MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts

Screen high entropy alloys(HEA) as electrocatalyst for ORR, by using regression model to predict the *OH absorbation energy.And feature engineering is also used to data augment.

Notebook for calculating adsorption energy from the total energies in OC22 dataset.