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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Yi-Hong Ma

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Book Open access May 2025

ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery

Reaction virtual screening and discovery are fundamental challenges in chemistry and material science, where traditional graph neural networks (GNNs) struggle to model multi-reactant interactions. In this work, we propose ChemHGNN, a hypergraph neural network (HGNN) framework that effectively captures high-order relati...

Xiaobao Huang, Yi-Hong Ma, Anjali Gurajapu et al. · 1 citation
Book Open access Aug 2026

ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery

Reaction virtual screening and discovery are fundamental challenges in chemistry and material science, where traditional graph neural networks (GNNs) struggle to model multi-reactant interactions. In this work, we propose ChemHGNN, a hypergraph neural network (HGNN) framework that effectively captures high-order relati...

Xiaobao Huang, Yihong Ma, Anjali Gurajapu et al. · 0 citations

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