Hyperparameter optimization, performed using the Optuna by validation data, ensured that the models are fine-tuned to maximize performance during the validation phase. Testing datasets were subsequently used to evaluate both predictive accuracy and uncertainty estimation. Prediction accuracy was assessed using parity plots (Figures S6.1-S6.4), while UQ performance was evaluated using Spearman's rank correlation coefficient and calibration area, as shown in Figure and Figure for training and testing data.