Pipeline scoring We ran nine random seeds for at least ten generations for all molecules. After generating the results for individual random seeds, we combine all populations and sort them by their score. The final performance was based on these aggregated results. To understand whether the graph of a generated SMILES matches the original graph, we used a robust molecular fingerprint with a radius of 8 and a length of 2048. A higher radius corresponds to less ambiguity since larger substructures are considered.