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

"Reinventing Discovery argues that we are in the early days of the most dramatic change in how science is done in more than 300 years. This change is being driven by new online tools, which are transforming and radically accelerating scientific discovery"--

Unstructured Mining Approaches to Solve Complex Scientific ProblemsAs the volume of scientific data and literature increases exponentially, scientists need more powerful tools and methods to process and synthesize information and to formulate new hypotheses that are most likely to be both true and important. Accelerating Discovery: Mining Unstructu

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.

In his sequel to Ignorance (Oxford University Press, 2012), Stuart Firestein shows us that the scientific enterprise is riddled with mistakes and errors - and that this is a good thing! Failure: Why Science Is So Successful delves into the origins of scientific research as a process that relies upon trial and error, one which inevitably results in a hefty dose of failure.

Discover the power of machine learning in the physical sciences with this one-stop resource from a leading voice in the field Deep Learning for Physical Scientists: Accelerating Research with Machine Learning delivers an insightful analysis of the transformative techniques being used in deep learning within the physical sciences. The book offers readers the ability to understand, select, and apply the best deep learning techniques for their individual research problem and interpret the outcome. Designed to teach researchers to think in useful new ways about how to achieve results in their research, the book provides scientists with new avenues to attack problems and avoid common pitfalls and problems. Practical case studies and problems are presented, giving readers an opportunity to put what they have learned into practice, with exemplar coding approaches provided to assist the reader. From modelling basics to feed-forward networks, the book offers a broad cross-section of machine learning techniques to improve physical science research. Readers will also enjoy: A thorough introduction to the basic classification and regression with perceptrons An exploration of training algorithms, including back propagation and stochastic gradient descent and the parallelization of training An examination of multi-layer perceptrons for learning from descriptors and de-noising data Discussions of recurrent neural networks for learning from sequences and convolutional neural networks for learning from images A treatment of Bayesian optimization for tuning deep learning architectures Perfect for academic and industrial research professionals in the physical sciences, Deep Learning for Physical Scientists: Accelerating Research with Machine Learning will also earn a place in the libraries of industrial researchers who have access to large amounts of data but have yet to learn the techniques to fully exploit that access. Perfect for academic and industrial research professionals in the physical sciences, em style="font-family: Calibri, sans-serif; font-size: 11pt;"Deep Learning for Physical Scientists: Accelerating Research with Machine Learning will also earn a place in the libraries of industrial researchers who have access to large amounts of data but have yet to learn the techniques to fully exploit that access. This book introduces the reader to the transformative techniques involved in deep learning. A range of methodologies are addressed including: •Basic classification and regression with perceptrons •Training algorithms, such as back propagation and stochastic gradient descent and the parallelization of training •Multi-Layer Perceptrons for learning from descriptors, and de-noising data •Recurrent neural networks for learning from sequences •Convolutional neural networks for learning from images •Bayesian optimization for tuning deep learning architectures Each of these areas has direct application to physical science research, and by the end of the book, the reader should feel comfortable enough to select the methodology which is best for their situation, and be able to implement and interpret outcome of the deep learning model. The book is designed to teach researchers to think in new ways, providing them with new avenues to attack problems, and avoid roadblocks within their research. This is achieved through the inclusion of case-study like problems at the end of each chapter, which will give the reader a chance to practice what they have just learnt in a close-to-real-world setting, with example ‘solutions’ provided through an online resource. Market Description This book introduces the reader to the transformative techniques involved in deep learning. A range of methodologies are addressed including: • Basic classification and regression with perceptrons • Training algorithms, such as back propagation and stochastic gradient descent and the parallelization of training • Multi-Layer Perceptrons for learning from descriptors, and de-noising data • Recurrent neural networks for learning from sequences • Convolutional neural networks for learning from images • Bayesian optimization for tuning deep learning architectures Each of these areas has direct application to physical science research, and by the end of the book, the reader should feel comfortable enough to select the methodology which is best for their situation, and be able to implement and interpret outcome of the deep learning model. The book is designed to teach researchers to think in new ways, providing them with new avenues to attack problems, and avoid roadblocks within their research. This is achieved through the inclusion of case-study like problems at the end of each chapter, which will give the reader a chance to practice what they have just learnt in a close-to-real-world setting, with example ‘solutions’ provided through an online resource.

This book constitutes the revised selected papers of the 17th Smoky Mountains Computational Sciences and Engineering Conference, SMC 2020, held in Oak Ridge, TN, USA*, in August 2020. The 36 full papers and 1 short paper presented were carefully reviewed and selected from a total of 94 submissions. The papers are organized in topical sections of computational applications: converged HPC and artificial intelligence; system software: data infrastructure and life cycle; experimental/observational applications: use cases that drive requirements for AI and HPC convergence; deploying computation: on the road to a converged ecosystem; scientific data challenges. *The conference was held virtually due to the COVID-19 pandemic.

The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.