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What is: Multiplex Molecular Graph Neural Network?

SourceMolecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures
Year2000
Data SourceCC BY-SA - https://paperswithcode.com

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=Gl,GgG = \\{ G_{l}, G_{g} \\} is constructed for a molecule. In GG, the local layer GlG_{l} only contains the local connections that mainly capture covalent interactions, and the global layer GgG_{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 GlG_{l} and an efficient message passing operated on GgG_{g}.