PAULYOC-Water Partition Coefficient log Koc
GNNGraph-Convolutional Neural Net
Graph-convolutional neural network for prediction of the OC-Water Partition Coefficient (log Koc)
Neural Network - Graph-Convolutional Neural Network, 2 layers (16, 32 neurons)
Basic dataset: EPA (2014) EPI Suite curated by Mansouri et al.
507 datapoints
A data augmentation strategy was used to increase the number of input features for the neural network.