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.
· Proceedings of the 32nd ACM... · 1 citation