MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
2023-09-28Code Available2· sign in to hype
Akihiro Kishimoto, Hiroshi Kajino, Masataka Hirose, Junta Fuchiwaki, Indra Priyadarsini, Lisa Hamada, Hajime Shinohara, Daiju Nakano, Seiji Takeda
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- github.com/ibm/materialspytorch★ 292
Abstract
Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network (GNN) with Molecular Hypergraph Grammar (MHG). Results on a variety of property prediction tasks with diverse materials show that MHG-GNN is promising.