Accelerated Discovery of Materials with Extreme Work Functions through Uncertainty-Aware Multi-Fidelity Screening

Work function plays a pivotal role in technologies ranging from energy conversion and electronics to catalysis.

Work function plays a pivotal role in technologies ranging from energy conversion and electronics to catalysis. In this work, we integrated machine learning (ML) with multi-fidelity screening to develop a data-driven framework for accelerating the discovery of materials with…