Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies. - Jenke Scheen; Wilson Wu; Antonia S. J. S. Mey; Paolo Tosco; Mark Mackey; Julien Michel (J. Chem. Inf. Model., 2020)

EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment. - Yuanqing Wang; Iván Pulido; Kenichiro Takaba; Benjamin Kaminow; Jenke Scheen; Lily Wang; John D. Chodera (CoRR, 2023)