Joshua Futterer

Implicit Machine Learning Force Fields Accelerate Molecular Dynamics Simulations

Johannes Maeß, Leon Werner, J. Thorben Frank, Winfried Ripken, Martin Michajlow, Joshua Futterer, et al.

We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations. In molecular simulations, this formulation enables intermediate representations to be reused across successive timeste…Read more