Bayesian Optimization For Materials Science

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Bayesian Optimization For Materials Science

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Author : Daniel Packwood
language : en
Publisher: Springer
Release Date : 2017-10-04

Bayesian Optimization For Materials Science written by Daniel Packwood and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-04 with Technology & Engineering categories.

This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science.Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While research in these directions has been reported in high-profile journals, until now there has been no textbook aimed specifically at materials scientists who wish to incorporate Bayesian optimization into their own research. This book will be accessible to researchers and students in materials science who have a basic background in calculus and linear algebra.

Machine Learning Meets Quantum Physics

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Author : Kristof T. Schütt
language : en
Publisher: Springer Nature
Release Date : 2020-06-03

Machine Learning Meets Quantum Physics written by Kristof T. Schütt and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-03 with Science categories.

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.

Machine Learning And Data Mining In Materials Science

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Author : Norbert Huber
language : en
Publisher: Frontiers Media SA
Release Date : 2020-04-22

Machine Learning And Data Mining In Materials Science written by Norbert Huber and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-22 with categories.

Bayesian Optimization

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Author : Roman Garnett
language : en
Publisher: Cambridge University Press
Release Date : 2023-02-09

Bayesian Optimization written by Roman Garnett and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-09 with Computers categories.

Bayesian optimization is a methodology for optimizing expensive objective functions that has proven success in the sciences, engineering, and beyond. This timely text provides a self-contained and comprehensive introduction to the subject, starting from scratch and carefully developing all the key ideas along the way. This bottom-up approach illuminates unifying themes in the design of Bayesian optimization algorithms and builds a solid theoretical foundation for approaching novel situations. The core of the book is divided into three main parts, covering theoretical and practical aspects of Gaussian process modeling, the Bayesian approach to sequential decision making, and the realization and computation of practical and effective optimization policies. Following this foundational material, the book provides an overview of theoretical convergence results, a survey of notable extensions, a comprehensive history of Bayesian optimization, and an extensive annotated bibliography of applications.

Information Science For Materials Discovery And Design

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Author : Turab Lookman
language : en
Publisher: Springer
Release Date : 2015-12-12

Information Science For Materials Discovery And Design written by Turab Lookman and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-12-12 with Technology & Engineering categories.

This book deals with an information-driven approach to plan materials discovery and design, iterative learning. The authors present contrasting but complementary approaches, such as those based on high throughput calculations, combinatorial experiments or data driven discovery, together with machine-learning methods. Similarly, statistical methods successfully applied in other fields, such as biosciences, are presented. The content spans from materials science to information science to reflect the cross-disciplinary nature of the field. A perspective is presented that offers a paradigm (codesign loop for materials design) to involve iteratively learning from experiments and calculations to develop materials with optimum properties. Such a loop requires the elements of incorporating domain materials knowledge, a database of descriptors (the genes), a surrogate or statistical model developed to predict a given property with uncertainties, performing adaptive experimental design to guide the next experiment or calculation and aspects of high throughput calculations as well as experiments. The book is about manufacturing with the aim to halving the time to discover and design new materials. Accelerating discovery relies on using large databases, computation, and mathematics in the material sciences in a manner similar to the way used to in the Human Genome Initiative. Novel approaches are therefore called to explore the enormous phase space presented by complex materials and processes. To achieve the desired performance gains, a predictive capability is needed to guide experiments and computations in the most fruitful directions by reducing not successful trials. Despite advances in computation and experimental techniques, generating vast arrays of data; without a clear way of linkage to models, the full value of data driven discovery cannot be realized. Hence, along with experimental, theoretical and computational materials science, we need to add a “fourth leg’’ to our toolkit to make the “Materials Genome'' a reality, the science of Materials Informatics.

Stochastic Simulation Optimization An Optimal Computing Budget Allocation

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Author : Chun-hung Chen
language : en
Publisher: World Scientific
Release Date : 2010-06-04

Stochastic Simulation Optimization An Optimal Computing Budget Allocation written by Chun-hung Chen and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-06-04 with Computers categories.

With the advance of new computing technology, simulation is becoming very popular for designing large, complex and stochastic engineering systems, since closed-form analytical solutions generally do not exist for such problems. However, the added flexibility of simulation often creates models that are computationally intractable. Moreover, to obtain a sound statistical estimate at a specified level of confidence, a large number of simulation runs (or replications) is usually required for each design alternative. If the number of design alternatives is large, the total simulation cost can be very expensive.Stochastic Simulation Optimization addresses the pertinent efficiency issue via smart allocation of computing resource in the simulation experiments for optimization, and aims to provide academic researchers and industrial practitioners with a comprehensive coverage of OCBA approach for stochastic simulation optimization. Starting with an intuitive explanation of computing budget allocation and a discussion of its impact on optimization performance, a series of OCBA approaches developed for various problems are then presented, from the selection of the best design to optimization with multiple objectives. Finally, this book discusses the potential extension of OCBA notion to different applications such as data envelopment analysis, experiments of design and rare-event simulation.

The Design And Analysis Of Computer Experiments

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Author : Thomas J. Santner
language : en
Publisher: Springer
Release Date : 2019-01-08

The Design And Analysis Of Computer Experiments written by Thomas J. Santner and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-08 with Mathematics categories.

This book describes methods for designing and analyzing experiments that are conducted using a computer code, a computer experiment, and, when possible, a physical experiment. Computer experiments continue to increase in popularity as surrogates for and adjuncts to physical experiments. Since the publication of the first edition, there have been many methodological advances and software developments to implement these new methodologies. The computer experiments literature has emphasized the construction of algorithms for various data analysis tasks (design construction, prediction, sensitivity analysis, calibration among others), and the development of web-based repositories of designs for immediate application. While it is written at a level that is accessible to readers with Masters-level training in Statistics, the book is written in sufficient detail to be useful for practitioners and researchers. New to this revised and expanded edition: • An expanded presentation of basic material on computer experiments and Gaussian processes with additional simulations and examples • A new comparison of plug-in prediction methodologies for real-valued simulator output • An enlarged discussion of space-filling designs including Latin Hypercube designs (LHDs), near-orthogonal designs, and nonrectangular regions • A chapter length description of process-based designs for optimization, to improve good overall fit, quantile estimation, and Pareto optimization • A new chapter describing graphical and numerical sensitivity analysis tools • Substantial new material on calibration-based prediction and inference for calibration parameters • Lists of software that can be used to fit models discussed in the book to aid practitioners

Surrogates

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Author : Robert B. Gramacy
language : en
Publisher: CRC Press
Release Date : 2020-03-10

Surrogates written by Robert B. Gramacy and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-10 with Mathematics categories.

Computer simulation experiments are essential to modern scientific discovery, whether that be in physics, chemistry, biology, epidemiology, ecology, engineering, etc. Surrogates are meta-models of computer simulations, used to solve mathematical models that are too intricate to be worked by hand. Gaussian process (GP) regression is a supremely flexible tool for the analysis of computer simulation experiments. This book presents an applied introduction to GP regression for modelling and optimization of computer simulation experiments. Features: • Emphasis on methods, applications, and reproducibility. • R code is integrated throughout for application of the methods. • Includes more than 200 full colour figures. • Includes many exercises to supplement understanding, with separate solutions available from the author. • Supported by a website with full code available to reproduce all methods and examples. The book is primarily designed as a textbook for postgraduate students studying GP regression from mathematics, statistics, computer science, and engineering. Given the breadth of examples, it could also be used by researchers from these fields, as well as from economics, life science, social science, etc.

Engineering Design Via Surrogate Modelling

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Author : Alexander Forrester
language : en
Publisher: John Wiley & Sons
Release Date : 2008-09-15

Engineering Design Via Surrogate Modelling written by Alexander Forrester 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 2008-09-15 with Technology & Engineering categories.

Surrogate models expedite the search for promising designs by standing in for expensive design evaluations or simulations. They provide a global model of some metric of a design (such as weight, aerodynamic drag, cost, etc.), which can then be optimized efficiently. Engineering Design via Surrogate Modelling is a self-contained guide to surrogate models and their use in engineering design. The fundamentals of building, selecting, validating, searching and refining a surrogate are presented in a manner accessible to novices in the field. Figures are used liberally to explain the key concepts and clearly show the differences between the various techniques, as well as to emphasize the intuitive nature of the conceptual and mathematical reasoning behind them. More advanced and recent concepts are each presented in stand-alone chapters, allowing the reader to concentrate on material pertinent to their current design problem, and concepts are clearly demonstrated using simple design problems. This collection of advanced concepts (visualization, constraint handling, coping with noisy data, gradient-enhanced modelling, multi-fidelity analysis and multiple objectives) represents an invaluable reference manual for engineers and researchers active in the area. Engineering Design via Surrogate Modelling is complemented by a suite of Matlab codes, allowing the reader to apply all the techniques presented to their own design problems. By applying statistical modelling to engineering design, this book bridges the wide gap between the engineering and statistics communities. It will appeal to postgraduates and researchers across the academic engineering design community as well as practising design engineers. Provides an inclusive and practical guide to using surrogates in engineering design. Presents the fundamentals of building, selecting, validating, searching and refining a surrogate model. Guides the reader through the practical implementation of a surrogate-based design process using a set of case studies from real engineering design challenges. Accompanied by a companion website featuring Matlab software at http://www.wiley.com/go/forrester

Adaptive Sampling

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Author : Steven K. Thompson
language : en
Publisher: Wiley-Interscience
Release Date : 1996-06-07

Adaptive Sampling written by Steven K. Thompson and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-06-07 with Mathematics categories.

Offering a viable solution to the long-standing problem of estimating the abundance of rare, clustered populations, adaptive sampling designs are rapidly gaining prominence in the natural and social sciences as well as in other fields with inherently difficult sampling situations. In marked contrast to conventional sampling designs, in which the entire sample of units to be observed is fixed prior to the survey, adaptive sampling strategies allow for increased sampling intensity depending upon observations made during the survey. For example, in a survey to assess the abundance of a rare animal species, neighboring sites may be added to the sample whenever the species is encountered during the survey. In an epidemiological survey of a contagious or genetically linked disease, sampling intensity may be increased whenever prevalence of the disease is encountered. Written by two acknowledged experts in this emerging field, this book offers researchers their first comprehensive introduction to adaptive sampling. An ideal reference for statisticians conducting research in survey designs and spatial statistics as well as researchers working in the environmental, ecological, public health, and biomedical sciences. Adaptive Sampling: Provides a comprehensive, fully integrated introduction to adaptive sampling theory and practice Describes recent research findings Introduces readers to a wide range of adaptive sampling strategies and techniques Includes numerous real-world examples from environmental pollution studies, surveys of rare animal and plant species, studies of contagious diseases, marketing surveys, mineral and fossil-fuel assessments, and more