Estimating Molecule Solubility in water using GNN in Pytorch

Using Graph Neural Networks for estimating water solubility of a molecule structure using Pytorch.

Dataset: ESOL is a water solubility prediction dataset consisting of 1128 samples.

File Structure

|-- dataset/
|-- weights/
|-- result/
|-- main.py
|-- gnn_model.py
|-- utils.py
|-- requirements.txt

Training

python3 main.py --mode train --epoch 2000

Testing

python3 main.py --mode test

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