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 "

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.

Think about your data intelligently and ask the right questions Key FeaturesMaster data cleaning techniques necessary to perform real-world data science and machine learning tasksSpot common problems with dirty data and develop flexible solutions from first principlesTest and refine your newly acquired skills through detailed exercises at the end of each chapterBook Description Data cleaning is the all-important first step to successful data science, data analysis, and machine learning. If you work with any kind of data, this book is your go-to resource, arming you with the insights and heuristics experienced data scientists had to learn the hard way. In a light-hearted and engaging exploration of different tools, techniques, and datasets real and fictitious, Python veteran David Mertz teaches you the ins and outs of data preparation and the essential questions you should be asking of every piece of data you work with. Using a mixture of Python, R, and common command-line tools, Cleaning Data for Effective Data Science follows the data cleaning pipeline from start to end, focusing on helping you understand the principles underlying each step of the process. You'll look at data ingestion of a vast range of tabular, hierarchical, and other data formats, impute missing values, detect unreliable data and statistical anomalies, and generate synthetic features. The long-form exercises at the end of each chapter let you get hands-on with the skills you've acquired along the way, also providing a valuable resource for academic courses. What you will learnIngest and work with common data formats like JSON, CSV, SQL and NoSQL databases, PDF, and binary serialized data structuresUnderstand how and why we use tools such as pandas, SciPy, scikit-learn, Tidyverse, and BashApply useful rules and heuristics for assessing data quality and detecting bias, like Benford’s law and the 68-95-99.7 ruleIdentify and handle unreliable data and outliers, examining z-score and other statistical propertiesImpute sensible values into missing data and use sampling to fix imbalancesUse dimensionality reduction, quantization, one-hot encoding, and other feature engineering techniques to draw out patterns in your dataWork carefully with time series data, performing de-trending and interpolationWho this book is for This book is designed to benefit software developers, data scientists, aspiring data scientists, teachers, and students who work with data. If you want to improve your rigor in data hygiene or are looking for a refresher, this book is for you. Basic familiarity with statistics, general concepts in machine learning, knowledge of a programming language (Python or R), and some exposure to data science are helpful.

A textbook covering data-science and machine learning methods for modelling and control in engineering and science, with Python and MATLAB®.

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.