Fig. 2: GAME-Net-UQ performance.
From: An end-to-end framework for reactivity in heterogeneous catalysis
a, Graph representation of intermediates and TSs, and energy prediction as normal distribution. Etot, energy of the total system; Esurf, energy of the surface slab. b, Parity plot of the predicted versus DFT adsorption energy for the test intermediates (brown) and TS (orange) data. c, MAE of the predictions and associated mean uncertainties σ grouped by the metal and adsorbate size. Error bars represent the 95% confidence interval and ‘(g)’ refers to the gas-phase graphs. RMSE, root mean squared error; MAD, median absolute deviation; Sha, sharpness; cv, coefficient of variation (dimensionless). Statistic metrics refer to the whole test set (n = 2,460), which has been randomly sampled from the original data distribution.
