Fig. A comprehensive dot plot with error bars (one standard deviation) for all combinations of all representations (ECFP4, ECFP6, FCFP4, FCFP6, RDFP, APFP, TTFP, SMILES and SELFIES) and acquisition functions (EI, Posterior Mean, UCB, and logEI) the following metrics: the maximum and mean fitness within the evolutionary population, the QD-score, and the archive coverage the maximum prediction error, the mean squared error (MSE), and the mean absolute error (MAE). All values were determined based on ten independent, fingerprint-based Troglitazone rediscovery runs of GB-BI for each combination of acquisition function and representation, and were calculated on the final evolutionary population for each of those runs. For brevity, SMILES and SELFIES are abbreviated to SMI and SLF, respectively.