Fig. 2From: Force field-inspired molecular representation learning for property predictionFFiNet on PDBBind v2016. a FFiNet constructs a complex graph by adding nonbonded edges if the atoms in protein and the atoms in ligand are close enough. b FFiNet-predicted pKa against the experimentally measured pKa on the validation set. c FFiNet-predicted pKa against the experimentally measured pKa on the core (test) setBack to article page