Download or read book Machine Learning for Materials Discovery written by N. M. Anoop Krishnan and published by Springer Nature. This book was released on with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Artificial Intelligence for Materials Science written by Yuan Cheng and published by Springer Nature. This book was released on 2021-03-26 with total page 231 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Machine Learning in Materials Science written by Keith T. Butler and published by American Chemical Society. This book was released on 2022-06-16 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine Learning for Materials Science provides the fundamentals and useful insight into where Machine Learning (ML) will have the greatest impact for the materials science researcher. This digital primer provides example methods for ML applied to experiments and simulations, including the early stages of building an ML solution for a materials science problem, concentrating on where and how to get data and some of the considerations when choosing an approach. The authors demonstrate how to build more robust models, how to make sure that your colleagues trust the results, and how to use ML to accelerate or augment simulations, by introducing methods in which ML can be applied to analyze and process experimental data. They also cover how to build integrated closed-loop experiments where ML is used to plan the course of a materials optimization experiment and how ML can be utilized in the discovery of materials on computers.

Download or read book Materials Discovery and Design written by Turab Lookman and published by Springer. This book was released on 2018-09-22 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the current status, challenges and future directions of data-driven materials discovery and design. It presents the analysis and learning from data as a key theme in many science and cyber related applications. The challenging open questions as well as future directions in the application of data science to materials problems are sketched. Computational and experimental facilities today generate vast amounts of data at an unprecedented rate. The book gives guidance to discover new knowledge that enables materials innovation to address grand challenges in energy, environment and security, the clearer link needed between the data from these facilities and the theory and underlying science. The role of inference and optimization methods in distilling the data and constraining predictions using insights and results from theory is key to achieving the desired goals of real time analysis and feedback. Thus, the importance of this book lies in emphasizing that the full value of knowledge driven discovery using data can only be realized by integrating statistical and information sciences with materials science, which is increasingly dependent on high throughput and large scale computational and experimental data gathering efforts. This is especially the case as we enter a new era of big data in materials science with the planning of future experimental facilities such as the Linac Coherent Light Source at Stanford (LCLS-II), the European X-ray Free Electron Laser (EXFEL) and MaRIE (Matter Radiation in Extremes), the signature concept facility from Los Alamos National Laboratory. These facilities are expected to generate hundreds of terabytes to several petabytes of in situ spatially and temporally resolved data per sample. The questions that then arise include how we can learn from the data to accelerate the processing and analysis of reconstructed microstructure, rapidly map spatially resolved properties from high throughput data, devise diagnostics for pattern detection, and guide experiments towards desired targeted properties. The authors are an interdisciplinary group of leading experts who bring the excitement of the nascent and rapidly emerging field of materials informatics to the reader.

Download or read book Computational Materials Discovery written by Artem Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.

Download or read book Nanoinformatics written by Isao Tanaka and published by Springer. This book was released on 2018-01-15 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which “big-data” generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering.

Download or read book Accelerated Materials Discovery written by Phil De Luna and published by Walter de Gruyter GmbH & Co KG. This book was released on 2022-02-21 with total page 215 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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).

Download or read book Accelerated Materials Discovery written by Phil De Luna and published by Walter de Gruyter GmbH & Co KG. This book was released on 2022-02-21 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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).

Download or read book Information Science for Materials Discovery and Design written by Turab Lookman and published by Springer. This book was released on 2015-12-12 with total page 307 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with an information-driven approach to plan materials discovery and design, iterative learning. The authors present contrasting but complementary approaches, such as those based on high throughput calculations, combinatorial experiments or data driven discovery, together with machine-learning methods. Similarly, statistical methods successfully applied in other fields, such as biosciences, are presented. The content spans from materials science to information science to reflect the cross-disciplinary nature of the field. A perspective is presented that offers a paradigm (codesign loop for materials design) to involve iteratively learning from experiments and calculations to develop materials with optimum properties. Such a loop requires the elements of incorporating domain materials knowledge, a database of descriptors (the genes), a surrogate or statistical model developed to predict a given property with uncertainties, performing adaptive experimental design to guide the next experiment or calculation and aspects of high throughput calculations as well as experiments. The book is about manufacturing with the aim to halving the time to discover and design new materials. Accelerating discovery relies on using large databases, computation, and mathematics in the material sciences in a manner similar to the way used to in the Human Genome Initiative. Novel approaches are therefore called to explore the enormous phase space presented by complex materials and processes. To achieve the desired performance gains, a predictive capability is needed to guide experiments and computations in the most fruitful directions by reducing not successful trials. Despite advances in computation and experimental techniques, generating vast arrays of data; without a clear way of linkage to models, the full value of data driven discovery cannot be realized. Hence, along with experimental, theoretical and computational materials science, we need to add a “fourth leg’’ to our toolkit to make the “Materials Genome'' a reality, the science of Materials Informatics.

Download or read book Reviews in Computational Chemistry Volume 29 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2016-04-11 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Download or read book Hands On Mathematics for Deep Learning written by Jay Dawani and published by Packt Publishing Ltd. This book was released on 2020-06-12 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive guide to getting well-versed with the mathematical techniques for building modern deep learning architectures Key FeaturesUnderstand linear algebra, calculus, gradient algorithms, and other concepts essential for training deep neural networksLearn the mathematical concepts needed to understand how deep learning models functionUse deep learning for solving problems related to vision, image, text, and sequence applicationsBook Description Most programmers and data scientists struggle with mathematics, having either overlooked or forgotten core mathematical concepts. This book uses Python libraries to help you understand the math required to build deep learning (DL) models. You'll begin by learning about core mathematical and modern computational techniques used to design and implement DL algorithms. This book will cover essential topics, such as linear algebra, eigenvalues and eigenvectors, the singular value decomposition concept, and gradient algorithms, to help you understand how to train deep neural networks. Later chapters focus on important neural networks, such as the linear neural network and multilayer perceptrons, with a primary focus on helping you learn how each model works. As you advance, you will delve into the math used for regularization, multi-layered DL, forward propagation, optimization, and backpropagation techniques to understand what it takes to build full-fledged DL models. Finally, you’ll explore CNN, recurrent neural network (RNN), and GAN models and their application. By the end of this book, you'll have built a strong foundation in neural networks and DL mathematical concepts, which will help you to confidently research and build custom models in DL. What you will learnUnderstand the key mathematical concepts for building neural network modelsDiscover core multivariable calculus conceptsImprove the performance of deep learning models using optimization techniquesCover optimization algorithms, from basic stochastic gradient descent (SGD) to the advanced Adam optimizerUnderstand computational graphs and their importance in DLExplore the backpropagation algorithm to reduce output errorCover DL algorithms such as convolutional neural networks (CNNs), sequence models, and generative adversarial networks (GANs)Who this book is for This book is for data scientists, machine learning developers, aspiring deep learning developers, or anyone who wants to understand the foundation of deep learning by learning the math behind it. Working knowledge of the Python programming language and machine learning basics is required.

Download or read book Machine Learning and Knowledge Discovery for Engineering Systems Health Management written by Ashok N. Srivastava and published by CRC Press. This book was released on 2016-04-19 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents state-of-the-art tools and techniques for automatically detecting, diagnosing, and predicting the effects of adverse events in an engineered system. It emphasizes the importance of these techniques in managing the intricate interactions within and between engineering systems to maintain a high degree of reliability. Reflecting the interdisciplinary nature of the field, the book explains how the fundamental algorithms and methods of both physics-based and data-driven approaches effectively address systems health management in application areas such as data centers, aircraft, and software systems.

Download or read book Machine Learning in Chemistry written by Jon Paul Janet and published by American Chemical Society. This book was released on 2020-05-28 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important

Download or read book Materials Informatics written by Olexandr Isayev and published by John Wiley & Sons. This book was released on 2019-12-04 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others. -Bridges the gap between materials science and informatics -Covers all the known methodologies and applications of materials informatics -Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials -Examines the state-of-the-art software and tools being used today Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics.

Download or read book Machine Learning written by Kevin P. Murphy and published by MIT Press. This book was released on 2012-08-24 with total page 1102 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive introduction to machine learning that uses probabilistic models and inference as a unifying approach. Today's Web-enabled deluge of electronic data calls for automated methods of data analysis. Machine learning provides these, developing methods that can automatically detect patterns in data and then use the uncovered patterns to predict future data. This textbook offers a comprehensive and self-contained introduction to the field of machine learning, based on a unified, probabilistic approach. The coverage combines breadth and depth, offering necessary background material on such topics as probability, optimization, and linear algebra as well as discussion of recent developments in the field, including conditional random fields, L1 regularization, and deep learning. The book is written in an informal, accessible style, complete with pseudo-code for the most important algorithms. All topics are copiously illustrated with color images and worked examples drawn from such application domains as biology, text processing, computer vision, and robotics. Rather than providing a cookbook of different heuristic methods, the book stresses a principled model-based approach, often using the language of graphical models to specify models in a concise and intuitive way. Almost all the models described have been implemented in a MATLAB software package—PMTK (probabilistic modeling toolkit)—that is freely available online. The book is suitable for upper-level undergraduates with an introductory-level college math background and beginning graduate students.

Download or read book Application of Artificial Intelligence in New Materials Discovery written by Inamuddin and published by Materials Research Forum LLC. This book was released on 2023-07-05 with total page 147 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is concerned with the use of Artificial Intelligence in the discovery, production and application of new engineering materials. Topics covered include nano-robots. data mining, solar energy systems, materials genomics, polymer manufacturing, and energy conversion issues. Keywords: Artificial Intelligence, Mathematical Models, Machine Learning, Artificial Neural Networks, Bayesian Analysis, Vector Machines, Heuristics, Crystal Structure, Component Prediction, Process Optimization, Density Functional Theory, Monitoring, Classification, Nano-Robots, Data Mining, Solar Photovoltaics, Renewable Energy Systems, Alternative Energy Sources, Material Genomics, Polymer Manufacturing, Energy Conversion.

Download or read book Knowledge Guided Machine Learning written by Anuj Karpatne and published by CRC Press. This book was released on 2022-08-15 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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