Molecular Interaction

Molecular interaction research focuses on understanding and predicting how molecules interact, a crucial aspect of numerous biological processes and drug discovery. Current efforts leverage machine learning, particularly graph neural networks and diffusion models, to analyze diverse data types, including 1D molecular sequences, 3D structures, and spectral data, improving the prediction of protein-ligand binding affinities and drug-target interactions. These advancements are significantly impacting drug development, materials science, and our understanding of fundamental biological mechanisms by enabling faster, more accurate predictions and the design of novel molecules with desired properties.