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New to the second edition of this advanced text are several chapters on regression, including neural networks and deep learning.
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.
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
A comprehensive overview of data mining from an algorithmic perspective, integrating related concepts from machine learning and statistics.
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.
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.
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.
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