For the test set augmented with multiple resonance SMILES, we introduce two additional metrics: Resonance Range (RR), which captures the variation in predicted values across different resonance structures of the same molecule, and Maximum Resonance Deviation (MRD), which quantifies the maximum deviation between a single resonance structure and the ground truth. We penalized the outliers using root-mean-square (RMS) versions of these metrics, with the mathematical equations provided in Equation ( ) and Equation ( ), where