Fig. 5
From: Blood–brain barrier penetration prediction enhanced by uncertainty estimation
Prediction performance by introducing ensemble uncertainty and t-SNE distribution for molecules in M-data and S-data. a The MCC curves of Entropy, MC-dropout and ensemble of them. b Prediction results of molecules in S-data within different range of the ensemble uncertainty, and corresponding numbers of molecules. c t-SNE distribution of M-data based on latent representation of GROVER. d t-SNE distribution of S-data based on latent representation of GROVER, and the size of the point represents the uncertainty of the prediction. The larger the size of the point, the smaller the uncertainty value