Evolution of Protein Molecules

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A Break in the Clouds: Towards a Cloud Definition

Numerical simulation of large-scale dynamical systems plays a fundamental role in studying a wide range of complex physical phenomena; however, the inherent large-scale nature of the models often leads to unmanageable demands on computational resources. Model reduction aims to reduce this computational burden by generating reduced models that are faster and cheaper to simulate, yet accurately represent the original large-scale system behavior. Model reduction of linear, nonparametric dynamical systems has reached a considerable level of maturity, as reflected by several survey papers and books. However, parametric model reduction has emerged only more recently as an important and vibrant research area, with several recent advances making a survey paper timely. Thus, this paper aims to provide a resource that draws together recent contributions in different communities to survey the state of the art in parametric model reduction methods. Parametric model reduction targets the broad class of problems for wh...

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A Survey of Projection-Based Model Reduction Methods for Parametric Dynamical Systems

WITH the ever-widening scope of modern mathematical analysis and its many ramifications, it is quite impossible to include, in a single volume of reasonable size, an adequate and exhaustive discussion of the calculus in its more advanced stages. It therefore becomes necessary, in planning a thoroughly sound course in the subject, to consider several important aspects of the vast field confronting a modern writer. The limitation of space renders the selection of subject-matter fundamentally dependent upon the aim of the course, which may or may not be related to the content of specific examination syllabuses. Logical development, too, may lead to the inclusion of many topics which, at present, may only be of academic interest, while others, of greater practical value, may have to be omitted. The experience and training of the writer may also have, more or less, a bearing on both these considerations.Advanced CalculusBy Dr. C. A. Stewart. Pp. xviii + 523. (London: Methuen and Co., Ltd., 1940.) 25s.

Advanced Calculus I

Deep learning approaches to anomaly detection have recently improved the state of the art in detection performance on complex datasets such as large collections of images or text. These results have sparked a renewed interest in the anomaly detection problem and led to the introduction of a great variety of new methods. With the emergence of numerous such methods, including approaches based on generative models, one-class classification, and reconstruction, there is a growing need to bring methods of this field into a systematic and unified perspective. In this review we aim to identify the common underlying principles as well as the assumptions that are often made implicitly by various methods. In particular, we draw connections between classic 'shallow' and novel deep approaches and show how this relation might cross-fertilize or extend both directions. We further provide an empirical assessment of major existing methods that is enriched by the use of recent explainability techniques, and present specific worked-through examples together with practical advice. Finally, we outline critical open challenges and identify specific paths for future research in anomaly detection.

A Unifying Review of Deep and Shallow Anomaly Detection

Quantum Monte Carlo (QMC) methods are often used to calculate properties of many body quantum systems. The main cost of many QMC methods, for example, the variational Monte Carlo (VMC) method, is in constructing a sequence of Slater matrices and computing the ratios of determinants for successive Slater matrices. Recent work has improved the scaling of constructing Slater matrices for insulators so that the cost of constructing Slater matrices in these systems is now linear in the number of particles, whereas computing determinant ratios remains cubic in the number of particles. With the long term aim of simulating much larger systems, we improve the scaling of computing the determinant ratios in the VMC method for simulating insulators by using preconditioned iterative solvers. The main contribution of this paper is the development of a method to efficiently compute for the Slater matrices a sequence of preconditioners that make the iterative solver converge rapidly. This involves cheap preconditioner updates, an effective reordering strategy, and a cheap method to monitor instability of incomplete LU decomposition with threshold and pivoting (ILUTP) preconditioners. Using the resulting preconditioned iterative solvers to compute determinant ratios of consecutive Slater matrices reduces the scaling of QMC algorithms from $O(n^3)$ per sweep to roughly $O(n^2)$, where $n$ is the number of particles, and a sweep is a sequence of $n$ steps, each attempting to move a distinct particle. We demonstrate experimentally that we can achieve the improved scaling without increasing statistical errors. Our results show that preconditioned iterative solvers can dramatically reduce the cost of VMC for large(r) systems.

Improved Scaling for Quantum Monte Carlo on Insulators

Recycling Krylov Subspaces and Preconditioners

Multi-kernel learning has been well explored in the recent past and has exhibited promising outcomes for multi-class classification and regression tasks. In this paper, we present a multiple kernel learning approach for the One-class Classification (OCC) task and employ it for anomaly detection. Recently, the basic multi-kernel approach has been proposed to solve the OCC problem, which is simply a convex combination of different kernels with equal weights. This paper proposes a Localized Multiple Kernel learning approach for Anomaly Detection (LMKAD) using OCC, where the weight for each kernel is assigned locally. Proposed LMKAD approach adapts the weight for each kernel using a gating function. The parameters of the gating function and one-class classifier are optimized simultaneously through a two-step optimization process. We present the empirical results of the performance of LMKAD on 25 benchmark datasets from various disciplines. This performance is evaluated against existing Multi Kernel Anomaly Detection (MKAD) algorithm, and four other existing kernel-based one-class classifiers to showcase the credibility of our approach. Our algorithm achieves significantly better Gmean scores while using a lesser number of support vectors compared to MKAD. Friedman test is also performed to verify the statistical significance of the results claimed in this paper.

Localized Multiple Kernel Learning for Anomaly Detection: One-class Classification

Engineering problems frequently require solving a sequence of dual linear systems. This paper introduces recycling BiCG, that recycles the Krylov subspace from one pair of linear systems to the next pair. Augmented bi-Lanczos algorithm and modified two-term recurrence are developed for using the recycle space. Recycle space is built from the approximate invariant subspace corresponding to eigenvalues close to the origin. Recycling approach is extended to the CGS and the BiCGSTAB algorithms. Experiments on a convection-diffusion problem give promising results.

Recycling Bi-Lanczos Algorithms: BiCG, CGS, and BiCGSTAB

In the past few years, kernel-based one-class extreme learning machine (ELM) receives quite a lot of attention by researchers for offline/batch learning due to its noniterative and fast learning capability. This paper extends this concept for adaptive online learning with regularized kernel-based one-class ELM classifiers for detection of outliers, and are collectively referred to as ORK-OCELM. Two frameworks, viz., boundary and reconstruction, are presented to detect the target class in ORK-OCELM. The kernel hyperplane-based baseline one-class ELM model considers whole data in a single chunk, however, the proposed one-class classifiers are adapted in an online fashion from the stream of training samples. The performance of ORK-OCELM is evaluated on a standard benchmark as well as synthetic datasets for both types of environments, i.e., stationary and nonstationary. While evaluating on stationary datasets, these classifiers are compared against batch learning-based one-class classifiers. Similarly, while evaluating on nonstationary datasets, the comparison is done with incremental learning-based online one-class classifiers. The results indicate that the proposed classifiers yield better or similar outcomes for both. In the nonstationary dataset evaluation, adaptability of the proposed classifiers in a changing environment is also demonstrated. It is further shown that the proposed classifiers have large stream data handling capability even under limited system memory. Moreover, the proposed classifiers gain significant time improvement compared to traditional online one-class classifiers (in all aspects of training and testing). A faster learning ability of the proposed classifiers makes them more suitable for real-time anomaly detection.

Kapil Ahuja

Papers

Improved Scaling for Quantum Monte Carlo on Insulators

Recycling Krylov Subspaces and Preconditioners

Localized Multiple Kernel Learning for Anomaly Detection: One-class Classification

Recycling Bi-Lanczos Algorithms: BiCG, CGS, and BiCGSTAB

Adaptive Online Learning With Regularized Kernel for One-Class Classification