Materials Informatics

Molecules, Crystals, and Beyond

By: Krishna Rajan

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Paperback | 26 June 2026 | Edition Number 1

At a Glance

Paperback
380 Pages

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15.1 x 22.7 x 3.2

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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.

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