated contractions of core tensors, tensor networks have the ability to perform distributed computations on otherwise prohibitively large volumes of data/parameters, thereby alleviating or even eliminating the curse of dimensionality. The usefulness of this concept is illustrated over a number of applied areas, including generalized regression and classification (support tensor machines, canonical correlation analysis, higher order partial least squares), generalized eigenvalue decomposition, Riemannian optimization, and in the optimization of deep neural networks. Part 1 and Part 2 of this work can be used either as stand-alone separate texts, or indeed as a conjoint comprehensive review of the exciting field of low-rank tensor networks and tensor decompositions.Comment: 232 page

Tensor Networks for Dimensionality Reduction and Large-Scale Optimizations. Part 2 Applications and Future Perspectives

Part 2 of this monograph builds on the introduction to tensor networks and their operations presented in Part 1. It focuses on tensor network models for super-compressed higher-order representation of data/parameters and related cost functions, while providing an outline of their applications in machine learning and data analytics. A particular emphasis is on the tensor train (TT) and Hierarchical Tucker (HT) decompositions, and their physically meaningful interpretations which reflect the scalability of the tensor network approach. Through a graphical approach, we also elucidate how, by virtue of the underlying low-rank tensor approximations and sophisticated contractions of core tensors, tensor networks have the ability to perform distributed computations on otherwise prohibitively large volumes of data/parameters, thereby alleviating or even eliminating the curse of dimensionality. The usefulness of this concept is illustrated over a number of applied areas, including generalized regression and classification (support tensor machines, canonical correlation analysis, higher order partial least squares), generalized eigenvalue decomposition, Riemannian optimization, and in the optimization of deep neural networks. Part 1 and Part 2 of this work can be used either as stand-alone separate texts, or indeed as a conjoint comprehensive review of the exciting field of low-rank tensor networks and tensor decompositions.Comment: 232 page