Finite-time driving of stochastic systems generates excess dissipation, causing the evolving probability distribution to lag behind the instantaneous equilibrium, and consequently degrading the convergence of nonequilibrium free energy estimators based on the Jarzynski equality. Escorted free energy simulations address the non-adiabatic lag by engineering control fields $\mathbf{u}$ that eliminate the lag, enforcing the trajectory-wise equality $\mathcal{W}_\mathbf{u} = Δ\mathcal{F}$, and yielding zero-variance estimators.
arXiv:2607. 24393v1 Announce Type: cross Abstract: Finite-time driving of stochastic systems generates excess dissipation, causing the evolving probability distribution to lag behind the instantaneous equilibrium, and consequently degrading the convergence of nonequilibrium free energy estimators based on the Jarzynski equality.
arXiv:2510. 22778v3 Announce Type: replace-cross Abstract: We develop a free-probabilistic framework for denoising diffusion, in which the data is a self-adjoint operator and its law a spectral distribution.
arXiv:2606. 08343v1 Announce Type: new Abstract: We introduce GENERIC-FNO, the first neural operator to embed the full GENERIC (metriplectic) structure of nonequilibrium thermodynamics -- reversible, energy-conserving dynamics and irreversible, entropy-producing dynamics coupled through the degeneracy conditions -- directly in function space.
arXiv:2608.25279v1 Announce Type: cross Abstract: The OBABO and BAOAB schemes and the other standard Strang splittings of kinetic (underdamped) Langevin dynamics are widely used Markov chain Monte Ca...
arXiv:2607. 16281v1 Announce Type: cross Abstract: The analysis of highly non-linear stochastic data within non-equilibrium dynamical systems requires computational frameworks capable of detecting latent phase transitions before systemic structural breakdowns occur.
The paper introduces a probabilistic generative framework called Schr"odinger Bridges on Lie Group Manifolds, enabling direct modeling of non‑Euclidean data without flattening or coordinate inconsistencies. It develops two computational realizations—Wrapped‑Kernel Bridge Calibration for compact Abelian groups and Reciprocal Conditional‑Control Bridge Matching for compact non‑Abelian groups—while providing a modular error bound that separates various sources of approximation error. Experiments on protein, RNA torsions, SO(3), U(n), and protein conformational pathways demonstrate the method’s feasibility and consistency.
arXiv:2608.29302v1 Announce Type: new Abstract: Open quantum systems lose energy and phase coherence through different dissipative processes, but these processes can produce overlapping dynamical sig...
arXiv:2610.01522v1 Announce Type: cross Abstract: Many scientific and machine learning systems, from molecular dynamics to diffusion models and beyond, are governed by stochastic dynamics with low-di...
Diffusion and flow-matching samplers integrate a learned probability-flow ODE from a large noise scale down to a small terminal floor $σ_{\min}$, at which the score is stiff and the flow develops a boundary layer. We treat $σ_{\min}$ as a singular-perturbation parameter and determine which fixed-step samplers are asymptotic-preserving (AP), that is, stable and uniformly accurate as $σ_{\min}\to0$, casting the criteria as an a posteriori audit: residual functionals with $σ_{\min}$-uniform coefficients, computable on a pretrained checkpoint without ground-truth scores or exact trajectories.
arXiv:2606. 28808v1 Announce Type: cross Abstract: We study the leading-order fluctuation of stochastic gradient Euler-Maruyama estimators for generalized non-reversible Langevin dynamics.
arXiv:2607. 24741v2 Announce Type: replace-cross Abstract: Positive two-marginal entropic optimal transport is solved by a nonlinear, positive, order-preserving, homogeneous Sinkhorn map.
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.