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
The blood-brain barrier (BBB) presents a challenge for central nervous system (CNS) therapies. Receptor-mediated transcytosis offers a solution, but existing receptor targets are ubiquitous across CNS and peripheral tissues, causing unintended exposure. We identified carbonic anhydrase IV (CA-IV) as a brain-enriched re...
Xiaozhe Ding, Xinhong Chen, Philip Boehm et al.· Nature Chemical Biology· 0 citations
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.· Proceedings of the 32nd ACM...· 0 citations
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