Data analytics has become an integral part of materials science. This book provides the practical tools and fundamentals needed for researchers in materials science to understand how to analyze large datasets using statistical methods, especially inverse methods applied to microstructure characterization. It contains valuable guidance on essential topics such as denoising and data modeling. Additionally, the analysis and applications section addresses compressed sensing methods, stochastic models, extreme estimation, and approaches to pattern detection.
Materials informatics: a hot topic area in materials science, aims to combine traditionally bio-led informatics with computational methodologies, supporting more efficient research by identifying strategies for time- and cost-effective analysis. The discovery and maturation of new materials has been outpaced by the thicket of data created by new combinatorial and high throughput analytical techniques. The elaboration of this "quantitative avalanche" and the resulting complex, multi-factor analyses required to understand it means that interest, investment, and research are revisiting informatics approaches as a solution. This work, from Krishna Rajan, the leading expert of the informatics approach to materials, seeks to break down the barriers between data management, quality standards, data mining, exchange, and storage and analysis, as a means of accelerating scientific research in materials science. This solutions-based reference synthesizes foundational physical, statistical, and mathematical content with emerging experimental and real-world applications, for interdisciplinary researchers and those new to the field. Identifies and analyzes interdisciplinary strategies (including combinatorial and high throughput approaches) that accelerate materials development cycle times and reduces associated costs Mathematical and computational analysis aids formulation of new structure-property correlations among large, heterogeneous, and distributed data sets Practical examples, computational tools, and software analysis benefits rapid identification of critical data and analysis of theoretical needs for future problems "
Emerging techniques in data analytics, including machine learning and artificial intelligence, offer exciting opportunities for advancing scientific discovery and innovation in materials science. Vast repositories of experimental data and sophisticated simulations are being utilized to predict material properties, design and test new compositions, and accelerate nearly every facet of traditional materials science. How can the materials science community take advantage of these opportunities while avoiding potential pitfalls? What roadblocks may impede progress in the coming years, and how might they be addressed? To explore these issues, the Workshop on Data Analytics and What It Means to the Materials Community was organized as part of a workshop series on Defense Materials, Manufacturing, and Its Infrastructure. Hosted by the National Academies of Sciences, Engineering, and Medicine, the 2-day workshop was organized around three main topics: materials design, data curation, and emerging applications. Speakers identified promising data analytics tools and their achievements to date, as well as key challenges related to dealing with sparse data and filling data gaps; decisions around data storage, retention, and sharing; and the need to access, combine, and use data from disparate sources. Participants discussed the complementary roles of simulation and experimentation and explored the many opportunities for data informatics to increase the efficiency of materials discovery, design, and testing by reducing the amount of experimentation required. With an eye toward the ultimate goal of enabling applications, attendees considered how to ensure that the benefits of data analytics tools carry through the entire materials development process, from exploration to validation, manufacturing, and use. This publication summarizes the presentations and discussion of the workshop.
The second edition of this well-received handbook is the most concise yet comprehensive compilation of materials data. The chapters provide succinct descriptions and summarize essential and reliable data for various types of materials. The information is amply illustrated with 900 tables and 1050 figures selected primarily from well-established data collections, such as Landolt-Börnstein, which is now part of the SpringerMaterials database. The new edition of the Springer Handbook of Materials Data starts by presenting the latest CODATA recommended values of the fundamental physical constants and provides comprehensive tables of the physical and physicochemical properties of the elements. 25 chapters collect and summarize the most frequently used data and relationships for numerous metals, nonmetallic materials, functional materials and selected special structures such as liquid crystals and nanostructured materials. Along with careful updates to the content and the inclusion of timely and extensive references, this second edition includes new chapters on polymers, materials for solid catalysts and low-dimensional semiconductors. This handbook is an authoritative reference resource for engineers, scientists and students engaged in the vast field of materials science.
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.
For many researchers, Python is a first-class tool mainly because of its libraries for storing, manipulating, and gaining insight from data. Several resources exist for individual pieces of this data science stack, but only with the Python Data Science Handbook do you get them all—IPython, NumPy, Pandas, Matplotlib, Scikit-Learn, and other related tools. Working scientists and data crunchers familiar with reading and writing Python code will find this comprehensive desk reference ideal for tackling day-to-day issues: manipulating, transforming, and cleaning data; visualizing different types of data; and using data to build statistical or machine learning models. Quite simply, this is the must-have reference for scientific computing in Python. With this handbook, you’ll learn how to use: IPython and Jupyter: provide computational environments for data scientists using Python NumPy: includes the ndarray for efficient storage and manipulation of dense data arrays in Python Pandas: features the DataFrame for efficient storage and manipulation of labeled/columnar data in Python Matplotlib: includes capabilities for a flexible range of data visualizations in Python Scikit-Learn: for efficient and clean Python implementations of the most important and established machine learning algorithms
Learn how to use R to turn raw data into insight, knowledge, and understanding. This book introduces you to R, RStudio, and the tidyverse, a collection of R packages designed to work together to make data science fast, fluent, and fun. Suitable for readers with no previous programming experience, R for Data Science is designed to get you doing data science as quickly as possible. Authors Hadley Wickham and Garrett Grolemund guide you through the steps of importing, wrangling, exploring, and modeling your data and communicating the results. You'll get a complete, big-picture understanding of the data science cycle, along with basic tools you need to manage the details. Each section of the book is paired with exercises to help you practice what you've learned along the way. You'll learn how to: Wrangle—transform your datasets into a form convenient for analysis Program—learn powerful R tools for solving data problems with greater clarity and ease Explore—examine your data, generate hypotheses, and quickly test them Model—provide a low-dimensional summary that captures true "signals" in your dataset Communicate—learn R Markdown for integrating prose, code, and results
The amount of new information is constantly increasing, faster than our ability to fully interpret and utilize it to improve human experiences. Addressing this asymmetry requires novel and revolutionary scientific methods and effective human and artificial intelligence interfaces. By lifting the concept of time from a positive real number to a 2D complex time (kime), this book uncovers a connection between artificial intelligence (AI), data science, and quantum mechanics. It proposes a new mathematical foundation for data science based on raising the 4D spacetime to a higher dimension where longitudinal data (e.g., time-series) are represented as manifolds (e.g., kime-surfaces). This new framework enables the development of innovative data science analytical methods for model-based and model-free scientific inference, derived computed phenotyping, and statistical forecasting. The book provides a transdisciplinary bridge and a pragmatic mechanism to translate quantum mechanical principles, such as particles and wavefunctions, into data science concepts, such as datum and inference-functions. It includes many open mathematical problems that still need to be solved, technological challenges that need to be tackled, and computational statistics algorithms that have to be fully developed and validated. Spacekime analytics provide mechanisms to effectively handle, process, and interpret large, heterogeneous, and continuously-tracked digital information from multiple sources. The authors propose computational methods, probability model-based techniques, and analytical strategies to estimate, approximate, or simulate the complex time phases (kime directions). This allows transforming time-varying data, such as time-series observations, into higher-dimensional manifolds representing complex-valued and kime-indexed surfaces (kime-surfaces). The book includes many illustrations of model-based and model-free spacekime analytic techniques applied to economic forecasting, identification of functional brain activation, and high-dimensional cohort phenotyping. Specific case-study examples include unsupervised clustering using the Michigan Consumer Sentiment Index (MCSI), model-based inference using functional magnetic resonance imaging (fMRI) data, and model-free inference using the UK Biobank data archive. The material includes mathematical, inferential, computational, and philosophical topics such as Heisenberg uncertainty principle and alternative approaches to large sample theory, where a few spacetime observations can be amplified by a series of derived, estimated, or simulated kime-phases. The authors extend Newton-Leibniz calculus of integration and differentiation to the spacekime manifold and discuss possible solutions to some of the "problems of time". The coverage also includes 5D spacekime formulations of classical 4D spacetime mathematical equations describing natural laws of physics, as well as, statistical articulation of spacekime analytics in a Bayesian inference framework. The steady increase of the volume and complexity of observed and recorded digital information drives the urgent need to develop novel data analytical strategies. Spacekime analytics represents one new data-analytic approach, which provides a mechanism to understand compound phenomena that are observed as multiplex longitudinal processes and computationally tracked by proxy measures. This book may be of interest to academic scholars, graduate students, postdoctoral fellows, artificial intelligence and machine learning engineers, biostatisticians, econometricians, and data analysts. Some of the material may also resonate with philosophers, futurists, astrophysicists, space industry technicians, biomedical researchers, health practitioners, and the general public.
