We used the two atom-pair distances, d F and d Cl , as descriptors for the Skewencoder input. Since our MD simulations were performed under non-periodic boundary conditions, dissociation channels could arise if either d F or d Cl increased significantly. To mitigate this effect and maintain sample distribution consistency, we applied two harmonic walls at d F = 4.0 Å and d Cl = 4.0 Å to restrain the Cl -and F -ions, ensuring proper compensation for dissociation. Additionally, we introduced a constant harmonic wall at a distance of 1.7 Å between each ion and any hydrogen atom to prevent the formation of H -Cl or H -F bonds.