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Sponsored AI Networking Cookbook: Practical recipes for AI-assisted network automation and development AI Networking Cookbook: Practical recipes for AI-assisted network automation and development

Author

Anjali Gurajapu

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Book Open access May 2025

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

This work introduces a reaction center-aware negative sampling strategy (RCNS) and a hierarchical embedding approach combining molecule, reaction and hypergraph level features, establishing ChemHGNN as a superior alternative for reaction virtual screening and discovery.

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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