Typical timelines to go from discovery to impact in the advanced materials sector are between 10 to 30 years. Advances in robotics and artificial intelligence are poised to accelerate the discovery and development of new materials dramatically. This book is a primer for any materials scientist looking to future-proof their careers and get ahead of the disruption that artificial intelligence and robotic automation is just starting to unleash. It is meant to be an overview of how we can use these disruptive technologies to augment and supercharge our abilities to discover new materials that will solve world’s biggest challenges. Written by world leading experts on accelerated materials discovery from academia (UC Berkeley, Caltech, UBC, Cornell, etc.), industry (Toyota Research Institute, Citrine Informatics) and national labs (National Research Council of Canada, Lawrence Berkeley National Labs).

This book constitutes the revised selected papers of the 21st Smoky Mountains Computational Sciences and Engineering Conference, SMC 2021, held in Oak Ridge, TN, USA*, in October 2021. The 33 full papers and 3 short papers presented were carefully reviewed and selected from a total of 88 submissions. The papers are organized in topical sections of computational applications: converged HPC and artificial intelligence; advanced computing applications: use cases that combine multiple aspects of data and modeling; advanced computing systems and software: connecting instruments from edge to supercomputers; deploying advanced computing platforms: on the road to a converged ecosystem; scientific data challenges. *The conference was held virtually due to the COVID-19 pandemic.

Given their tremendous success in commercial applications, machine learning (ML) models are increasingly being considered as alternatives to science-based models in many disciplines. Yet, these "black-box" ML models have found limited success due to their inability to work well in the presence of limited training data and generalize to unseen scenarios. As a result, there is a growing interest in the scientific community on creating a new generation of methods that integrate scientific knowledge in ML frameworks. This emerging field, called scientific knowledge-guided ML (KGML), seeks a distinct departure from existing "data-only" or "scientific knowledge-only" methods to use knowledge and data at an equal footing. Indeed, KGML involves diverse scientific and ML communities, where researchers and practitioners from various backgrounds and application domains are continually adding richness to the problem formulations and research methods in this emerging field. Knowledge Guided Machine Learning: Accelerating Discovery using Scientific Knowledge and Data provides an introduction to this rapidly growing field by discussing some of the common themes of research in KGML using illustrative examples, case studies, and reviews from diverse application domains and research communities as book chapters by leading researchers. KEY FEATURES First-of-its-kind book in an emerging area of research that is gaining widespread attention in the scientific and data science fields Accessible to a broad audience in data science and scientific and engineering fields Provides a coherent organizational structure to the problem formulations and research methods in the emerging field of KGML using illustrative examples from diverse application domains Contains chapters by leading researchers, which illustrate the cutting-edge research trends, opportunities, and challenges in KGML research from multiple perspectives Enables cross-pollination of KGML problem formulations and research methods across disciplines Highlights critical gaps that require further investigation by the broader community of researchers and practitioners to realize the full potential of KGML

This book constitutes the refereed proceedings of the 22nd Smoky Mountains Computational Sciences and Engineering Conference on Accelerating Science and Engineering Discoveries Through Integrated Research Infrastructure for Experiment, Big Data, Modeling and Simulation, SMC 2022, held virtually, during August 23–25, 2022. The 24 full papers included in this book were carefully reviewed and selected from 74 submissions. They were organized in topical sections as follows: foundational methods enabling science in an integrated ecosystem; science and engineering applications requiring and motivating an integrated ecosystem; systems and software advances enabling an integrated science and engineering ecosystem; deploying advanced technologies for an integrated science and engineering ecosystem; and scientific data challenges.

Following significant advances in deep learning and related areas interest in artificial intelligence (AI) has rapidly grown. In particular, the application of AI in drug discovery provides an opportunity to tackle challenges that previously have been difficult to solve, such as predicting properties, designing molecules and optimising synthetic routes. Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation. Providing a wealth of information from leading experts in the field this book is ideal for students, postgraduates and established researchers in both industry and academia.

Intelligence-Based Medicine: Data Science, Artificial Intelligence, and Human Cognition in Clinical Medicine and Healthcare provides a multidisciplinary and comprehensive survey of artificial intelligence concepts and methodologies with real life applications in healthcare and medicine. Authored by a senior physician-data scientist, the book presents an intellectual and academic interface between the medical and the data science domains that is symmetric and balanced. The content consists of basic concepts of artificial intelligence and its real-life applications in a myriad of medical areas as well as medical and surgical subspecialties. It brings section summaries to emphasize key concepts delineated in each section; mini-topics authored by world-renowned experts in the respective key areas for their personal perspective; and a compendium of practical resources, such as glossary, references, best articles, and top companies. The goal of the book is to inspire clinicians to embrace the artificial intelligence methodologies as well as to educate data scientists about the medical ecosystem, in order to create a transformational paradigm for healthcare and medicine by using this emerging new technology. - Covers a wide range of relevant topics from cloud computing, intelligent agents, to deep reinforcement learning and internet of everything - Presents the concepts of artificial intelligence and its applications in an easy-to-understand format accessible to clinicians and data scientists - Discusses how artificial intelligence can be utilized in a myriad of subspecialties and imagined of the future - Delineates the necessary elements for successful implementation of artificial intelligence in medicine and healthcare

Machine learning methods have lowered the cost of exploring new structures of unknown compounds, and can be used to predict reasonable expectations and subsequently validated by experimental results. As new insights and several elaborative tools have been developed for materials science and engineering in recent years, it is an appropriate time to present a book covering recent progress in this field. Searchable and interactive databases can promote research on emerging materials. Recently, databases containing a large number of high-quality materials properties for new advanced materials discovery have been developed. These approaches are set to make a significant impact on human life and, with numerous commercial developments emerging, will become a major academic topic in the coming years. This authoritative and comprehensive book will be of interest to both existing researchers in this field as well as others in the materials science community who wish to take advantage of these powerful techniques. The book offers a global spread of authors, from USA, Canada, UK, Japan, France, Russia, China and Singapore, who are all world recognized experts in their separate areas. With content relevant to both academic and commercial points of view, and offering an accessible overview of recent progress and potential future directions, the book will interest graduate students, postgraduate researchers, and consultants and industrial engineers.

This book is a thorough and comprehensive guide to the use of modern data science within health care. Critical to this is the use of big data and its analytical potential to obtain clinical insight into issues that would otherwise have been missed and is central to the application of artificial intelligence. It therefore has numerous uses from diagnosis to treatment. Clinical Applications of Artificial Intelligence in Real-World Data is a critical resource for anyone interested in the use and application of data science within medicine, whether that be researchers in medical data science or clinicians looking for insight into the use of these techniques.