102 citations · 120 across the 4 of their papers we have counts for
3 papers · 1 filter
Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models
Owen C. Madin, Simon Boothroyd, Richard A. Messerly +3
A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its complexity and computational c…
End-to-End Differentiable Molecular Mechanics Force Field Construction
Yuanqing Wang, Josh Fass, Benjamin Kaminow +6
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of appli…
Graph Nets for Partial Charge Prediction
Yuanqing Wang, Josh Fass, Chaya D. Stern +2
Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic…