Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.

Know how to adapt quantum computing and machine learning algorithms. This book takes you on a journey into hands-on quantum machine learning (QML) through various options available in industry and research. The first three chapters offer insights into the combination of the science of quantum mechanics and the techniques of machine learning, where concepts of classical information technology meet the power of physics. Subsequent chapters follow a systematic deep dive into various quantum machine learning algorithms, quantum optimization, applications of advanced QML algorithms (quantum k-means, quantum k-medians, quantum neural networks, etc.), qubit state preparation for specific QML algorithms, inference, polynomial Hamiltonian simulation, and more, finishing with advanced and up-to-date research areas such as quantum walks, QML via Tensor Networks, and QBoost. Hands-on exercises from open source libraries regularly used today in industry and research are included, such as Qiskit, Rigetti's Forest, D-Wave's dOcean, Google's Cirq and brand new TensorFlow Quantum, and Xanadu's PennyLane, accompanied by guided implementation instructions. Wherever applicable, the book also shares various options of accessing quantum computing and machine learning ecosystems as may be relevant to specific algorithms. The book offers a hands-on approach to the field of QML using updated libraries and algorithms in this emerging field. You will benefit from the concrete examples and understanding of tools and concepts for building intelligent systems boosted by the quantum computing ecosystem. This work leverages the author’s active research in the field and is accompanied by a constantly updated website for the book which provides all of the code examples. What You will Learn Understand and explore quantum computing and quantum machine learning, and their application in science and industry Explore various data training models utilizing quantum machine learning algorithms and Python libraries Get hands-on and familiar with applied quantum computing, including freely available cloud-based access Be familiar with techniques for training and scaling quantum neural networks Gain insight into the application of practical code examples without needing to acquire excessive machine learning theory or take a quantum mechanics deep dive Who This Book Is For Data scientists, machine learning professionals, and researchers

This book presents a new way of thinking about quantum mechanics and machine learning by merging the two. Quantum mechanics and machine learning may seem theoretically disparate, but their link becomes clear through the density matrix operator which can be readily approximated by neural network models, permitting a formulation of quantum physics in which physical observables can be computed via neural networks. As well as demonstrating the natural affinity of quantum physics and machine learning, this viewpoint opens rich possibilities in terms of computation, efficient hardware, and scalability. One can also obtain trainable models to optimize applications and fine-tune theories, such as approximation of the ground state in many body systems, and boosting quantum circuits’ performance. The book begins with the introduction of programming tools and basic concepts of machine learning, with necessary background material from quantum mechanics and quantum information also provided. This enables the basic building blocks, neural network models for vacuum states, to be introduced. The highlights that follow include: non-classical state representations, with squeezers and beam splitters used to implement the primary layers for quantum computing; boson sampling with neural network models; an overview of available quantum computing platforms, their models, and their programming; and neural network models as a variational ansatz for many-body Hamiltonian ground states with applications to Ising machines and solitons. The book emphasizes coding, with many open source examples in Python and TensorFlow, while MATLAB and Mathematica routines clarify and validate proofs. This book is essential reading for graduate students and researchers who want to develop both the requisite physics and coding knowledge to understand the rich interplay of quantum mechanics and machine learning.

Quantum computing has shown a potential to tackle specific types of problems, especially those involving a daunting number of variables, at an exponentially faster rate compared to classical computers. This volume focuses on quantum variants of machine learning algorithms, such as quantum neural networks, quantum reinforcement learning, quantum principal component analysis, quantum support vectors, quantum Boltzmann machines, and many more.

This book offers a brief but effective introduction to quantum machine learning (QML). QML is not merely a translation of classical machine learning techniques into the language of quantum computing, but rather a new approach to data representation and processing. Accordingly, the content is not divided into a “classical part” that describes standard machine learning schemes and a “quantum part” that addresses their quantum counterparts. Instead, to immerse the reader in the quantum realm from the outset, the book starts from fundamental notions of quantum mechanics and quantum computing. Avoiding unnecessary details, it presents the concepts and mathematical tools that are essential for the required quantum formalism. In turn, it reviews those quantum algorithms most relevant to machine learning. Later chapters highlight the latest advances in this field and discuss the most promising directions for future research. To gain the most from this book, a basic grasp of statistics and linear algebra is sufficient; no previous experience with quantum computing or machine learning is needed. The book is aimed at researchers and students with no background in quantum physics and is also suitable for physicists looking to enter the field of QML.

This book offers an introduction into quantum machine learning research, covering approaches that range from "near-term" to fault-tolerant quantum machine learning algorithms, and from theoretical to practical techniques that help us understand how quantum computers can learn from data. Among the topics discussed are parameterized quantum circuits, hybrid optimization, data encoding, quantum feature maps and kernel methods, quantum learning theory, as well as quantum neural networks. The book aims at an audience of computer scientists and physicists at the graduate level onwards. The second edition extends the material beyond supervised learning and puts a special focus on the developments in near-term quantum machine learning seen over the past few years.

What is deep learning for those who study physics? Is it completely different from physics? Or is it similar? In recent years, machine learning, including deep learning, has begun to be used in various physics studies. Why is that? Is knowing physics useful in machine learning? Conversely, is knowing machine learning useful in physics? This book is devoted to answers of these questions. Starting with basic ideas of physics, neural networks are derived naturally. And you can learn the concepts of deep learning through the words of physics. In fact, the foundation of machine learning can be attributed to physical concepts. Hamiltonians that determine physical systems characterize various machine learning structures. Statistical physics given by Hamiltonians defines machine learning by neural networks. Furthermore, solving inverse problems in physics through machine learning and generalization essentially provides progress and even revolutions in physics. For these reasons, in recent years interdisciplinary research in machine learning and physics has been expanding dramatically. This book is written for anyone who wants to learn, understand, and apply the relationship between deep learning/machine learning and physics. All that is needed to read this book are the basic concepts in physics: energy and Hamiltonians. The concepts of statistical mechanics and the bracket notation of quantum mechanics, which are explained in columns, are used to explain deep learning frameworks. We encourage you to explore this new active field of machine learning and physics, with this book as a map of the continent to be explored.

Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry

Quantum Machine Learning bridges the gap between abstract developments in quantum computing and the applied research on machine learning. Paring down the complexity of the disciplines involved, it focuses on providing a synthesis that explains the most important machine learning algorithms in a quantum framework. Theoretical advances in quantum computing are hard to follow for computer scientists, and sometimes even for researchers involved in the field. The lack of a step-by-step guide hampers the broader understanding of this emergent interdisciplinary body of research. Quantum Machine Learning sets the scene for a deeper understanding of the subject for readers of different backgrounds. The author has carefully constructed a clear comparison of classical learning algorithms and their quantum counterparts, thus making differences in computational complexity and learning performance apparent. This book synthesizes of a broad array of research into a manageable and concise presentation, with practical examples and applications. - Bridges the gap between abstract developments in quantum computing with the applied research on machine learning - Provides the theoretical minimum of machine learning, quantum mechanics, and quantum computing - Gives step-by-step guidance to a broader understanding of this emergent interdisciplinary body of research

Physics of Data Science and Machine Learning links fundamental concepts of physics to data science, machine learning, and artificial intelligence for physicists looking to integrate these techniques into their work. This book is written explicitly for physicists, marrying quantum and statistical mechanics with modern data mining, data science, and machine learning. It also explains how to integrate these techniques into the design of experiments, while exploring neural networks and machine learning, building on fundamental concepts of statistical and quantum mechanics. This book is a self-learning tool for physicists looking to learn how to utilize data science and machine learning in their research. It will also be of interest to computer scientists and applied mathematicians, alongside graduate students looking to understand the basic concepts and foundations of data science, machine learning, and artificial intelligence. Although specifically written for physicists, it will also help provide non-physicists with an opportunity to understand the fundamental concepts from a physics perspective to aid in the development of new and innovative machine learning and artificial intelligence tools. Key Features: Introduces the design of experiments and digital twin concepts in simple lay terms for physicists to understand, adopt, and adapt. Free from endless derivations; instead, equations are presented and it is explained strategically why it is imperative to use them and how they will help in the task at hand. Illustrations and simple explanations help readers visualize and absorb the difficult-to-understand concepts. Ijaz A. Rauf is an adjunct professor at the School of Graduate Studies, York University, Toronto, Canada. He is also an associate researcher at Ryerson University, Toronto, Canada and president of the Eminent-Tech Corporation, Bradford, ON, Canada.