Predicting Infrared Spectra with Message Passing Neural Networks. - Charles McGill; Michael Forsuelo; Yanfei Guan; William H. Green Jr. (J. Chem. Inf. Model., 2021)

SNAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold. - Yanfei Guan; Taegyo Lee; Ke Wang; Shu Yu; J. Christopher McWilliams (J. Chem. Inf. Model., 2023)

Quantum Approximate Optimization Algorithms for Molecular Docking. - Christos Papalitsas; Yanfei Guan; Shreyas Waghe; Athanasios Liakos; Ioannis Balatsos; Vassilios Pantazopoulos (CoRR, 2025)