We also aimed to gain further physical insight into the process through a feature importance analysis performed on the NN at each iteration. Similar to Bonati et al. We tested both architectures using different randomized Torch seeds, obtaining 10 successful simulations with the deeper NN structure and 15 with the shallower one, repeating this analysis in each iteration. In some successful tests, bonds d 9 and d 15 formed instead of d 4 and d 6 , aligning with our expectations. In each iteration, we computed the mean (colored lines in Figure ) and standard deviation (shaded areas in Figure ) of r k across all simulations.