To Develop a Graph Neural Network (GNN) model for predicting the solubility of molecules using the ESOL dataset from the MoleculeNet benchmark. The GNN is trained on a set of molecules from the esol ...

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.

Abstract: The solubility of a drug in water is a crucial indicator of its therapeutic efficacy and safety. However, traditional prediction methods often overlook the fine local structural dependencies ...