Machine Learning for Materials Discovery and Design
The objective of this project is to combine machine learning methodologies and electronic structure theory for the purpose of designing new materials through computational modelling. Achieving this goal will be important for the fields of Advanced Manufacturing and Energy (Materials). We will perform electronic structure calculations on a large database of existing materials (transition metal surfaces) and use results of these simulations as input to a machine learning model. The developed model will then be tested against new materials outside of the test set to confirm the model’s validity and transferability. This machine learning model will be used to identify new catalytic materials for use in water splitting and CO2 reforming devices. The project will combine high performance computing and machine learning to enable accelerated material discovery.