PAULYBioconcentration factor log BCF
GNNGraph-Convolutional Neural Net (direct prediction)
Graph-Convolutional Neural Net to predict the bioconcentration factor log BCF
Neuronal net including 2 hidden layers with 32 neurons per layer, early stopping was applied for training
curated dataset of the Bioconcentration Factor Database
738 chemicals
Data augmentation strategy was applied to enlarge the number of input features for training of the neural net.