Contenu
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 begins with an overview of some of the 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, and a brief overview of the algorithmic tools used for unsupervised and supervised learning. Building on this introduction, the following chapters 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. 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.