Author

Sebastian Falkner

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#machine learning Preprint Sep 2026

Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning

GenAIMMD is introduced, an iterative algorithm that actively and self-consistently learns the ideal reaction coordinate (the committor) and trains a conditioned Boltzmann Generator to sample from arbitrary bias windows along it, providing a correlation-free and fully parallelizable path sampling scheme that does not re...

Maximilian Negedly, Sebastian Falkner, A. Coretti et al. · 0 citations

#machine learning Preprint Sep 2026

Generative Nested Sampling of Atomistic Thermodynamic Landscapes

This work introduces NS-Flows: a single conditional normalizing flow, conditioned on the NS energy bound and trained on a sliding window of recent live sets, that replaces MCMC by direct parallel draws corrected by importance-weighted rejection resampling, allowing flow training without structured priors or a pre-exist...

A. Coretti, N. Unglert, Sebastian Falkner et al. · 0 citations