Materials Informatics: Molecules, Crystals and Beyond

by Krishna Rajan

Overview

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.

Product Details

ISBN-13:	9780443222566
Publisher:	Elsevier Science
Publication date:	04/01/2026
Series:	Acta Materialia Book Series
Pages:	380
Product dimensions:	6.00(w) x 9.00(h) x (d)

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.

Table of Contents

1 .Data analytics for materials science: an overview
2 .Data driven representations of materials structure
3. Informatics for materials thermodynamics and kinetics
4. Images to properties: an information continuum
5. Combinatorial experiments to autonomous laboratories
6. Mapping Connections and Pathways
7. Enabling an Ecosystem for Materials Informatics

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From the Publisher

Provides a comprehensive overview of the highly interdisciplinary field of materials informatics, focusing on the role of mathematics, computer science, and statistics