Author

Huanxiang Liu

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#artificial intelligence Jun 2025

ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction

This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.

Qiaolin Gou, Qun Su, Ji-Ke Wang et al. · Journal of Chemical Informat... · 1 citation

#natural language process... Open access Nov 2025

A virtual platform for automated hybrid organic-enzymatic synthesis planning

The results indicate that this fully automated, open-source system holds potential value for improving the efficiency and sustainability of molecular synthesis, and the integration of organic and enzymatic synthesis enhances molecule construction efficiency.

Xiaorui Wang, Xiaodan Yin, Xujun Zhang et al. · Nature Communications · 0 citations

#natural language process... Open access Apr 2026

LaMGen: LLM-based 3D molecular generation for multi-target drug design

This study introduces LaMGen, an LLM-powered framework that leverages large-scale protein-ligand data and rotation-aware molecular encoding to rapidly produce chemically plausible multi-target candidates, achieving strong zero-shot generalization, superior molecular quality, and robust performance across dual- and triple-target design tasks.

Qun Su, Qiaolin Gou, Hui Zhang et al. · Nature Communications · 1 citation