What comes to mind when you hear the words "bond graph?" Maybe it's James Bond trying to get out of a jam or get the attention of someone he'd like to bond with. There are similarities. Bond graphs ...

Chemical graph theory models a molecule as a graph whose vertices represent atoms and whose edges represent chemical bonds, with the goal of extracting graph invariants that encode chemically ...

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models.