Fig. 3: Machine learning training and prediction.
From: The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction
a Comparison of the RMSE and the R2 score for each model on the train set and the test set. b Comparison of DFT calculated overpotential values with those predicted by the best-performing GBR model. c ML predicted overpotential heatmap of all M1-N-M2/NCs in this system. d DFT calculations verified that ML predicted the best performing 10 M1-N-M2/NCs with overpotentials. Source data are provided as a Source Data file.
