101 citations · 173 across the 14 of their papers we have counts for
3 papers · 1 filter
Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning
Maximilian Negedly, Sebastian Falkner, Alessandro Coretti +1
Studying the dynamical behavior of a system often depends on characterizing how it transitions between long-lived states. Because such transitions are rare, observing them usually…
Generative Nested Sampling of Atomistic Thermodynamic Landscapes
Alessandro Coretti, Nico Unglert, Sebastian Falkner +2
Nested sampling (NS) resolves the thermodynamics of an atomistic system from a single simulation, but its practical reach is limited by the Markov-chain updates needed to decorrela…
An Always-Accepting Algorithm for Transition Path Sampling
Magdalena Häupl, Sebastian Falkner, Peter G. Bolhuis +2
We present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory, yet samples the correct transition path ensemble for systems with overd…