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ML/MM

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3 results in Keywords: ML/MM

Theoretical and Computational Chemistry

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Kirill Zinovjev, Lester Hedges, Rubén Montagud Andreu, Christopher Woods, Iñaki Tuñón, Marc W. van der Kamp

Version 2 posted 27 February 2024

682

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Theoretical and Computational Chemistry

ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber

Jonathan A. Semelak, Pickering Ignacio, Kate K. Huddleston, Justo Olmos, Juan S Grassano, Camila Clemente, Salvador I. Drusin, Marcelo Marti, Mariano C. Gonzalez Lebrero, Adrian E. Roitberg, Dario A. Estrin

Version 1 posted 03 October 2024

408

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Theoretical and Computational Chemistry

Improved description of environment and vibronic effects with electrostatically embedded ML potentials

Kirill Zinovjev, Carles Curutchet

Version 1 posted 09 October 2024

93

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