Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction. - Xingyi Guan; Itai Leven; Farnaz Heidar-Zadeh; Teresa Head-Gordon (J. Chem. Inf. Model., 2021)

Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity. - Xingyi Guan; Joseph P. Heindel; Taehee Ko; Chao Yang; Teresa Head-Gordon (Nat. Comput. Sci., 2023)

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)

Designing Machine Learning-Enhanced Tools and Physics-based Techniques for Force Field and Electrostatic Models - Xingyi Guan (2024)