PAULYBoiling point
GNNGraph-Convolutional Neural Net
Graph convolutional neural net to predict the boiling point
Consensus graph convolutional neural net to predict melting points of organic chemicals, 2 hidden layers (64, 128 neurons), unit °C
dataset of EPA (2014) EPI Suite curated by Mansouri et al.
4,226 dataponints
Data augmentation strategy applied to increase the number of input features.