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Predicting Material Properties With Machine Learned Interatomic Potentials
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Book Synopsis Reviews in Computational Chemistry, Volume 29 by : Abby L. Parrill
Download or read book Reviews in Computational Chemistry, Volume 29 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2016-04-11 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Modeling Materials by : Ellad B. Tadmor
Download or read book Modeling Materials written by Ellad B. Tadmor and published by Cambridge University Press. This book was released on 2011-11-24 with total page 789 pages. Available in PDF, EPUB and Kindle. Book excerpt: Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.
Book Synopsis Artificial Intelligence for Materials Science by : Yuan Cheng
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.
Book Synopsis Computational Materials Discovery by : Artem Oganov
Download or read book Computational Materials Discovery written by Artem Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
Book Synopsis Machine Learning-Augmented Spectroscopies for Intelligent Materials Design by : Nina Andrejevic
Download or read book Machine Learning-Augmented Spectroscopies for Intelligent Materials Design written by Nina Andrejevic and published by Springer Nature. This book was released on 2022-10-06 with total page 106 pages. Available in PDF, EPUB and Kindle. Book excerpt: The thesis contains several pioneering results at the intersection of state-of-the-art materials characterization techniques and machine learning. The use of machine learning empowers the information extraction capability of neutron and photon spectroscopies. In particular, new knowledge and new physics insights to aid spectroscopic analysis may hold great promise for next-generation quantum technology. As a prominent example, the so-called proximity effect at topological material interfaces promises to enable spintronics without energy dissipation and quantum computing with fault tolerance, yet the characteristic spectral features to identify the proximity effect have long been elusive. The work presented within permits a fine resolution of its spectroscopic features and a determination of the proximity effect which could aid further experiments with improved interpretability. A few novel machine learning architectures are proposed in this thesis work which leverage the case when the data is scarce and utilize the internal symmetry of the system to improve the training quality. The work sheds light on future pathways to apply machine learning to augment experiments.
Book Synopsis A Field Guide to Genetic Programming by :
Download or read book A Field Guide to Genetic Programming written by and published by Lulu.com. This book was released on 2008 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Genetic programming (GP) is a systematic, domain-independent method for getting computers to solve problems automatically starting from a high-level statement of what needs to be done. Using ideas from natural evolution, GP starts from an ooze of random computer programs, and progressively refines them through processes of mutation and sexual recombination, until high-fitness solutions emerge. All this without the user having to know or specify the form or structure of solutions in advance. GP has generated a plethora of human-competitive results and applications, including novel scientific discoveries and patentable inventions. This unique overview of this exciting technique is written by three of the most active scientists in GP. See www.gp-field-guide.org.uk for more information on the book.
Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral
Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Book Synopsis The 21st Century Singularity and Global Futures by : Andrey V. Korotayev
Download or read book The 21st Century Singularity and Global Futures written by Andrey V. Korotayev and published by Springer Nature. This book was released on 2020-01-02 with total page 619 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces a 'Big History' perspective to understand the acceleration of social, technological and economic trends towards a near-term singularity, marking a radical turning point in the evolution of our planet. It traces the emergence of accelerating innovation rates through global history and highlights major historical transformations throughout the evolution of life, humans, and civilization. The authors pursue an interdisciplinary approach, also drawing on concepts from physics and evolutionary biology, to offer potential models of the underlying mechanisms driving this acceleration, along with potential clues on how it might progress. The contributions gathered here are divided into five parts, the first of which studies historical mega-trends in relation to a variety of aspects including technology, population, energy, and information. The second part is dedicated to a variety of models that can help understand the potential mechanisms, and support extrapolation. In turn, the third part explores various potential future scenarios, along with the paths and decisions that are required. The fourth part presents philosophical perspectives on the potential deeper meaning and implications of the trend towards singularity, while the fifth and last part discusses the implications of the Search for Extraterrestrial Intelligence (SETI). Given its scope, the book will appeal to scholars from various disciplines interested in historical trends, technological change and evolutionary processes.
Book Synopsis Machine Learning Meets Quantum Physics by : Kristof T. Schütt
Download or read book Machine Learning Meets Quantum Physics written by Kristof T. Schütt and published by Springer Nature. This book was released on 2020-06-03 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
Book Synopsis Machine Learning for Materials Discovery by : N. M. Anoop Krishnan
Download or read book Machine Learning for Materials Discovery written by N. M. Anoop Krishnan and published by Springer Nature. This book was released on 2024 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Zusammenfassung: Focusing on the fundamentals of machine learning, this book covers broad areas of data-driven modeling, ranging from simple regression to advanced machine learning and optimization methods for applications in materials modeling and discovery. The book explains complex mathematical concepts in a lucid manner to ensure that readers from different materials domains are able to use these techniques successfully. A unique feature of this book is its hands-on aspect--each method presented herein is accompanied by a code that implements the method in open-source platforms such as Python. This book is thus aimed at graduate students, researchers, and engineers to enable the use of data-driven methods for understanding and accelerating the discovery of novel materials
Book Synopsis Practical Methods of Optimization: Constrained optimization by : Roger Fletcher
Download or read book Practical Methods of Optimization: Constrained optimization written by Roger Fletcher and published by . This book was released on 1980 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Gaussian Approximation Potential by : Albert Bartók-Pártay
Download or read book The Gaussian Approximation Potential written by Albert Bartók-Pártay and published by Springer Science & Business Media. This book was released on 2010-07-27 with total page 96 pages. Available in PDF, EPUB and Kindle. Book excerpt: Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.
Book Synopsis Numerical Methods for the Solution of Ill-Posed Problems by : A.N. Tikhonov
Download or read book Numerical Methods for the Solution of Ill-Posed Problems written by A.N. Tikhonov and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 257 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many problems in science, technology and engineering are posed in the form of operator equations of the first kind, with the operator and RHS approximately known. But such problems often turn out to be ill-posed, having no solution, or a non-unique solution, and/or an unstable solution. Non-existence and non-uniqueness can usually be overcome by settling for `generalised' solutions, leading to the need to develop regularising algorithms. The theory of ill-posed problems has advanced greatly since A. N. Tikhonov laid its foundations, the Russian original of this book (1990) rapidly becoming a classical monograph on the topic. The present edition has been completely updated to consider linear ill-posed problems with or without a priori constraints (non-negativity, monotonicity, convexity, etc.). Besides the theoretical material, the book also contains a FORTRAN program library. Audience: Postgraduate students of physics, mathematics, chemistry, economics, engineering. Engineers and scientists interested in data processing and the theory of ill-posed problems.
Book Synopsis Functional materials with Charge Transfer Properties and Their Application in Photoelectric Devices by : Meng Zheng
Download or read book Functional materials with Charge Transfer Properties and Their Application in Photoelectric Devices written by Meng Zheng and published by Frontiers Media SA. This book was released on 2022-12-29 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm by : Sadman Sadeed Omee
Download or read book Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm written by Sadman Sadeed Omee and published by OAE Publishing Inc.. This book was released on 2024-03-02 with total page 24 pages. Available in PDF, EPUB and Kindle. Book excerpt: While crystal structure prediction (CSP) remains a longstanding challenge, we introduce ParetoCSP, a novel algorithm for CSP, which combines a multi-objective genetic algorithm (GA) with a neural network inter-atomic potential model to find energetically optimal crystal structures given chemical compositions. We enhance the updated multi-objective GA (NSGA-III) by incorporating the genotypic age as an independent optimization criterion and employ the M3GNet universal inter-atomic potential to guide the GA search. Compared to GN-OA, a state-of-the-art neural potential-based CSP algorithm, ParetoCSP demonstrated significantly better predictive capabilities, outperforming by a factor of 2.562 across 55 diverse benchmark structures, as evaluated by seven performance metrics. Trajectory analysis of the traversed structures of all algorithms shows that ParetoCSP generated more valid structures than other algorithms, which helped guide the GA to search more effectively for the optimal structures. Our implementation code is available at https://github.com/sadmanomee/ParetoCSP.
Book Synopsis Machine Learning in Materials Science by : Keith T. Butler
Download or read book Machine Learning in Materials Science written by Keith T. Butler and published by American Chemical Society. This book was released on 2022-06-16 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Machine Learning in Modeling and Simulation by : Timon Rabczuk
Download or read book Machine Learning in Modeling and Simulation written by Timon Rabczuk and published by Springer Nature. This book was released on 2023-11-04 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine learning (ML) approaches have been extensively and successfully employed in various areas, like in economics, medical predictions, face recognition, credit card fraud detection, and spam filtering. There is clearly also the potential that ML techniques developed in Engineering and the Sciences will drastically increase the possibilities of analysis and accelerate the design to analysis time. With the use of ML techniques, coupled to conventional methods like finite element and digital twin technologies, new avenues of modeling and simulation can be opened but the potential of these ML techniques needs to still be fully harvested, with the methods developed and enhanced. The objective of this book is to provide an overview of ML in Engineering and the Sciences presenting fundamental theoretical ingredients with a focus on the next generation of computer modeling in Engineering and the Sciences in which the exciting aspects of machine learning are incorporated. The book is of value to any researcher and practitioner interested in research or applications of ML in the areas of scientific modeling and computer aided engineering.
