Equivariant Flows: sampling configurations for multi-body systems with symmetric energies. - Jonas Köhler 001; Leon Klein; Frank Noé (CoRR, 2019)

Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities. - Jonas Köhler 001; Leon Klein; Frank Noé (ICML, 2020)

Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics. - Leon Klein; Andrew Y. K. Foong; Tor Erlend Fjelde; Bruno Mlodozeniec; Marc Brockschmidt; Sebastian Nowozin; Frank Noé; Ryota Tomioka (NeurIPS, 2023)

Equivariant flow matching. - Leon Klein; Andreas Krämer; Frank Noé (NeurIPS, 2023)

Transferable Boltzmann Generators. - Leon Klein; Frank Noé (NeurIPS, 2024)

Scalable Equilibrium Sampling with Sequential Boltzmann Generators. - Charlie B. Tan; Avishek Joey Bose; Chen Lin 003; Leon Klein; Michael M. Bronstein; Alexander Tong 001 (CoRR, 2025)

Path Gradients after Flow Matching. - Lorenz Vaitl; Leon Klein (CoRR, 2025)

Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models. - Michael Plainer; Hao Wu 035; Leon Klein; Stephan Günnemann; Frank Noé (CoRR, 2025)

Operator Forces For Coarse-Grained Molecular Dynamics. - Leon Klein; Atharva Kelkar; Aleksander Durumeric; Yaoyi Chen; Frank Noé (CoRR, 2025)