DataFunSummit

Apr 11, 2021 · Artificial Intelligence

Applications of Graph Neural Networks in Biochemistry and Drug Discovery

Graph Neural Networks (GNNs) are increasingly applied in biochemistry, enabling molecular property prediction, chemical reaction forecasting, molecular graph generation, and drug–protein interaction modeling, with various generative models such as GraphRNN, MolGAN, VAE, and flow-based approaches enhancing drug discovery pipelines.