rogerzhanglijie / Solubility-Prediction-with-Graph-Neural-Networks

GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

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