Data Mining in Crystallography

Data Mining in Crystallography PDF Author: D. W. M. Hofmann
Publisher: Springer
ISBN: 3642047599
Category : Science
Languages : en
Pages : 181

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Book Description
Humans have been “manually” extracting patterns from data for centuries, but the increasing volume of data in modern times has called for more automatic approaches. Early methods of identifying patterns in data include Bayes’ theorem (1700s) and Regression analysis (1800s). The proliferation, ubiquity and incre- ing power of computer technology has increased data collection and storage. As data sets have grown in size and complexity, direct hands-on data analysis has - creasingly been augmented with indirect, automatic data processing. Data mining has been developed as the tool for extracting hidden patterns from data, by using computing power and applying new techniques and methodologies for knowledge discovery. This has been aided by other discoveries in computer science, such as Neural networks, Clustering, Genetic algorithms (1950s), Decision trees (1960s) and Support vector machines (1980s). Data mining commonlyinvolves four classes of tasks: • Classi cation: Arranges the data into prede ned groups. For example, an e-mail program might attempt to classify an e-mail as legitimate or spam. Common algorithmsinclude Nearest neighbor,Naive Bayes classi er and Neural network. • Clustering: Is like classi cation but the groups are not prede ned, so the algorithm will try to group similar items together. • Regression: Attempts to nd a function which models the data with the least error. A common method is to use Genetic Programming. • Association rule learning: Searches for relationships between variables. For example, a supermarket might gather data of what each customer buys.

Data Mining in Crystallography

Data Mining in Crystallography PDF Author: D. W. M. Hofmann
Publisher: Springer
ISBN: 3642047599
Category : Science
Languages : en
Pages : 181

Get Book Here

Book Description
Humans have been “manually” extracting patterns from data for centuries, but the increasing volume of data in modern times has called for more automatic approaches. Early methods of identifying patterns in data include Bayes’ theorem (1700s) and Regression analysis (1800s). The proliferation, ubiquity and incre- ing power of computer technology has increased data collection and storage. As data sets have grown in size and complexity, direct hands-on data analysis has - creasingly been augmented with indirect, automatic data processing. Data mining has been developed as the tool for extracting hidden patterns from data, by using computing power and applying new techniques and methodologies for knowledge discovery. This has been aided by other discoveries in computer science, such as Neural networks, Clustering, Genetic algorithms (1950s), Decision trees (1960s) and Support vector machines (1980s). Data mining commonlyinvolves four classes of tasks: • Classi cation: Arranges the data into prede ned groups. For example, an e-mail program might attempt to classify an e-mail as legitimate or spam. Common algorithmsinclude Nearest neighbor,Naive Bayes classi er and Neural network. • Clustering: Is like classi cation but the groups are not prede ned, so the algorithm will try to group similar items together. • Regression: Attempts to nd a function which models the data with the least error. A common method is to use Genetic Programming. • Association rule learning: Searches for relationships between variables. For example, a supermarket might gather data of what each customer buys.

Materials Informatics

Materials Informatics PDF Author: Olexandr Isayev
Publisher: John Wiley & Sons
ISBN: 3527341218
Category : Technology & Engineering
Languages : en
Pages : 304

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Book Description
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.

Methods in Macromolecular Crystallography

Methods in Macromolecular Crystallography PDF Author: North Atlantic Treaty Organization. Scientific Affairs Division
Publisher: IOS Press
ISBN: 9781586030803
Category : Science
Languages : en
Pages : 220

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Book Description
This volume contains 20 papers from two courses ("Methods for Macromolecular Crystallography" and "Chemical Prospective in Crystallography of Molecular Biology") held during the late spring of 2000 in Reice, Italy. The papers discuss crystals, synchrotrons, detector development, data processing, ab initio phasing and high and low resolution, molecular placement, experimental phase measurement, density modification methods, map improvements, interpretation of electron density maps, automatic structure determination, and the dissection of ultra-high resolution structures. c. Book News Inc.

29th Annual Conference of the German Crystallographic Society, March 15–18, 2021, Hamburg, Germany

29th Annual Conference of the German Crystallographic Society, March 15–18, 2021, Hamburg, Germany PDF Author: Deutsches Elektronen-Synchrotron-DESY
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110740222
Category : Science
Languages : en
Pages : 213

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Book Description
Zeitschrift für Kristallographie. Supplement Volume 41 presents the complete Abstracts of all contributions to the 29th Annual Conference of the German Crystallographic Society in Hamburg (Germany) 2021: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.

24th Annual Conference of the German Crystallographic Society, March 14–17, 2016, Stuttgart, Germany

24th Annual Conference of the German Crystallographic Society, March 14–17, 2016, Stuttgart, Germany PDF Author:
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110476622
Category : Science
Languages : en
Pages : 172

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Book Description
Zeitschrift für Kristallographie. Supplement Volume 36 presents the complete Abstracts of all contributions to the 24th Annual Conference of the German Crystallographic Society in Stuttgart (Germany) 2016: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.

Macromolecular Crystallography Protocols, Volume 1

Macromolecular Crystallography Protocols, Volume 1 PDF Author: Sylvie Doublie
Publisher: Springer Science & Business Media
ISBN: 1597452092
Category : Science
Languages : en
Pages : 283

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Book Description
Macromolecular Crystallography Protocols, now in two volumes, examines major developments that have occurred since publication of the acclaimed first edition nearly a decade ago. Volume 1 is composed of detailed protocols for the preparation and optimization of crystals. Volume 2 complements the first volume by addressing laboratory techniques for crystal handling and structural characterization. The volume concludes with a survey of available crystallographic software.

21. Jahrestagung der Deutschen Gesellschaft für Kristallographie; March 2013, Freiberg, Germany

21. Jahrestagung der Deutschen Gesellschaft für Kristallographie; March 2013, Freiberg, Germany PDF Author:
Publisher: Walter de Gruyter
ISBN: 348685898X
Category : Science
Languages : en
Pages : 148

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Book Description
Zeitschrift für Kristallographie. Supplement Volume 33 presents the complete Abstracts of all contributions to the 21rst Annual Conference of the German Crystallographic Society in Freiberg 2013: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Proceedings and Abstracts of international conferences on the interdisciplinary field of crystallography.

Crystallography Made Crystal Clear

Crystallography Made Crystal Clear PDF Author: Gale Rhodes
Publisher: Elsevier
ISBN: 0080455549
Category : Science
Languages : en
Pages : 353

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Book Description
Crystallography Made Crystal Clear makes crystallography accessible to readers who have no prior knowledge of the field or its mathematical basis. This is the most comprehensive and concise reference for beginning Macromolecular crystallographers, written by a leading expert in the field. Rhodes' uses visual and geometric models to help readers understand the mathematics that form the basis of x-ray crystallography. He has invested a great deal of time and effort on World Wide Web tools for users of models, including beginning-level tutorials in molecular modeling on personal computers. Rhodes' personal CMCC Home Page also provides access to tools and links to resources discussed in the text. Most significantly, the final chapter introduces the reader to macromolecular modeling on personal computers-featuring SwissPdbViewer, a free, powerful modeling program now available for PC, Power Macintosh, and Unix computers. This updated and expanded new edition uses attractive four-color art, web tool access for further study, and concise language to explain the basis of X-ray crystallography, increasingly vital in today's research labs. - Helps readers to understand where models come from, so they don't use them blindly andinappropriately - Provides many visual and geometric models for understanding a largely mathematical method - Allows readers to judge whether recently published models are of sufficiently high quality and detail to be useful in their own work - Allows readers to study macromolecular structure independently and in an open-ended fashion on their own computers, without being limited to textbook or journals illustrations - Provides access to web tools in a format that will not go out of date. Links will be updated and added as existing resources change location or are added

Biomolecular Crystallography

Biomolecular Crystallography PDF Author: Bernhard Rupp
Publisher: Garland Science
ISBN: 1134064195
Category : Science
Languages : en
Pages : 832

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Book Description
Synthesizing over thirty years of advances into a comprehensive textbook, Biomolecular Crystallography describes the fundamentals, practices, and applications of protein crystallography. Illustrated in full-color by the author, the text describes mathematical and physical concepts in accessible and accurate language. Biomolecular Crystallography will be a valuable resource for advanced undergraduate and graduate students and practitioners in structural biology, crystallography, and structural bioinformatics.

27th Annual Conference of the German Crystallographic Society, March 25–28, 2019, Leipzig, Germany

27th Annual Conference of the German Crystallographic Society, March 25–28, 2019, Leipzig, Germany PDF Author:
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110657279
Category : Science
Languages : en
Pages : 134

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Book Description
Zeitschrift für Kristallographie. Supplement Volume 39 presents the complete Abstracts of all contributions to the 27th Annual Conference of the German Crystallographic Society in Leipzig (Germany) 2019: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.