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 $G_{g}$.
Source: Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular StructuresPaper | Code | Results | Date | Stars |
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