vi ) Traversing chemical space. As mentioned before, we utilize configurational bias-like position selection only to produce a stable 3D bound pose of the ligand with a low rejection rate. Reproducing the true distribution of binding molecules is not relevant to us. We want to traverse chemical space efficiently without cornering ourselves into the strongest molecule alone. Therefore, up to some variation, we prefer molecules with low binding energies; so we omit the reweighting part of the Rosenbluth sampling and look to Metropolis Monte-Carlo, as mentioned below, to traverse chemical space.