2 papers
cs.LG2026
Langevin Flow Maps: Efficient Molecular Dynamics and Transition Path Sampling
Sam McCallum, Niklas Rindtorff, Alexander Tong +1
Molecular dynamics simulations proceed by integrating the Langevin equations over many small femtosecond timesteps. This poses a challenge for estimating ensemble properties and tr…
cs.LG2026
Strong Stochastic Flow Maps
Sam McCallum, Zander W. Blasingame, Timothy Herschell +3
Flow and diffusion models generate high-quality samples in many modalities; however, many network evaluations are required during inference due to numerical integration of an under…