Machine learning models for easily obtainable descriptors of the electrocatalytic properties of Ag–Pd–Ir nanoalloys toward the formate oxidation reaction

value of 0.94, an MAE value of 0.041 V and an RMSE value of 0.050 V. Using the KNN model, six optimal catalysts with an overpotential of 0.48 V were screened from 310 candidate catalysts, with an MAE value as low as 0.004 V compared to the DFT results, proving the accuracy of the ML model. This work provides a novel strategy to accelerate the design of high-performance catalysts.