arXiv:2604. 13213v2 Announce Type: replace-cross Abstract: Rare events such as conformational changes in biomolecules, phase transitions, and chemical reactions are central to the behavior of many physical systems, yet they are extremely difficult to study computationally because unbiased simulations seldom produce them.
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.
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.
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.
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.
arXiv:2602. 16634v2 Announce Type: replace-cross Abstract: The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation.
arXiv:2606. 30687v1 Announce Type: cross Abstract: Diffusion models are increasingly utilized for modeling molecular structures and conformational ensembles, yet the thermodynamic meaning of their learned representations and scores remains elusive.
arXiv:2606. 26168v1 Announce Type: new Abstract: Living systems navigate environments using noisy and incomplete sensory signals.
arXiv:2608. 10777v1 Announce Type: new Abstract: Linear Quadratic Stochastic Optimal Control (LQ-SOC) establishes a fundamental framework for steering noisy dynamical systems and has recently gained renewed interest in the machine learning community.
arXiv:2606. 01894v1 Announce Type: new Abstract: Accurate Remaining Useful Life prediction is critical for industrial predictive maintenance.
arXiv:2606. 15978v1 Announce Type: new Abstract: Tsitsiklis proved convergence of Monte Carlo optimistic policy iteration under a uniform update structure and identified nonuniform update frequencies as a delicate obstruction.
arXiv:2606. 03067v1 Announce Type: cross Abstract: A recurring data mining task in complex networks is to determine how individual nodes contribute to system behavior.