Weida Wang

Do LLMs Truly Generalize in the Molecular Domain? A Perturbation-Based Analysis

Jiatong Li, Weida Wang, Changmeng Zheng, Shufei Zhang, Yatao Bian, Xiao-yong Wei, et al.

Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid topological constraints of chemical space. This raises the question of whether molecular LLMs can ge…Read more