(582a) Invited Talk: Materials Cartography- Mapping Chemical Design Pathways

This presentation discusses how by discovering and analyzing patterns or "shapes" (the topology) of data can allow us to extract new insights for materials discovery and design that hitherto had been impossible or very difficult through existing modeling and experimental methods in materials science. Topological data analysis and materials informatics can help uncover geometric structures behind large, diverse, noisy, unstructured datasets It will help us discover new knowledge without necessarily requiring an a priori hypothesis; identify groups or classifications of data that would otherwise be hidden; and uncover networks of information flow that elucidates the pathways through which heterogeneous and diverse data sets are connected. Using examples in materials chemistry, we propose a framework to formalize the concept of "Materials Cartography" to harness the tools of data topology and informatics to map the "shape" and thereby extract new insights in materials discovery and design.