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Author : Norbert Huber,Surya R. Kalidindi,Benjamin Klusemann,Christian Johannes Cyron
Publisher : Frontiers Media SA
Page : 235 pages
File Size : 48,7 Mb
Release : 2020-04-22
Category : Electronic
ISBN : 9782889636518
Author : Stefan Sandfeld
Publisher : Springer
Page : 0 pages
File Size : 46,9 Mb
Release : 2023-12-05
Category : Technology & Engineering
ISBN : 3031465644
This text covers all of the data science, machine learning, and deep learning topics relevant to materials science and engineering, accompanied by numerous examples and applications. Almost all methods and algorithms introduced are implemented “from scratch” using Python and NumPy. The book starts with an introduction to statistics and probabilities, explaining important concepts such as random variables and probability distributions, Bayes’ theorem and correlations, sampling techniques, and exploratory data analysis, and puts them in the context of materials science and engineering. Therefore, it serves as a valuable primer for both undergraduate and graduate students, as well as a review for research scientists and practicing engineers. The second part provides an in-depth introduction of (statistical) machine learning. It begins with outlining fundamental concepts and proceeds to explore a variety of supervised learning techniques for regression and classification, including advanced methods such as kernel regression and support vector machines. The section on unsupervised learning emphasizes principal component analysis, and also covers manifold learning (t-SNE and UMAP) and clustering techniques. Additionally, feature engineering, feature importance, and cross-validation are introduced. The final part on neural networks and deep learning aims to promote an understanding of these methods and dispel misconceptions that they are a “black box”. The complexity gradually increases until fully connected networks can be implemented. Advanced techniques and network architectures, including GANs, are implemented “from scratch” using Python and NumPy, which facilitates a comprehensive understanding of all the details and enables the user to conduct their own experiments in Deep Learning.
Author : Olexandr Isayev,Alexander Tropsha,Stefano Curtarolo
Publisher : John Wiley & Sons
Page : 304 pages
File Size : 55,7 Mb
Release : 2019-12-04
Category : Technology & Engineering
ISBN : 9783527341214
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.
Author : Chandrika Kamath,Ya Ju Fan
Publisher : Elsevier Inc. Chapters
Page : 542 pages
File Size : 42,7 Mb
Release : 2013-07-10
Category : Technology & Engineering
ISBN : 9780128059326
Data mining is the process of uncovering patterns, associations, anomalies, and statistically significant structures and events in data. It borrows and builds on ideas from many disciplines, ranging from statistics to machine learning, mathematical optimization, and signal and image processing. Data mining techniques are becoming an integral part of scientific endeavors in many application domains, including astronomy, bioinformatics, chemistry, materials science, climate, fusion, and combustion. In this chapter, we provide a brief introduction to the data mining process and some of the algorithms used in extracting information from scientific data sets.
Author : Mohammed J. Zaki,Wagner Meira, Jr
Publisher : Cambridge University Press
Page : 779 pages
File Size : 42,6 Mb
Release : 2020-01-30
Category : Business & Economics
ISBN : 9781108473989
New to the second edition of this advanced text are several chapters on regression, including neural networks and deep learning.
Author : Parvathi Chundi,Venkataramana Gadhamshetty,Bharat K. Jasthi,Carol Lushbough
Publisher : CRC Press
Page : 249 pages
File Size : 49,7 Mb
Release : 2023-11-13
Category : Technology & Engineering
ISBN : 9781000987430
Data science and machine learning (ML) methods are increasingly being used to transform the way research is being conducted in materials science to enable new discoveries and design new materials. For any materials science researcher or student, it may be daunting to figure out if ML techniques are useful for them or, if so, which ones are applicable in their individual contexts, and how to study the effectiveness of these methods systematically. KEY FEATURES • Provides broad coverage of data science and ML fundamentals to materials science researchers so that they can confidently leverage these techniques in their research projects. • Offers introductory material in topics such as ML, data integration, and 2D materials. • Provides in-depth coverage of current ML methods for validating 2D materials using both experimental and simulation data, researching and discovering new 2D materials, and enhancing ML methods with physical properties of materials. • Discusses customized ML methods for 2D materials data and applications and high-throughput data acquisition. • Describes several case studies illustrating how ML approaches are currently leading innovations in the discovery, development, manufacturing, and deployment of 2D materials needed for strengthening industrial products. • Gives future trends in ML for 2D materials, explainable AI, and dealing with extremely large and small, diverse datasets. Aimed at materials science researchers, this book allows readers to quickly, yet thoroughly, learn the ML and AI concepts needed to ascertain the applicability of ML methods in their research.
Author : Igor Kononenko,Matjaz Kukar
Publisher : Horwood Publishing
Page : 484 pages
File Size : 49,6 Mb
Release : 2007-04-30
Category : Computers
ISBN : 1904275214
Good data mining practice for business intelligence (the art of turning raw software into meaningful information) is demonstrated by the many new techniques and developments in the conversion of fresh scientific discovery into widely accessible software solutions. Written as an introduction to the main issues associated with the basics of machine learning and the algorithms used in data mining, this text is suitable foradvanced undergraduates, postgraduates and tutors in a wide area of computer science and technology, as well as researchers looking to adapt various algorithms for particular data mining tasks. A valuable addition to libraries and bookshelves of the many companies who are using the principles of data mining to effectively deliver solid business and industry solutions.
Author : Keith T. Butler,Felipe Oviedo,Pieremanuele Canepa
Publisher : American Chemical Society
Page : 176 pages
File Size : 50,7 Mb
Release : 2022-06-16
Category : Technology & Engineering
ISBN : 9780841299467
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.
Author : Mohammed J. Zaki,Wagner Meira
Publisher : Cambridge University Press
Page : 607 pages
File Size : 40,6 Mb
Release : 2014-05-12
Category : Computers
ISBN : 9780521766333
A comprehensive overview of data mining from an algorithmic perspective, integrating related concepts from machine learning and statistics.
Author : Claude Sammut,Geoffrey I. Webb
Publisher : Springer Science & Business Media
Page : 1061 pages
File Size : 51,5 Mb
Release : 2011-03-28
Category : Computers
ISBN : 9780387307688
This comprehensive encyclopedia, in A-Z format, provides easy access to relevant information for those seeking entry into any aspect within the broad field of Machine Learning. Most of the entries in this preeminent work include useful literature references.
Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 480 pages
File Size : 45,6 Mb
Release : 2016-03-09
Category : Science
ISBN : 9781119157564
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
Author : Turab Lookman,Stephan Eidenbenz,Frank Alexander,Cris Barnes
Publisher : Springer
Page : 256 pages
File Size : 44,5 Mb
Release : 2018-09-22
Category : Science
ISBN : 9783319994659
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.
Author : Soumen Chakrabarti,Richard E. Neapolitan,Dorian Pyle,Mamdouh Refaat,Markus Schneider,Toby J. Teorey,Ian H. Witten,Earl Cox,Eibe Frank,Ralf Hartmut Güting,Jiawei Han,Xia Jiang,Micheline Kamber,Sam S. Lightstone,Thomas P. Nadeau
Publisher : Morgan Kaufmann
Page : 477 pages
File Size : 55,8 Mb
Release : 2008-10-31
Category : Computers
ISBN : 9780080877884
This book brings all of the elements of data mining together in a single volume, saving the reader the time and expense of making multiple purchases. It consolidates both introductory and advanced topics, thereby covering the gamut of data mining and machine learning tactics ? from data integration and pre-processing, to fundamental algorithms, to optimization techniques and web mining methodology. The proposed book expertly combines the finest data mining material from the Morgan Kaufmann portfolio. Individual chapters are derived from a select group of MK books authored by the best and brightest in the field. These chapters are combined into one comprehensive volume in a way that allows it to be used as a reference work for those interested in new and developing aspects of data mining. This book represents a quick and efficient way to unite valuable content from leading data mining experts, thereby creating a definitive, one-stop-shopping opportunity for customers to receive the information they would otherwise need to round up from separate sources. Chapters contributed by various recognized experts in the field let the reader remain up to date and fully informed from multiple viewpoints. Presents multiple methods of analysis and algorithmic problem-solving techniques, enhancing the reader’s technical expertise and ability to implement practical solutions. Coverage of both theory and practice brings all of the elements of data mining together in a single volume, saving the reader the time and expense of making multiple purchases.
Author : Yuan Cheng,Tian Wang,Gang Zhang
Publisher : Springer Nature
Page : 231 pages
File Size : 50,7 Mb
Release : 2021-03-26
Category : Technology & Engineering
ISBN : 9783030683108
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.
Author : Ian H. Witten,Eibe Frank,Mark A. Hall
Publisher : Elsevier
Page : 665 pages
File Size : 55,7 Mb
Release : 2011-02-03
Category : Computers
ISBN : 9780080890364
Data Mining: Practical Machine Learning Tools and Techniques, Third Edition, offers a thorough grounding in machine learning concepts as well as practical advice on applying machine learning tools and techniques in real-world data mining situations. This highly anticipated third edition of the most acclaimed work on data mining and machine learning will teach you everything you need to know about preparing inputs, interpreting outputs, evaluating results, and the algorithmic methods at the heart of successful data mining. Thorough updates reflect the technical changes and modernizations that have taken place in the field since the last edition, including new material on Data Transformations, Ensemble Learning, Massive Data Sets, Multi-instance Learning, plus a new version of the popular Weka machine learning software developed by the authors. Witten, Frank, and Hall include both tried-and-true techniques of today as well as methods at the leading edge of contemporary research. The book is targeted at information systems practitioners, programmers, consultants, developers, information technology managers, specification writers, data analysts, data modelers, database R&D professionals, data warehouse engineers, data mining professionals. The book will also be useful for professors and students of upper-level undergraduate and graduate-level data mining and machine learning courses who want to incorporate data mining as part of their data management knowledge base and expertise. Provides a thorough grounding in machine learning concepts as well as practical advice on applying the tools and techniques to your data mining projects Offers concrete tips and techniques for performance improvement that work by transforming the input or output in machine learning methods Includes downloadable Weka software toolkit, a collection of machine learning algorithms for data mining tasks—in an updated, interactive interface. Algorithms in toolkit cover: data pre-processing, classification, regression, clustering, association rules, visualization
