Table 3.

ChEMBL25 validation set performance metrics for both the RF and FFN models as well as the SMILES featurization method used.

Model type	MSE (scaled pIC50)	Pearson correlation	Kendall's Tau
RF (ECFP6)	0.96	0.41	0.27
RF (CDDD)	0.89	0.46	0.31
FFN (entity embeddings)	0.80	0.51	0.35
FFN (ECFP6)	0.79	0.49	0.34
FFN (CDDD)	0.78	0.48	0.33