Classification of Atomic Environments Via the Gromov-Wasserstein Distance


Book Description

Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the Gromov-Wasserstein (GW) distance to quantify the difference between a local atomic environment and a set of arbitrary reference environments in a way that is sensitive to atomic displacements, missing atoms, and differences in chemical composition. This involves describing a local atomic environment as a finite metric measure space, which has the additional advantages of not requiring the local environment to be centered on an atom and of not making any assumptions about the material class. Numerical examples illustrate the efficacy and versatility of the algorithm.




Gradient Flows


Book Description

The book is devoted to the theory of gradient flows in the general framework of metric spaces, and in the more specific setting of the space of probability measures, which provide a surprising link between optimal transportation theory and many evolutionary PDE's related to (non)linear diffusion. Particular emphasis is given to the convergence of the implicit time discretization method and to the error estimates for this discretization, extending the well established theory in Hilbert spaces. The book is split in two main parts that can be read independently of each other.




Encyclopedia of Distances


Book Description

This updated and revised third edition of the leading reference volume on distance metrics includes new items from very active research areas in the use of distances and metrics such as geometry, graph theory, probability theory and analysis. Among the new topics included are, for example, polyhedral metric space, nearness matrix problems, distances between belief assignments, distance-related animal settings, diamond-cutting distances, natural units of length, Heidegger’s de-severance distance, and brain distances. The publication of this volume coincides with intensifying research efforts into metric spaces and especially distance design for applications. Accurate metrics have become a crucial goal in computational biology, image analysis, speech recognition and information retrieval. Leaving aside the practical questions that arise during the selection of a ‘good’ distance function, this work focuses on providing the research community with an invaluable comprehensive listing of the main available distances. As well as providing standalone introductions and definitions, the encyclopedia facilitates swift cross-referencing with easily navigable bold-faced textual links to core entries. In addition to distances themselves, the authors have collated numerous fascinating curiosities in their Who’s Who of metrics, including distance-related notions and paradigms that enable applied mathematicians in other sectors to deploy research tools that non-specialists justly view as arcane. In expanding access to these techniques, and in many cases enriching the context of distances themselves, this peerless volume is certain to stimulate fresh research.




An Invitation to Optimal Transport, Wasserstein Distances, and Gradient Flows


Book Description

This book provides a self-contained introduction to optimal transport, and it is intended as a starting point for any researcher who wants to enter into this beautiful subject. The presentation focuses on the essential topics of the theory: Kantorovich duality, existence and uniqueness of optimal transport maps, Wasserstein distances, the JKO scheme, Otto's calculus, and Wasserstein gradient flows. At the end, a presentation of some selected applications of optimal transport is given. Suitable for a course at the graduate level, the book also includes an appendix with a series of exercises along with their solutions. The second edition contains a number of additions, such as a new section on the Brunn–Minkowski inequality, new exercises, and various corrections throughout the text.




Federated Learning


Book Description

This book provides a comprehensive and self-contained introduction to federated learning, ranging from the basic knowledge and theories to various key applications. Privacy and incentive issues are the focus of this book. It is timely as federated learning is becoming popular after the release of the General Data Protection Regulation (GDPR). Since federated learning aims to enable a machine model to be collaboratively trained without each party exposing private data to others. This setting adheres to regulatory requirements of data privacy protection such as GDPR. This book contains three main parts. Firstly, it introduces different privacy-preserving methods for protecting a federated learning model against different types of attacks such as data leakage and/or data poisoning. Secondly, the book presents incentive mechanisms which aim to encourage individuals to participate in the federated learning ecosystems. Last but not least, this book also describes how federated learning can be applied in industry and business to address data silo and privacy-preserving problems. The book is intended for readers from both the academia and the industry, who would like to learn about federated learning, practice its implementation, and apply it in their own business. Readers are expected to have some basic understanding of linear algebra, calculus, and neural network. Additionally, domain knowledge in FinTech and marketing would be helpful.”




Alice and Bob Meet Banach


Book Description

The quest to build a quantum computer is arguably one of the major scientific and technological challenges of the twenty-first century, and quantum information theory (QIT) provides the mathematical framework for that quest. Over the last dozen or so years, it has become clear that quantum information theory is closely linked to geometric functional analysis (Banach space theory, operator spaces, high-dimensional probability), a field also known as asymptotic geometric analysis (AGA). In a nutshell, asymptotic geometric analysis investigates quantitative properties of convex sets, or other geometric structures, and their approximate symmetries as the dimension becomes large. This makes it especially relevant to quantum theory, where systems consisting of just a few particles naturally lead to models whose dimension is in the thousands, or even in the billions. Alice and Bob Meet Banach is aimed at multiple audiences connected through their interest in the interface of QIT and AGA: at quantum information researchers who want to learn AGA or apply its tools; at mathematicians interested in learning QIT, or at least the part of QIT that is relevant to functional analysis/convex geometry/random matrix theory and related areas; and at beginning researchers in either field. Moreover, this user-friendly book contains numerous tables and explicit estimates, with reasonable constants when possible, which make it a useful reference even for established mathematicians generally familiar with the subject.




Geometric and Topological Inference


Book Description

A rigorous introduction to geometric and topological inference, for anyone interested in a geometric approach to data science.




Black Holes in Higher Dimensions


Book Description

The first book devoted to black holes in more than four dimensions, for graduate students and researchers.




Handbook of Discrete and Computational Geometry


Book Description

The Handbook of Discrete and Computational Geometry is intended as a reference book fully accessible to nonspecialists as well as specialists, covering all major aspects of both fields. The book offers the most important results and methods in discrete and computational geometry to those who use them in their work, both in the academic world—as researchers in mathematics and computer science—and in the professional world—as practitioners in fields as diverse as operations research, molecular biology, and robotics. Discrete geometry has contributed significantly to the growth of discrete mathematics in recent years. This has been fueled partly by the advent of powerful computers and by the recent explosion of activity in the relatively young field of computational geometry. This synthesis between discrete and computational geometry lies at the heart of this Handbook. A growing list of application fields includes combinatorial optimization, computer-aided design, computer graphics, crystallography, data analysis, error-correcting codes, geographic information systems, motion planning, operations research, pattern recognition, robotics, solid modeling, and tomography.




The Principles of Deep Learning Theory


Book Description

This volume develops an effective theory approach to understanding deep neural networks of practical relevance.