Author

Rui Qin

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#machine learning Open access May 2025

Token-Mol 1.0: tokenized drug design with large language models

Token-Mol is presented, a token-only 3D drug design model that encodes both 2D and 3D structural information, along with molecular properties, into discrete tokens, which introduces a Gaussian cross-entropy loss function tailored for regression tasks, enabling superior performance across multiple downstream applications.

Ji-Ke Wang, Rui Qin, Mingyang Wang et al. · Nature Communications · 30 citations · ⚡1

#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