most citedAre we making much progress? Revisiting chemical reaction yield prediction from an imbalanced regression perspective

7 citations · 9 across the 4 of their papers we have counts for

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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.LG2024★ 7 cited

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…