Data Mining In Crystallography
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Data Mining In Crystallography
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Author : D. W. M. Hofmann
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-11-26
Data Mining In Crystallography written by D. W. M. Hofmann and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-11-26 with Science categories.
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
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Author : Detlef W. M. Hofmann
language : en
Publisher:
Release Date : 2010-04-17
Data Mining In Crystallography written by Detlef W. M. Hofmann and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-04-17 with categories.
24th Annual Conference Of The German Crystallographic Society March 14 17 2016 Stuttgart Germany
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Author :
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2016-03-07
24th Annual Conference Of The German Crystallographic Society March 14 17 2016 Stuttgart Germany written by and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-07 with Science categories.
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.
Materials Informatics
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Author : Olexandr Isayev
language : en
Publisher: John Wiley & Sons
Release Date : 2019-12-04
Materials Informatics written by Olexandr Isayev and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-04 with Technology & Engineering categories.
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
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Author : North Atlantic Treaty Organization. Scientific Affairs Division
language : en
Publisher: IOS Press
Release Date : 2001
Methods In Macromolecular Crystallography written by North Atlantic Treaty Organization. Scientific Affairs Division and has been published by IOS Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Science categories.
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.
23rd Annual Conference Of The German Crystallographic Society March 16 19 2015 G Ttingen Germany
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Author :
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2015-04-28
23rd Annual Conference Of The German Crystallographic Society March 16 19 2015 G Ttingen Germany written by and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-28 with Science categories.
Zeitschrift für Kristallographie. Supplement Volume 35 presents the complete Abstracts of all contributions to the 23rd Annual Conference of the German Crystallographic Society in Göttingen (Germany) 2015: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.
27th Annual Conference Of The German Crystallographic Society March 25 28 2019 Leipzig Germany
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Author :
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2019-03-18
27th Annual Conference Of The German Crystallographic Society March 25 28 2019 Leipzig Germany written by and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-18 with Science categories.
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.
22nd Annual Conference Of The German Crystallographic Society March 2014 Berlin Germany
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Author :
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2014-09-11
22nd Annual Conference Of The German Crystallographic Society March 2014 Berlin Germany written by and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-11 with Science categories.
Zeitschrift für Kristallographie. Supplement Volume 34 presents the complete Abstracts of all contributions to the 22nd Annual Conference of the German Crystallographic Society in Berlin 2014: - Celebration of the “International Year of Crystallography 2014” - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.
21st Century Challenges In Chemical Crystallography I
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Author : D. Michael P. Mingos
language : en
Publisher: Springer Nature
Release Date : 2021-01-20
21st Century Challenges In Chemical Crystallography I written by D. Michael P. Mingos and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-20 with Science categories.
This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely “watch” chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding. The volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. Postgraduate students entering the field will benefit from a historical introduction to the subject and a description of those techniques which are currently used. Since X-ray crystallography is used so widely in modern chemistry it will serve to alert senior chemists to those developments which will become routine in coming decades. It will also be of interest to the broad community of computational chemists who study chemical systems.
29th Annual Conference Of The German Crystallographic Society March 15 18 2021 Hamburg Germany
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Author : Deutsches Elektronen-Synchrotron-DESY
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-04-19
29th Annual Conference Of The German Crystallographic Society March 15 18 2021 Hamburg Germany written by Deutsches Elektronen-Synchrotron-DESY and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-04-19 with Science categories.
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.