MXMNet

2000년 도입 · 논문 1편에서 사용

The Multiplex Molecular Graph Neural Network (MXMNet) is an approach for the representation learning of molecules. The molecular interactions are divided into two categories: local and global. Then a two-layer multiplex graph $G = \\{ G_{l}, G_{g} \\}$ is constructed for a molecule. In $G$, the local layer $G_{l}$ only contains the local connections that mainly capture covalent interactions, and the global layer $G_{g}$ contains the global connections that cover non-covalent interactions. MXMNet uses the Multiplex Molecular (MXM) module that contains a novel angle-aware message passing operated on $G_{l}$ and an efficient message passing operated on $G_{g}$.

출처: Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures

소개 논문: Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures