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.

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

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 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.

Quantum machine learning investigates how quantum computers can be used for data-driven prediction and decision making. The books summarises and conceptualises ideas of this relatively young discipline for an audience of computer scientists and physicists from a graduate level upwards. It aims at providing a starting point for those new to the field, showcasing a toy example of a quantum machine learning algorithm and providing a detailed introduction of the two parent disciplines. For more advanced readers, the book discusses topics such as data encoding into quantum states, quantum algorithms and routines for inference and optimisation, as well as the construction and analysis of genuine ``quantum learning models''. A special focus lies on supervised learning, and applications for near-term quantum devices.

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.

This book reflects the current perception in various fields that modern computing applications are becoming increasingly challenged in terms of complexity and intelligence. It investigates the relevance and relationship artificial intelligence maintains with "modern strands of computing". These consist of pervasive computing and ambient intelligence, bioinformatics, neuroinformatics, computing and the mind, non-classical computing and novel computing models, as well as DNA computing and quantum computing.