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

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

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.

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers - Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.

Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.

EVOLUTION and APPLICATIONS of QUANTUM COMPUTING The book is about the Quantum Model replacing traditional computing’s classical model and gives a state-of-the-art technical overview of the current efforts to develop quantum computing and applications for Industry 4.0. A holistic approach to the revolutionary world of quantum computing is presented in this book, which reveals valuable insights into this rapidly emerging technology. The book reflects the dependence of quantum computing on the physical phenomenon of superposition, entanglement, teleportation, and interference to simplify difficult mathematical problems which would have otherwise taken years to derive a definite solution for. An amalgamation of the information provided in the multiple chapters will elucidate the revolutionary and riveting research being carried out in the brand-new domain encompassing quantum computation, quantum information and quantum mechanics. Each chapter gives a concise introduction to the topic. The book comprises 18 chapters and describes the pioneering work on the interaction between artificial intelligence, machine learning, and quantum computing along with their applications and potential role in the world of big data. Subjects include: Combinational circuits called the quantum multiplexer with secured quantum gate (CSWAP); Detecting malicious emails and URLs by using quantum text mining algorithms to distinguish between phishing and benign sites; Quantum data traffic analysis for intrusion detection systems; Applications of quantum computation in banking, netnomy and vehicular ad-hoc networks, virtual reality in the education of autistic children, identifying bacterial diseases and accelerating drug discovery; The critical domain of traditional classical cryptography and quantum cryptography. Audience The book will be very useful for researchers in computer science, artificial intelligence and quantum physics as well as students who want to understand the history of quantum computing along with its applications and have a technical state-of-the-art overview.