
Materials Informatics
Molecules, Crystals, and Beyond
Krishna Rajan(Author)
Elsevier (Publisher)
Will be published approx. on 19. June 2026
Book
Paperback/Softback
380 pages
978-0-443-22256-6 (ISBN)
Description
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.
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.
More details
Series
Language
English
Place of publication
Philadelphia
United States
Target group
Professional and scholarly
Dimensions
Height: 229 mm
Width: 152 mm
Weight
450 gr
ISBN-13
978-0-443-22256-6 (9780443222566)
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Schweitzer Classification
Person
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.
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.
Author
SUNY Distinguished Professor and Erich Bloch Chair, Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY, USA
Content
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
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