/tools/MXMNet

MXMNet

zetayue/MXMNet

model property-prediction drug-discovery

73 stars16 forksPythonAdded February 4, 2026

summary

MXMNet is a molecular mechanics-driven graph neural network that utilizes multiplex graphs to analyze molecular structures. It is designed to predict various molecular properties and has applications in drug discovery.

description

Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)

topics

computational-biologydeep-learningdrug-discoverygeometric-deep-learninggraph-neural-networksmachine-learning

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