Bayesian Optimization And Data Science

This volume brings together the main results in the field of Bayesian Optimization (BO), focusing on the last ten years and showing how, on the basic framework, new methods have been specialized to solve emerging problems from machine learning, artificial intelligence, and system optimization. It also analyzes the software resources available for BO and a few selected application areas. Some areas for which new results are shown include constrained optimization, safe optimization, and applied mathematics, specifically BO's use in solving difficult nonlinear mixed integer problems. The book will help bring readers to a full understanding of the basic Bayesian Optimization framework and gain an appreciation of its potential for emerging application areas. It will be of particular interest to the data science, computer science, optimization, and engineering communities.

This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science.Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While research in these directions has been reported in high-profile journals, until now there has been no textbook aimed specifically at materials scientists who wish to incorporate Bayesian optimization into their own research. This book will be accessible to researchers and students in materials science who have a basic background in calculus and linear algebra.

This book covers the essential theory and implementation of popular Bayesian optimization techniques in an intuitive and well-illustrated manner. The techniques covered in this book will enable you to better tune the hyperparemeters of your machine learning models and learn sample-efficient approaches to global optimization. The book begins by introducing different Bayesian Optimization (BO) techniques, covering both commonly used tools and advanced topics. It follows a “develop from scratch” method using Python, and gradually builds up to more advanced libraries such as BoTorch, an open-source project introduced by Facebook recently. Along the way, you’ll see practical implementations of this important discipline along with thorough coverage and straightforward explanations of essential theories. This book intends to bridge the gap between researchers and practitioners, providing both with a comprehensive, easy-to-digest, and useful reference guide. After completing this book, you will have a firm grasp of Bayesian optimization techniques, which you’ll be able to put into practice in your own machine learning models. What You Will Learn Apply Bayesian Optimization to build better machine learning models Understand and research existing and new Bayesian Optimization techniques Leverage high-performance libraries such as BoTorch, which offer you the ability to dig into and edit the inner working Dig into the inner workings of common optimization algorithms used to guide the search process in Bayesian optimization Who This Book Is ForBeginner to intermediate level professionals in machine learning, analytics or other roles relevant in data science.

This two-volume set, LNCS 12565 and 12566, constitutes the refereed proceedings of the 6th International Conference on Machine Learning, Optimization, and Data Science, LOD 2020, held in Siena, Italy, in July 2020. The total of 116 full papers presented in this two-volume post-conference proceedings set was carefully reviewed and selected from 209 submissions. These research articles were written by leading scientists in the fields of machine learning, artificial intelligence, reinforcement learning, computational optimization, and data science presenting a substantial array of ideas, technologies, algorithms, methods, and applications.

Bayesian Optimization in Action teaches you how to build Bayesian Optimisation systems from the ground up. This book transforms state-of-the-art research into usable techniques you can easily put into practice. With a range of illustrations, and concrete examples, this book proves that Bayesian Optimisation doesn't have to be difficult!

This book introduces readers to Bayesian optimization, highlighting advances in the field and showcasing its successful applications to computer experiments. R code is available as online supplementary material for most included examples, so that readers can better comprehend and reproduce methods. Compact and accessible, the volume is broken down into four chapters. Chapter 1 introduces the reader to the topic of computer experiments; it includes a variety of examples across many industries. Chapter 2 focuses on the task of surrogate model building and contains a mix of several different surrogate models that are used in the computer modeling and machine learning communities. Chapter 3 introduces the core concepts of Bayesian optimization and discusses unconstrained optimization. Chapter 4 moves on to constrained optimization, and showcases some of the most novel methods found in the field. This will be a useful companion to researchers and practitioners working with computer experiments and computer modeling. Additionally, readers with a background in machine learning but minimal background in computer experiments will find this book an interesting case study of the applicability of Bayesian optimization outside the realm of machine learning.

Optimize the performance of your systems with practical experiments used by engineers in the world’s most competitive industries. In Experimentation for Engineers: From A/B testing to Bayesian optimization you will learn how to: Design, run, and analyze an A/B test Break the "feedback loops" cause by periodic retraining of ML models Increase experimentation rate with multi-armed bandits Tune multiple parameters experimentally with Bayesian optimization Clearly define business metrics used for decision making Identify and avoid the common pitfalls of experimentation Experimentation for Engineers: From A/B testing to Bayesian optimization is a toolbox of techniques for evaluating new features and fine-tuning parameters. You’ll start with a deep dive into methods like A/B testing, and then graduate to advanced techniques used to measure performance in industries such as finance and social media. Learn how to evaluate the changes you make to your system and ensure that your testing doesn’t undermine revenue or other business metrics. By the time you’re done, you’ll be able to seamlessly deploy experiments in production while avoiding common pitfalls. Purchase of the print book includes a free eBook in PDF, Kindle, and ePub formats from Manning Publications. About the technology Does my software really work? Did my changes make things better or worse? Should I trade features for performance? Experimentation is the only way to answer questions like these. This unique book reveals sophisticated experimentation practices developed and proven in the world’s most competitive industries that will help you enhance machine learning systems, software applications, and quantitative trading solutions. About the book Experimentation for Engineers: From A/B testing to Bayesian optimization delivers a toolbox of processes for optimizing software systems. You’ll start by learning the limits of A/B testing, and then graduate to advanced experimentation strategies that take advantage of machine learning and probabilistic methods. The skills you’ll master in this practical guide will help you minimize the costs of experimentation and quickly reveal which approaches and features deliver the best business results. What's inside Design, run, and analyze an A/B test Break the “feedback loops” caused by periodic retraining of ML models Increase experimentation rate with multi-armed bandits Tune multiple parameters experimentally with Bayesian optimization About the reader For ML and software engineers looking to extract the most value from their systems. Examples in Python and NumPy. About the author David Sweet has worked as a quantitative trader at GETCO and a machine learning engineer at Instagram. He teaches in the AI and Data Science master's programs at Yeshiva University. Table of Contents 1 Optimizing systems by experiment 2 A/B testing: Evaluating a modification to your system 3 Multi-armed bandits: Maximizing business metrics while experimenting 4 Response surface methodology: Optimizing continuous parameters 5 Contextual bandits: Making targeted decisions 6 Bayesian optimization: Automating experimental optimization 7 Managing business metrics 8 Practical considerations

This book provides a framework for the design of competent optimization techniques by combining advanced evolutionary algorithms with state-of-the-art machine learning techniques. The book focuses on two algorithms that replace traditional variation operators of evolutionary algorithms by learning and sampling Bayesian networks: the Bayesian optimization algorithm (BOA) and the hierarchical BOA (hBOA). BOA and hBOA are theoretically and empirically shown to provide robust and scalable solution for broad classes of nearly decomposable and hierarchical problems. A theoretical model is developed that estimates the scalability and adequate parameter settings for BOA and hBOA. The performance of BOA and hBOA is analyzed on a number of artificial problems of bounded difficulty designed to test BOA and hBOA on the boundary of their design envelope. The algorithms are also extensively tested on two interesting classes of real-world problems: MAXSAT and Ising spin glasses with periodic boundary conditions in two and three dimensions. Experimental results validate the theoretical model and confirm that BOA and hBOA provide robust and scalable solution for nearly decomposable and hierarchical problems with only little problem-specific information.