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.
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: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:2604. 02121v2 Announce Type: replace-cross Abstract: Stochastic kinetic models are ubiquitous in physics, yet inferring their parameters from experimental data remains challenging.
arXiv:2607. 15682v1 Announce Type: new Abstract: Sampling from an unnormalized Boltzmann density requires proposals that move probability mass globally while retaining enough path-probability information for statistical correction.
arXiv:2608. 07648v1 Announce Type: cross Abstract: Sampling high-dimensional probability distributions is a central task in scientific computing, with applications ranging from Bayesian inference to statistical physics and molecular simulation.
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.
The paper introduces Hessian-free high-resolution (HFHR) dynamics, an extension of underdamped Langevin dynamics that incorporates reversible position diffusion for sampling in machine learning. It provides an explicit quantitative contraction rate under a position Poincaré inequality, weighted Hessian and Laplacian bounds, and a compact Sobolev embedding, even when the potential is non‑convex. For the HFHR Monte Carlo algorithm, a path‑space Girsanov argument yields a non‑asymptotic convergence bound and an explicit iteration complexity in total variation distance, improving on previous HFHR results and demonstrating benefits of a positive diffusion parameter through numerical experiments.
arXiv:2603. 20467v2 Announce Type: replace-cross Abstract: Stochastic differential equations (SDEs), which serve as the governing equations for dynamical systems in a broad range of applications, can become cost-prohibitive for numerical simulation at scales necessary for quantifying key properties.
arXiv:2609.37392v1 Announce Type: new Abstract: Modeling the temporal evolution of macroscopic properties of complex systems is an important scientific task. To predict this evolution without full mi...
arXiv:2608. 06283v1 Announce Type: new Abstract: We study the problem of sampling from target distributions whose potentials are simultaneously non-smooth, subject to superlinear gradient growth, and non-convex.
arXiv:2601. 21284v2 Announce Type: replace-cross Abstract: Diffusion models have emerged as powerful generative tools for modeling complex data distributions, yet their purely data-driven nature limits applicability in engineering and scientific problems where physical laws must be respected.