The identification of drug-target Interactions (DTIs) represents a pivotal link in the process of drug development and design. It plays a crucial role in narrowing the screening range of candidate ...

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 theory isn’t enough. The mathematical language for talking about connections, which usually depends on networks — vertices (dots) and edges (lines connecting them) — has been an invaluable way ...