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Elsevier

Materials Informatics

Molecules, Crystals, and Beyond

  • 1st Edition - June 26, 2026
  • Latest edition
  • Author: Krishna Rajan
  • Language: English

Materials Informatics: Molecules, Crystals and Beyond discusses the role of information science in aiding the discovery and interpretation of multiscale relationships that are… Read more

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.

Key features

  • 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

Readership

Advanced students, materials scientists, and academic and industrial researchers interested in materials informatics and materials design and discover

Table of contents

1. Information science for materials science

1.1 Information content and complexity

1.2 Data dimensionality and multiscale information

1.3 From uncertainty to insight in multiscale data

2. Enabling knowledge discovery from data

2.1 Computational toolkit

2.2 Materials representations

3. Informatics for thermodynamics: Stability to synthesizability

3.1 Electronic structure

3.2 Mapping phase equilbria

3.3 Synthesizability

3.4 Enabling hypothesis generation

4. Pixels to properties

4.1 Imaging: A high-dimensional data landscape

4.2 Learning from images and spectra

4.3 Data landscape for 3D atomic-scale imaging

5. Combinatorial to autonomous experimentation

5.1 Evolution of combinatorial experimental strategies

5.2 The transition to autonomous experimentation

6. Mapping connections and pathways

6.1 Materials cartography

6.2 Mapping the shape of data

6.3 Networks for materials design

7. Sustaining the growth of the materials informatics ecosystem

7.1 Curation of data

7.2 Guiding principles for databases

7.3 Databases as recommendation engines

7.4 Constants and bounds in material properties

8. Shifting the educational paradigm: Discovering concepts and connections

8.1 Enabling concept discovery in material science

8.2 A pedagogical framework for materials informatics

Product details

  • Edition: 1
  • Latest edition
  • Published: June 26, 2026
  • Language: English

About the author

KR

Krishna Rajan

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.
Affiliations and expertise
SUNY Distinguished Professor and Erich Bloch Chair, Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY, USA

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