Transforming the Paradigm of Accelerated Materials Discovery through Materials Informatics

摘要

Material Informatics can transform the existing paradigm of accelerated materials discovery, from one that involves the generation of, and searching among, massive chemical libraries via high throughput computation and/or experiments, to one of targeted materials discovery based on discovering the best pathways for that and for future discoveries. This can be accomplished by judiciously applying a combination of mathematical tools that include the analysis of the structure of high dimensional data with the appropriate theoretical and experimental foundations associated with the creation of that data. In this presentation we provide examples of how this approach can provide significant discoveries in materials science in an accelerated manner.