Bayesian Optimization

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.

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 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.

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.

Bayesian optimization is a methodology for optimizing expensive objective functions that has proven success in the sciences, engineering, and beyond. This timely text provides a self-contained and comprehensive introduction to the subject, starting from scratch and carefully developing all the key ideas along the way. This bottom-up approach illuminates unifying themes in the design of Bayesian optimization algorithms and builds a solid theoretical foundation for approaching novel situations. The core of the book is divided into three main parts, covering theoretical and practical aspects of Gaussian process modeling, the Bayesian approach to sequential decision making, and the realization and computation of practical and effective optimization policies. Following this foundational material, the book provides an overview of theoretical convergence results, a survey of notable extensions, a comprehensive history of Bayesian optimization, and an extensive annotated bibliography of applications.

Bayesian optimization helps pinpoint the best configuration for your machine learning models with speed and accuracy. Put its advanced techniques into practice with this hands-on guide. In Bayesian Optimization in Action you will learn how to: Train Gaussian processes on both sparse and large data sets Combine Gaussian processes with deep neural networks to make them flexible and expressive Find the most successful strategies for hyperparameter tuning Navigate a search space and identify high-performing regions Apply Bayesian optimization to cost-constrained, multi-objective, and preference optimization Implement Bayesian optimization with PyTorch, GPyTorch, and BoTorch Bayesian Optimization in Action shows you how to optimize hyperparameter tuning, A/B testing, and other aspects of the machine learning process by applying cutting-edge Bayesian techniques. Using clear language, illustrations, and concrete examples, this book proves that Bayesian optimization doesn’t have to be difficult! You’ll get in-depth insights into how Bayesian optimization works and learn how to implement it with cutting-edge Python libraries. The book’s easy-to-reuse code samples let you hit the ground running by plugging them straight into your own projects. Forewords by Luis Serrano and David Sweet. About the technology In machine learning, optimization is about achieving the best predictions—shortest delivery routes, perfect price points, most accurate recommendations—in the fewest number of steps. Bayesian optimization uses the mathematics of probability to fine-tune ML functions, algorithms, and hyperparameters efficiently when traditional methods are too slow or expensive. About the book Bayesian Optimization in Action teaches you how to create efficient machine learning processes using a Bayesian approach. In it, you’ll explore practical techniques for training large datasets, hyperparameter tuning, and navigating complex search spaces. This interesting book includes engaging illustrations and fun examples like perfecting coffee sweetness, predicting weather, and even debunking psychic claims. You’ll learn how to navigate multi-objective scenarios, account for decision costs, and tackle pairwise comparisons. What's inside Gaussian processes for sparse and large datasets Strategies for hyperparameter tuning Identify high-performing regions Examples in PyTorch, GPyTorch, and BoTorch About the reader For machine learning practitioners who are confident in math and statistics. About the author Quan Nguyen is a research assistant at Washington University in St. Louis. He writes for the Python Software Foundation and has authored several books on Python programming. Table of Contents 1 Introduction to Bayesian optimization 2 Gaussian processes as distributions over functions 3 Customizing a Gaussian process with the mean and covariance functions 4 Refining the best result with improvement-based policies 5 Exploring the search space with bandit-style policies 6 Leveraging information theory with entropy-based policies 7 Maximizing throughput with batch optimization 8 Satisfying extra constraints with constrained optimization 9 Balancing utility and cost with multifidelity optimization 10 Learning from pairwise comparisons with preference optimization 11 Optimizing multiple objectives at the same time 12 Scaling Gaussian processes to large datasets 13 Combining Gaussian processes with neural networks

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.

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!