3 papers
cs.LG2025
ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery
Xiaobao Huang, Yihong Ma, Anjali Gurajapu +4
Reaction virtual screening and discovery are fundamental challenges in chemistry and materials science, where traditional graph neural networks (GNNs) struggle to model multi-react…
cs.LG2025
Are we making much progress? Revisiting chemical reaction yield prediction from an imbalanced regression perspective
Yihong Ma, Xiaobao Huang, Bozhao Nan +4
The yield of a chemical reaction quantifies the percentage of the target product formed in relation to the reactants consumed during the chemical reaction. Accurate yield predictio…
cs.LG2025
HetGPT: Harnessing the Power of Prompt Tuning in Pre-Trained Heterogeneous Graph Neural Networks
Yihong Ma, Ning Yan, Jiayu Li +2
Graphs have emerged as a natural choice to represent and analyze the intricate patterns and rich information of the Web, enabling applications such as online page classification an…