Solubility-Prediction-with-Graph-Neural-Networks
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GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
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Prediction of Aqueous Solubility of Drug Molecules
- Solubility prediction using Graph Convolutional Neural Networks
- Molecular descriptors based solubility predictions
Data source:
- Aqueous solubility dataset (for about 9000 molecules): https://www.nature.com/articles/s41597-019-0151-1
Dependencies
- PyTorch
- PyTorch-Geometric
- RDKit
- DeepChem
- Scikit-Learn
- LightGBM
Hyperparameters tuning
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