4 papers
ChemATP: A Training-Free Chemical Reasoning Framework for Large Language Models
Mingxu Zhang, Dazhong Shen, Qi Zhang +1
Large Language Models (LLMs) exhibit strong general reasoning but struggle in molecular science due to the lack of explicit chemical priors in standard string representations. Curr…
AtomDisc: An Atom-level Tokenizer that Boosts Molecular LLMs and Reveals Structure--Property Associations
Mingxu Zhang, Dazhong Shen, Ying Sun
Advances in large language models (LLMs) are accelerating discovery in molecular science. However, adapting molecular information to the serialized, token-based processing of LLMs…
NGTM: Substructure-based Neural Graph Topic Model for Interpretable Graph Generation
Yuanxin Zhuang, Dazhong Shen, Ying Sun
Graph generation plays a pivotal role across numerous domains, including molecular design and knowledge graph construction. Although existing methods achieve considerable success i…
MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
Yuanxin Zhuang, Dazhong Shen, Ying Sun
Molecular editing aims to modify a given molecule to optimize desired chemical properties while preserving structural similarity. However, current approaches typically rely on stri…