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physics.comp-ph2021★ 2 cited
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…
physics.comp-ph2020★ 102 cited
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…