Octanol-Air Partition Coefficient log Koa

Graph-Convolutional Neural Net

Graph-convolutional neural network for the prediction of the octanol-air partition coefficient

Neuronal network including 2 hidden layers with 16 and 32 neurons, trained by the application of an early stopping approach

curated dataset of Ebert et al. - containing 2,732 chemicals

1,911 chemicals

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