Materials Informatics

Molecules, Crystals, and Beyond

Krishna Rajan

• Publisher: Elsevier
• Year: 2026
• Topic: Technology & Engineering
• eBook ISBN:
  9780443222559
• Subtopic: Materials Science
• Index: Technology & Engineering

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

Table of contents

• Title of Book
• Chapter 1 Information science for materials science
• Chapter 2 Enabling knowledge discovery from data
• Chapter 3 Informatics for thermodynamics: Stability to synthesizability
• Chapter 4 Pixels to properties
• Chapter 5 Combinatorial to autonomous experimentation
• Chapter 6 Mapping connections and pathways
• Chapter 7 Sustaining the growth of the materials informatics ecosystem
• Chapter 8 Shifting the educational paradigm: Discovering concepts and connections
• Index