SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration. - Joseph M. Cavanagh; Kunyang Sun; Andrew Gritsevskiy; Dorian Bagni; Thomas D. Bannister; Teresa Head-Gordon (CoRR, 2024)

Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design. - Jie Li 072; Oufan Zhang; Kunyang Sun; Yingze Wang; Xingyi Guan; Dorian Bagni; Mojtaba Haghighatlari; Fiona L. Kearns; Conor D. Parks; Rommie E. Amaro; Teresa Head-Gordon (J. Chem. Inf. Model., 2024)

SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models. - Kunyang Sun; Dorian Bagni; Joseph M. Cavanagh; Yingze Wang; Jacob M. Sawyer; Andrew Gritsevskiy; Teresa Head-Gordon (CoRR, 2025)