After product enumeration, YARP attempts to localize transition states (TSs) for each reaction. This consists of initializing a reaction geometry, estimating the transition state at the semi-empirical GFN2-xTB level using the growing string method (GSM), transition state optimization at the DFT level using Berny optimization, and intrinsic reaction coordinate (IRC) calculations to classify the resulting transition states (Fig. ). For the geometry initialization, the joint-optimization algorithm reported in the original YARP publication was retained, with the exception that the position of silica atoms (except the two oxygen atoms attached to gallium) were fixed to preserve the initial DFT-level cluster structure. These structures were then used as the fixed endpoints for GSM calculations, and after convergence, the highest energy node along the reaction pathway was selected as the initial guess for an unconstrained DFT level Berny transition state optimization. The final TS (i.e. after successful convergence of previous steps with a structure exhibiting a single imaginary frequency) was characterized by an IRC calculation to ensure its correspondence to the attempted reaction. When the two end nodes obtained by the IRC calculation matched the input reactant and product, the attempted reaction was classified as an "intended" reaction and was included in the reaction network.