Background: Molecular interactions are central to numerous challenges in chemistry and the life sciences. Whether in solute–solvent dissolution, adverse drug–drug interactions, or protein complex ...

Representing a molecule in a way that captures both its structure and function is central to tasks such as molecular property prediction, drug drug ...

Graph machine learning (or graph model), represented by graph neural networks, employs machine learning (especially deep learning) to graph data and is an important research direction in the ...