Carnegie Mellon University

Published purpose

The Project is a collaboration between Carnegie Mellon University, the University of Toronto, and the National Research Council to develop and apply data-driven and machine learning methods for the experimental discovery of new acid-stable materials promoting the oxygen evolution reaction. Specifically, the collaborative Project will seek to develop the necessary datasets and methods to investigate an important class of candidate materials: mixed metal oxides. There will be investigation of generative models to improve the relevance of these and to accelerate experimental testing methods. This will require experimental synthesis, characterization, and testing of a small number of candidate materials. Carnegie Mellon University will screen bimetallic or multicomponent oxide materials using high-throughput calculations. It will also develop and apply graph convolution models to predict stability under reaction conditions. Materials that are predicted to be the most active will be selected for further detailed calculations on potential activity, and provided to experimental collaborators at the University of Toronto.