Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems. - Josh Fass; David A. Sivak; Gavin E. Crooks; Kyle Beauchamp; Benedict J. Leimkuhler; John D. Chodera (Entropy, 2018)

Graph Nets for Partial Charge Prediction. - Yuanqing Wang; Josh Fass; Chaya D. Stern; Kun Luo; John D. Chodera (CoRR, 2019)

End-to-End Differentiable Molecular Mechanics Force Field Construction. - Yuanqing Wang; Josh Fass; John D. Chodera (CoRR, 2020)

Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models. - Owen Madin; Simon Boothroyd; Richard A. Messerly; Josh Fass; John D. Chodera; Michael R. Shirts (J. Chem. Inf. Model., 2022)