Materials Informatics: Molecules, Crystals, and Beyond (Acta Materialia Book Series) - Softcover

Rajan

Softcover

ISBN 10: 0443222568 ISBN 13: 9780443222566

Publisher: Elsevier, 2026

Synopsis

Materials Informatics: Molecules, Crystals and Beyond discusses the role of information science in aiding the discovery and interpretation of multiscale relationships that are critical for materials discovery, design, and optimization. The book covers key challenges in applying information science methods to materials science, including the multidimensional nature of structure-property relationships, data sparsity, and the nature and sources of uncertainty, along with a brief overview of the algorithmic tools used for unsupervised and supervised learning.

Building on these topics, chapters then cover the development of physics/chemistry informed data representations of structure and properties, the application of machine learning for structure and property prediction and screening for targeted properties, and the utilization of techniques such a graphics recognition, natural language processing, and statistically driven visualization tools in deciphering processing-structure-property-performance relationships in materials.

• Explores the nature of data curation from the perspective of both data production and consumption and the different paradigms of data management
• Highlights the role of informatics in correlative imaging for different genres of microscopy methods ranging from optical imaging to atomic-scale tomography
• Provides a framework for transforming materials science and engineering education through the lens of Materials Informatics

About this title

About the Author

Krishna Rajan is the SUNY Distinguished Professor and Erich Bloch Chair of the Department of Materials Design and Innovation (MDI) at the University at Buffalo; with a joint appointment as Chief Scientist in the Energy Processes and Materials Division at Pacific Northwest National Laboratory (PNNL). He has pioneered the field of Materials Informatics and data driven discovery in materials science and engineering and its impact on characterization, processing, and modeling of materials. He has received numerous recognitions including the Alexander von Humboldt Award from Germany, the CSIRO- Australia Distinguished Visiting Scientist Award, the CNRS Visiting Professorship from France and the Presidential Lecture Award from the National Institute of Materials Science, Japan.
Dr Rajan received his undergraduate degree in Metallurgy and Materials Science from the University of Toronto followed by a doctorate in Materials Science from MIT with a minor in Science and Technology policy. He subsequently held post-doctoral appointments at MIT and Cambridge University. He was a staff scientist at the National Research Council of Canada, followed by faculty positions at Rensselaer Polytechnic Institute and Iowa State University before coming to the University at Buffalo as the founding chair of the MDI department. It is the first department that has its research and curriculum built around an informatics perspective of materials science and engineering.

From the Back Cover

Materials Informatics: Molecules, Crystals and Beyond discusses the role of information science in aiding the discovery and interpretation of multiscale relationships that are critical to materials discovery, design, and optimization.

The book anchors Materials Informatics as being at the intersection of thermodynamics and information theory. This perspective offers a framework for navigating the multidimensional complexities of modern materials science. The use of informatics in a wide array of applications is discussed, ranging from thermodynamic modeling to autonomous experimentation. Key challenges and strategies in Materials Informatics are explored, including the development of physics-/chemistry-informed data representations of structure and properties, the application of machine learning for structure and property prediction and screening for targeted properties, and the utilization of techniques such as graphics recognition, foundational artificial intelligence, and statistically driven visualization tools in deciphering processing-structure-property performance relationships in materials.
The book provides a valuable reference for academic and industrial researchers, as well as graduate students, interested in the role of informatics as an integral part of materials science and engineering.

Edition details

• Publisher: Elsevier
• Publication date: 2026
• Language: English
• ISBN 10: 0443222568
• ISBN 13: 9780443222566
• Binding: Paperback
• Number of pages: 574