most citedEnd-to-End Differentiable Molecular Mechanics Force Field Construction

102 citations

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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…