Author

Guangyong Chen

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#machine learning Open access Sep 2025

Unified and explainable molecular representation learning for imperfectly annotated data from the hypergraph view

OmniMol is presented, a framework using hypergraphs to improve predictions of molecular properties, addressing challenges of imperfect data annotation and enhancing model explainability, and achieves state-of-the-art performance in properties prediction.

Bowen Wang, Junyou Li, Donghao Zhou et al. · Nature Communications · 11 citations

#machine learning Open access Apr 2026

Accurate and task-agnostic modeling of enzymatic reactions through multimodal relational learning

ERAM aligns pre-trained molecular representations from Protein Language Model with the knowledge of enzyme catalysis by modeling enzymatic reactions as multi-relational data, and demonstrates its potential as a versatile and effective tool for enzyme catalysis research.

Yuansheng Huang, Lanqing Li, Wenjia Qian et al. · Acta Pharmaceutica Sinica B · 2 citations