The positive coefficient for B 1 in the catalyst also suggest that bulkier groups on the N 8 C 9 position are beneficial for selectivity, in agreement with the experimental data (Figure ). In conclusion, our LASSOCV ML model revealed a set of important electronic and steric descriptors that provide valuable insights into the underlying factors governing the selectivity in this reaction. This demonstrates the predictive and interpretable power of the generated model, enabling us to establish meaningful connections between electronic and steric features and selectivity without the need for expensive DFT studies along the reaction pathway. Such insights provide a more streamlined roadmap for researchers to advance reaction and catalyst design.