arXiv:2608. 13800v1 Announce Type: new Abstract: Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechanisms.
By Jingqian Liu, Yu-Hsiang Wang, Yanru Qu, Ge Liu
arXiv:2608.25631v1 Announce Type: cross
Abstract: Continuous-time Markov chains (CTMCs) provide the backbone for modeling discrete stochastic dynamics across applied, physical, and biological science...
By Jose M. G. Vilar, Leonor Saiz
Path sampling methods generate ensembles of reactive trajectories connecting metastable states, but extracting mechanistic insight from these data remains nontrivial. We introduce Flux Matching, a framework that learns two complementary objects directly from reactive trajectory data: a current velocity $u(z)$, whose streamlines trace the dominant reaction pathways, and a scalar potential $h(z)$, obtained from a weighted Helmholtz-Hodge decomposition of the reactive current, that serves as a data-driven reaction coordinate.
arXiv:2604. 02121v2 Announce Type: replace-cross Abstract: Stochastic kinetic models are ubiquitous in physics, yet inferring their parameters from experimental data remains challenging.
By Ludwig Burger, Annalena Kofler, Lukas Heinrich, Ulrich Gerland
arXiv:2604. 08580v2 Announce Type: replace-cross Abstract: Reward fine-tuning of diffusion and flow models and sampling from tilted or Boltzmann distributions can both be formulated as stochastic optimal control (SOC) problems, where learning an optimal generative dynamics corresponds to optimizing a control under SDE constraints.
By Carles Domingo-Enrich, Jiequn Han
arXiv:2606. 06295v1 Announce Type: new Abstract: Path sampling methods generate ensembles of reactive trajectories connecting metastable states, but extracting mechanistic insight from these data remains nontrivial.
By Rishal Aggarwal, David Ryan Koes, Nicholas M. Boffi, Eric Vanden-Eijnden