The original GAFF resulted in an RMSE of 1.310 kcal/mol and an r 2 value of 0.81 (see Figure ). In comparison, our best model achieved an RMSE of 0.856 kcal/mol and an r 2 of 0.92. Across all metrics, our model demonstrated superior performance, notably by dividing the RMSE by a factor of almost 2.