Figure 2

Validation of Gaussian process-based ML model. (A) Scatter plot between MD simulations derived ΔKE and Gaussian process predicted ΔKE. (B) Scatter plot between MD simulations derived δ and Gaussian Process predicted δ. (C) Scatter plot between MD simulations derived Vr and Gaussian Process predicted Vr. (D) Probability density function plots of percentage error in the prediction of ΔKE. (E) Probability density function plots of percentage error in the prediction of δ. (F) Probability density function plots of percentage error in the prediction of Vr.