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Stefan Chmiela

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#machine learning Preprint Sep 2026

A strategic roadmap for an atomistic machine-learning ecosystem

Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespread and impactful. This success is due largely to the existence of a well-developed and established physics-based modeling framework, ranging...

Jörg Behler, Michele Ceriotti, Cecilia Clementi et al. · 0 citations
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 archi...

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

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