Author

J. Futterer

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Preprint Jul 2026

Implicit Machine Learning Force Fields Accelerate Molecular Dynamics Simulations

This work introduces implicit machine learning force fields, which replace explicit stacks of neural network layers with self-consistent fixed-point equations, and demonstrates this across three major classes of graph neural networks: invariant, equivariant Cartesian tensor, and SO(3)-equivariant spherical-tensor architectures.

J. Maess, Leon Werner, J. Frank et al. · 0 citations