Artificial Intelligence Driven Materials Design
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Artificial Intelligence driven Materials Design
This book presents the application of machine learning and deep learning to Materials Design. Traditional materials design relies on a trial and error based iterative approach towards attaining target material properties often interspersed with accidental discoveries. This approach is very time consuming as both processing/fabrication, characterization of new compositions/structures are quite laborious. The field of machine learning and deep learning can greatly benefit expediting this approach by narrowing down the search space and reducing the number of compounds/structures that are explored in the lab. This book covers the fundamentals of how one goes about applying Artificial Intelligence to materials design followed by specific examples. The book contains 4 sections. In the first section, fundamentals of AI, materials structure representation/digitization and theoretical framework are discussed. In the second section, materials optimization using evolutionary algorithms is discussed. In the third section, application of AI for forward prediction, i.e., given a material structure, how to predict properties, is considered. In the fourth section, we cover inverse prediction or inverse materials design, that is, predicting materials/structures with target properties. The inverse design of materials is an emerging field of materials design and the techniques we present are very novel. We provide examples from both organic and inorganic materials space with diverse fields of applications. The book includes sample codes for these example problems to help readers gain hands-on experience.
Artificial Intelligence-Aided Materials Design
This book describes the application of artificial intelligence (AI)/machine learning (ML) concepts to develop predictive models that can be used to design alloy materials, including hard and soft magnetic alloys, nickel-base superalloys, titanium-base alloys, and aluminum-base alloys. Readers new to AI/ML algorithms can use this book as a starting point and use the MATLAB® and Python implementation of AI/ML algorithms through included case studies. Experienced AI/ML researchers who want to try new algorithms can use this book and study the case studies for reference. Offers advantages and limitations of several AI concepts and their proper implementation in various data types generated through experiments and computer simulations and from industries in different file formats Helps readers to develop predictive models through AI/ML algorithms by writing their own computer code or using resources where they do not have to write code Covers downloadable resources such as MATLAB GUI/APP and Python implementation that can be used on common mobile devices Discusses the CALPHAD approach and ways to use data generated from it Features a chapter on metallurgical/materials concepts to help readers understand the case studies and thus proper implementation of AI/ML algorithms under the framework of data-driven materials science Uses case studies to examine the importance of using unsupervised machine learning algorithms in determining patterns in datasets This book is written for materials scientists and metallurgists interested in the application of AI, ML, and data science in the development of new materials.
AI Material Design
""AI Material Design"" explores how artificial intelligence is revolutionizing materials science, speeding up the discovery of materials with specific properties. One intriguing aspect is using AI to predict material properties like strength or conductivity, potentially cutting down on traditional trial-and-error methods. The book also highlights AI's role in optimizing material synthesis and processing, leading to efficient production of high-quality materials. The book uniquely positions AI as more than just a tool; instead, it demonstrates how AI is essential for designing and discovering materials with unprecedented functionalities. Beginning with machine learning principles, the approach progresses to detailing how AI algorithms predict material properties and optimize synthesis techniques. Real-world case studies illustrate the effectiveness of AI in overcoming materials design challenges, making it valuable for researchers and industry professionals alike.