Fig. 8

The results after dimensionality reduction using t-SNE [45] based on the molecular fingerprints of cyclic peptides. a In-distribution setting. The training and testing data have similar distributions. b Simulated out-of-distribution setting. The training and testing sets are different in their distributions. c Permeability cliff setting. In this scenario, the distribution of the test set is not as uniform as in the ID setting. It primarily targets molecules with highly similar structures but drastic changes in membrane permeability