It is interesting to note that better estimated parameters of the scoring function do not directly correspond to better quality of the generated molecules: Even though Figure shows that Thompson sampling is the most effective method for improving the quality of the molecules, the difference between methods is not as clear in accuracy of the estimation (Figure ), where random sampling eventually catches up with Thompson. This implies that balancing exploration and exploitation, as Thompson sampling does, is especially relevant for learning the MPO objective function so that the resulting generated molecules match well the chemist's goal.