Towards Autonomous Discovery of Energy Materials

Abstract

In this talk, I will present an overview of our research projects that merge AI with computational screening for identifying molecules and materials, which can potentially be used for energy conversion and storage. Our approach is multi-faceted, involving: I) Development of methods, AI tools, and workflows to evaluate application-relevant properties of candidate materials, along with automated chemical space visualization and chemical price search tools for sourcing them from suppliers. II) Investigation of structure-property relationships and prioritization of compounds, aiming to pinpoint the most effective candidates for practical experiments. III) Conducting electrochemical tests on safe and easily accessible compounds selected from our virtual libraries. IV) The creation of databases of molecules and materials. These examples demonstrate how AI and computational science can be coupled to provide guidance in the search for potential energy materials.