From: Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction
UQ Type
Method
Model
\(\rho _{\Delta \text {error}}\) (PCA Bins)
\(\rho _{\Delta \text {error}}\) (Butina Clustering)
Distance
Data density (FP)
MDM
0.857
0.600
GNN
0.693
0.400
GBM
0.546
0.300