End-to-end differentiable construction of molecular mechanics force fields
Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E. Herr, Dominic A. Rufa, Ivy Zhang, Iván Pulido, Michael M. Henry, Hannah E. Bruce Macdonald, Kenichiro Takaba, John D. Chodera
Abstract
experiments in computing relative alchemical free energy calculations for a popular benchmark. This approach is implemented in the free and open source package espaloma, available at https://github.com/choderalab/espaloma.
Topics & Concepts
Differentiable functionEmbeddingMolecular mechanicsForce field (fiction)Scheme (mathematics)Computer scienceClassical mechanicsPhysicsMathematicsMolecular dynamicsPure mathematicsArtificial intelligenceQuantum mechanicsMathematical analysisMachine Learning in Materials ScienceProtein Structure and DynamicsComputational Drug Discovery Methods