Fig. 2
From: Explaining and avoiding failure modes in goal-directed generation of small molecules
Reproduction of the results presented in Renz et al. trajectories of \(S_{opt}\), \(S_{mc}\), and \(S_{dc}\), throughout the course of optimization on the three DRD2, EGFR and JAK2 datasets. Each of the three goal-directed generation algorithms (Graph GA, LSTM and MSO) were run 10 times. The line is the median of the means of scores for each run, and the envelope the \(97.5 \%\) interval