Data science and machine learning (ML) methods are increasingly being used to transform the way research is being conducted in materials science to enable new discoveries and design new materials. For any materials science researcher or student, it may be daunting to figure out if ML techniques are useful for them or, if so, which ones are applicable in their individual contexts, and how to study the effectiveness of these methods systematically. KEY FEATURES • Provides broad coverage of data science and ML fundamentals to materials science researchers so that they can confidently leverage these techniques in their research projects. • Offers introductory material in topics such as ML, data integration, and 2D materials. • Provides in-depth coverage of current ML methods for validating 2D materials using both experimental and simulation data, researching and discovering new 2D materials, and enhancing ML methods with physical properties of materials. • Discusses customized ML methods for 2D materials data and applications and high-throughput data acquisition. • Describes several case studies illustrating how ML approaches are currently leading innovations in the discovery, development, manufacturing, and deployment of 2D materials needed for strengthening industrial products. • Gives future trends in ML for 2D materials, explainable AI, and dealing with extremely large and small, diverse datasets. Aimed at materials science researchers, this book allows readers to quickly, yet thoroughly, learn the ML and AI concepts needed to ascertain the applicability of ML methods in their research.

Convergence has been a key topic of discussion about the future of cyberinfrastructure for science and engineering research. Convergence refers both to the combined use of simulation and data-centric techniques in science and engineering research and the possibilities for a single type of cyberinfrastructure to support both techniques. The National Academies of Science, Engineering, and Medicine convened a Workshop on Converging Simulation and Data-Driven Science on May 10, 2018, in Washington, D.C. The workshop featured speakers from universities, national laboratories, technology companies, and federal agencies who addressed the potential benefits and limitations of convergence as they relate to scientific needs, technological capabilities, funding structures, and system design requirements. This publication summarizes the presentations and discussions from the workshop.

The design and study of materials is a pivotal component to new discoveries in the various fields of science and technology. By better understanding the components and structures of materials, researchers can increase its applications across different industries. Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications is a compendium of the latest academic material on investigations, technologies, and techniques pertaining to analyzing the synthesis and design of new materials. Through its broad and extensive coverage on a variety of crucial topics, such as nanomaterials, biomaterials, and relevant computational methods, this multi-volume work is an essential reference source for engineers, academics, researchers, students, professionals, and practitioners seeking innovative perspectives in the field of materials science and engineering.

This book provides a first course on deep learning in computational mechanics. The book starts with a short introduction to machine learning’s fundamental concepts before neural networks are explained thoroughly. It then provides an overview of current topics in physics and engineering, setting the stage for the book’s main topics: physics-informed neural networks and the deep energy method. The idea of the book is to provide the basic concepts in a mathematically sound manner and yet to stay as simple as possible. To achieve this goal, mostly one-dimensional examples are investigated, such as approximating functions by neural networks or the simulation of the temperature’s evolution in a one-dimensional bar. Each chapter contains examples and exercises which are either solved analytically or in PyTorch, an open-source machine learning framework for python.

This book explores the transformative impact of artificial intelligence on material science and construction practices in the Industry 4.0 landscape. It enquires into AI history and applications, examining material optimization, smart materials, and AI in construction. Covering automation, robotics, and AI-assisted design, the book provides insights into ethical considerations and future trends. A modern reference for scholars and professionals, it bridges academia and practical applications in the dynamic intersection of AI and materials science.

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

The International Conference on Energy, Environment and Materials Science (EEMS2015) was held in Guangzhou, China, from August 25 - 26, 2015. EEMS2015 provided a platform for academic scientists, researchers and scholars to exchange and share their experiences and research results within the fields of energy science, energy technology, environmental science, environmental engineering, motivation, automation and electrical engineering, material science and engineering, the discovery or development of energy, and environment and materials science.

Studying structure–property relationships is an accepted paradigm in materials science, yet these relationships are often not linear and the challenge is to seek patterns among multiple length and time scales. There is rarely a single multiscale theory or experiment that can meaningfully and accurately capture such information. In this chapter we introduce the rationale as to why we need informatics by briefly summarizing the challenges of information complexity one has to deal with in material science, in order to systematically establish structure–property–processing relationships. Some of the concepts and topics to be covered in this book are introduced, including information networks, data mining, databases, and combinatorial experiments to mention a few. The value of “materials informatics” lies in its ability to permit one to survey complex, multiscale information in a high-throughput, statistically robust and yet physically meaningful manner.