2 papers
cs.LG2026
Implicit Machine Learning Force Fields Accelerate Molecular Dynamics Simulations
Johannes Maeß, Leon Werner, J. Thorben Frank +5
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 simul…
cs.LG2025
Uncovering the Structure of Explanation Quality with Spectral Analysis
Johannes Maeß, Grégoire Montavon, Shinichi Nakajima +2
As machine learning models are increasingly considered for high-stakes domains, effective explanation methods are crucial to ensure that their prediction strategies are transparent…