Research

Selected publications

• Efficient Generation of Molecular Boltzmann Distributions with Machine Learning Methods
  Leon Klein
  PhD Thesis - Freie Universität Berlin, 2025

• Operator Forces For Coarse-Grained Molecular Dynamics [code]
  Leon Klein*, Atharva Kelkar*, Aleksander Durumeric, Yaoyi Chen, Cecilia Clementi, and Frank Noé – *equal contribution
  The Journal of Chemical Physics, 2025

• Transferable boltzmann generators [code]
  Leon Klein and Frank Noé
  NeurIPS 2024

• Timewarp: Transferable acceleration of molecular dynamics by learning time-coarsened dynamics [code][talk]
  Leon Klein*, Andrew YK Foong*, Tor Erlend Fjelde*, Bruno Mlodozeniec*, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, and Ryota Tomioka – *equal contribution
  NeurIPS 2023 (spotlight)

• Equivariant flow matching [code][talk]
  Leon Klein, Andreas Krämer, and Frank Noé
  NeurIPS 2023

• Temperature-steerable flows and Boltzmann generators [code]
  Manuel Dibak*, Leon Klein*, Andreas Krämer, and Frank Noé – *equal contribution
  Physical Review Research, 2022

• Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities [code]
  Jonas Köhler*, Leon Klein*, and Frank Noé – *equal contribution
  ICML 2020

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