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: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...
The paper introduces Langevin-Informed Transfer Learning (LITL), a method that recovers target Langevin dynamics from biased source samples using only black-box feedback. LITL learns the leading spectral structure of the target infinitesimal generator and the projected drift via Dirichlet representation learning, enabling kinetic reconstruction and slow-manifold gradient estimation. The authors provide finite-sample guarantees for eigenvalue, eigenfunction, and drift estimation, and demonstrate LITL’s ability to recover physical transition timescales, build kinetic structure from static generative samples, reconstruct spherical symmetries, and steer latent representations in trained neural networks.
The article reviews modern machine learning techniques for estimating the committor and related kinetic statistics from molecular dynamics simulations. It emphasizes self‑supervised methods that solve the underlying dynamical equations instead of relying on labeled data, and unifies various approaches—generator‑based PDEs, variational principles, Markov state models, dynamical Galerkin approximation, and neural networks—under a common operator framework. The review also discusses practical guidance for handling non‑Markovian effects, sampling strategies, and outlines future research directions such as connections to reinforcement learning and generative modeling.
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:2606. 04100v1 Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) enable efficient and accurate atomistic simulations but depend critically on the quality and diversity of the training data.
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.
arXiv:2606. 16138v1 Announce Type: cross Abstract: Recovering dynamical systems from noisy observations is a recurring challenge across scientific domains, including neuroscience and physics.
The paper introduces a new class of algorithms that embed existing automatic differentiation (AD) particle filter methods, enabling a bias‑variance tradeoff and reducing mean squared error in likelihood estimation for partially observed nonlinear stochastic dynamical systems. Unlike prior approaches, these algorithms only require a differentiable simulator of the latent dynamics, not explicit transition probabilities. Numerical experiments demonstrate that a hybrid method—using AD to refine a coarse solution from iterated filtering—outperforms current state‑of‑the‑art techniques on a challenging scientific benchmark.
arXiv:2603. 11249v4 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering.
arXiv:2607. 03513v1 Announce Type: cross Abstract: We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD).
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: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.