An uncertainty-aware random forest combined with M3GNet relaxation and static DFT screening of 5.5 million compounds yields 209 ultra-low and 227 ultra-high work function surfaces.
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Accelerated Discovery of Materials with Extreme Work Functions through Uncertainty-Aware Multi-Fidelity Screening
An uncertainty-aware random forest combined with M3GNet relaxation and static DFT screening of 5.5 million compounds yields 209 ultra-low and 227 ultra-high work function surfaces.