Download or read book Homology and Machine Learning for Materials Informatics written by Bart Olsthoorn and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book An Introduction to Materials Informatics written by Tongyi Zhang and published by Springer. This book was released on 2024-02-20 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook educates current and future materials workers, engineers, and researchers on Materials Informatics. Volume I serves as an introduction, merging AI, ML, materials science, and engineering. It covers essential topics and algorithms in 11 chapters, including Linear Regression, Neural Networks, and more. Suitable for diverse fields like materials science, physics, and chemistry, it enables quick and easy learning of Materials Informatics for readers without prior AI and ML knowledge.
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 316 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 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 Nanoinformatics written by Isao Tanaka and published by Springer. This book was released on 2018-01-15 with total page 296 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 Materials Informatics and Catalysts Informatics written by Keisuke Takahashi and published by Springer Nature. This book was released on with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Hierarchical Materials Informatics written by Surya R. Kalidindi and published by Elsevier. This book was released on 2015-08-06 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: Custom design, manufacture, and deployment of new high performance materials for advanced technologies is critically dependent on the availability of invertible, high fidelity, structure-property-processing (SPP) linkages. Establishing these linkages presents a major challenge because of the need to cover unimaginably large dimensional spaces. Hierarchical Materials Informatics addresses objective, computationally efficient, mining of large ensembles of experimental and modeling datasets to extract this core materials knowledge. Furthermore, it aims to organize and present this high value knowledge in highly accessible forms to end users engaged in product design and design for manufacturing efforts. As such, this emerging field has a pivotal role in realizing the goals outlined in current strategic national initiatives such as the Materials Genome Initiative (MGI) and the Advanced Manufacturing Partnership (AMP). This book presents the foundational elements of this new discipline as it relates to the design, development, and deployment of hierarchical materials critical to advanced technologies. Addresses a critical gap in new materials research and development by presenting a rigorous statistical framework for the quantification of microstructure Contains several case studies illustrating the use of modern data analytic tools on microstructure datasets (both experimental and modeling)
Download or read book An Introduction to Materials Informatics written by 张统一 and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Hyperordered Structures in Materials written by Koichi Hayashi and published by Springer Nature. This book was released on 2023-10-25 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces characterizations of hyperordered structures using latest quantum beam technologies, the advanced theoretical methods for understanding the roles of the structures, and the state-of-the-arts materials containing the structures. In this book, the authors focus on the importance of defect complexes to improve functionality of crystals and that of orders of network structures to improve functionality of glass materials. These features can be regarded as interphases between perfect crystals and perfect amorphous, and they are the key factor for the evolution of materials science to a new dimension. The authors call such interphases "hyperordered structures" in this book. This is the first book that comprehensively summarizes glass science, defect science, and quantum beam science. It is valuable not only for active researchers in industry and academia but also graduate students.
Download or read book Machine Learning for Health Informatics written by Andreas Holzinger and published by Springer. This book was released on 2016-12-09 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine learning (ML) is the fastest growing field in computer science, and Health Informatics (HI) is amongst the greatest application challenges, providing future benefits in improved medical diagnoses, disease analyses, and pharmaceutical development. However, successful ML for HI needs a concerted effort, fostering integrative research between experts ranging from diverse disciplines from data science to visualization. Tackling complex challenges needs both disciplinary excellence and cross-disciplinary networking without any boundaries. Following the HCI-KDD approach, in combining the best of two worlds, it is aimed to support human intelligence with machine intelligence. This state-of-the-art survey is an output of the international HCI-KDD expert network and features 22 carefully selected and peer-reviewed chapters on hot topics in machine learning for health informatics; they discuss open problems and future challenges in order to stimulate further research and international progress in this field.
Download or read book Towards Integrative Machine Learning and Knowledge Extraction written by Andreas Holzinger and published by Springer. This book was released on 2017-10-27 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: The BIRS Workshop “Advances in Interactive Knowledge Discovery and Data Mining in Complex and Big Data Sets” (15w2181), held in July 2015 in Banff, Canada, was dedicated to stimulating a cross-domain integrative machine-learning approach and appraisal of “hot topics” toward tackling the grand challenge of reaching a level of useful and useable computational intelligence with a focus on real-world problems, such as in the health domain. This encompasses learning from prior data, extracting and discovering knowledge, generalizing the results, fighting the curse of dimensionality, and ultimately disentangling the underlying explanatory factors in complex data, i.e., to make sense of data within the context of the application domain. The workshop aimed to contribute advancements in promising novel areas such as at the intersection of machine learning and topological data analysis. History has shown that most often the overlapping areas at intersections of seemingly disparate fields are key for the stimulation of new insights and further advances. This is particularly true for the extremely broad field of machine learning.
Download or read book Analysis Of Biological Data A Soft Computing Approach written by Sanghamitra Bandyopadhyay and published by World Scientific. This book was released on 2007-09-03 with total page 353 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bioinformatics, a field devoted to the interpretation and analysis of biological data using computational techniques, has evolved tremendously in recent years due to the explosive growth of biological information generated by the scientific community. Soft computing is a consortium of methodologies that work synergistically and provides, in one form or another, flexible information processing capabilities for handling real-life ambiguous situations. Several research articles dealing with the application of soft computing tools to bioinformatics have been published in the recent past; however, they are scattered in different journals, conference proceedings and technical reports, thus causing inconvenience to readers, students and researchers.This book, unique in its nature, is aimed at providing a treatise in a unified framework, with both theoretical and experimental results, describing the basic principles of soft computing and demonstrating the various ways in which they can be used for analyzing biological data in an efficient manner. Interesting research articles from eminent scientists around the world are brought together in a systematic way such that the reader will be able to understand the issues and challenges in this domain, the existing ways of tackling them, recent trends, and future directions. This book is the first of its kind to bring together two important research areas, soft computing and bioinformatics, in order to demonstrate how the tools and techniques in the former can be used for efficiently solving several problems in the latter.
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 Homology Modeling written by Andrew J. W. Orry and published by Humana Press. This book was released on 2012-02-10 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: Knowledge about protein tertiary structure can guide experiments, assist in the understanding of structure-function relationships, and aid the design of new therapeutics for disease. Homology modeling is an in silico method that predicts the tertiary structure of an amino acid sequence based on a homologous experimentally determined structure. In, Homology Modelling: Methods and Protocols experts in the field describe each homology modeling step from first principles, provide case studies for challenging modeling targets and describe methods for the prediction of how other molecules such as drugs can interact with the protein. Written in the highly successful Methods in Molecular BiologyTM series format, the chapters include the kind of detailed description and implementation advice that is crucial for getting optimal results in the laboratory. Thorough and intuitive, Homology Modelling: Methods and Protocols guides scientists in the available homology modeling methods.
Download or read book The Structure and Stability of Persistence Modules written by Frédéric Chazal and published by Springer. This book was released on 2016-10-08 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a comprehensive treatment of the theory of persistence modules over the real line. It presents a set of mathematical tools to analyse the structure and to establish the stability of such modules, providing a sound mathematical framework for the study of persistence diagrams. Completely self-contained, this brief introduces the notion of persistence measure and makes extensive use of a new calculus of quiver representations to facilitate explicit computations. Appealing to both beginners and experts in the subject, The Structure and Stability of Persistence Modules provides a purely algebraic presentation of persistence, and thus complements the existing literature, which focuses mainly on topological and algorithmic aspects.
Download or read book Computational Homology written by Tomasz Kaczynski and published by Springer Science & Business Media. This book was released on 2006-04-18 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homology is a powerful tool used by mathematicians to study the properties of spaces and maps that are insensitive to small perturbations. This book uses a computer to develop a combinatorial computational approach to the subject. The core of the book deals with homology theory and its computation. Following this is a section containing extensions to further developments in algebraic topology, applications to computational dynamics, and applications to image processing. Included are exercises and software that can be used to compute homology groups and maps. The book will appeal to researchers and graduate students in mathematics, computer science, engineering, and nonlinear dynamics.
Download or read book Artificial Intelligence and Machine Learning in Drug Design and Development written by Abhirup Khanna and published by John Wiley & Sons. This book was released on 2024-07-18 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is a comprehensive guide that explores the use of artificial intelligence and machine learning in drug discovery and development covering a range of topics, including the use of molecular modeling, docking, identifying targets, selecting compounds, and optimizing drugs. The intersection of Artificial Intelligence (AI) and Machine Learning (ML) within the field of drug design and development represents a pivotal moment in the history of healthcare and pharmaceuticals. The remarkable synergy between cutting-edge technology and the life sciences has ushered in a new era of possibilities, offering unprecedented opportunities, formidable challenges, and a tantalizing glimpse into the future of medicine. AI can be applied to all the key areas of the pharmaceutical industry, such as drug discovery and development, drug repurposing, and improving productivity within a short period. Contemporary methods have shown promising results in facilitating the discovery of drugs to target different diseases. Moreover, AI helps in predicting the efficacy and safety of molecules and gives researchers a much broader chemical pallet for the selection of the best molecules for drug testing and delivery. In this context, drug repurposing is another important topic where AI can have a substantial impact. With the vast amount of clinical and pharmaceutical data available to date, AI algorithms find suitable drugs that can be repurposed for alternative use in medicine. This book is a comprehensive exploration of this dynamic and rapidly evolving field. In an era where precision and efficiency are paramount in drug discovery, AI and ML have emerged as transformative tools, reshaping the way we identify, design, and develop pharmaceuticals. This book is a testament to the profound impact these technologies have had and will continue to have on the pharmaceutical industry, healthcare, and ultimately, patient well-being. The editors of this volume have assembled a distinguished group of experts, researchers, and thought leaders from both the AI, ML, and pharmaceutical domains. Their collective knowledge and insights illuminate the multifaceted landscape of AI and ML in drug design and development, offering a roadmap for navigating its complexities and harnessing its potential. In each section, readers will find a rich tapestry of knowledge, case studies, and expert opinions, providing a 360-degree view of AI and ML’s role in drug design and development. Whether you are a researcher, scientist, industry professional, policymaker, or simply curious about the future of medicine, this book offers 19 state-of-the-art chapters providing valuable insights and a compass to navigate the exciting journey ahead. Audience The book is a valuable resource for a wide range of professionals in the pharmaceutical and allied industries including researchers, scientists, engineers, and laboratory workers in the field of drug discovery and development, who want to learn about the latest techniques in machine learning and AI, as well as information technology professionals who are interested in the application of machine learning and artificial intelligence in drug development.
