PAULYMelting Point MP
GNNGraph-Convolutional Neural Net
Graph convolutional neural net to predict the melting point
Consensus graph convolutional neural net to predict melting points of organic chemicals, 2 hidden layer (64, 128 neurons), unit °C
curated Bradley dataset containing 19,995 chemicals
Training: 13,989 data
Data augmentation strategy applied to increase the number of input features.