Air-Water Partition Coefficient log Kaw

Graph-Convolutional Neural Net

Graph-convolutional neural net for the prediction of the air-water partition coefficient

Neural net including 2 hidden layers with 16 and 32 neurons, early stopping was applied

extended dataset of Ebert et al. - 3267 chemicals

2,286 chemicals

Data augmentation strategy was applied to enlarge the number of input features for training of the neural net.