arXiv:2601. 22123v4 Announce Type: replace Abstract: Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration.
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.
Neural Transport Nested Sampling (NTNS) is a new sampling algorithm that merges nested sampling with neural flow-based methods to sample from Boltzmann distributions of molecular systems. It employs a flow-matching velocity as the drift in a Metropolis–Hastings corrected Langevin kernel within a nested sampling loop, requiring only target energy evaluations and enabling scalable estimation of the full partition function for high-dimensional particle systems. Benchmarks on Lennard–Jones clusters up to 55 particles show NTNS reduces interatomic distance and energy Wasserstein errors by more than an order of magnitude compared to leading neural baselines, while also providing a calibrated, temperature-resolved partition function estimate that captures phase structure from a single run.
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:2607. 07519v1 Announce Type: new Abstract: We address the problem of efficiently sampling multimodal probability distributions, where standard Markov Chain Monte Carlo methods often suffer from poor mixing and mode trapping.
We address the problem of efficiently sampling multimodal probability distributions, where standard Markov Chain Monte Carlo methods often suffer from poor mixing and mode trapping. To mitigate these issues, we propose Gradient-free Riemannian Langevin Sampler (GRiLS), a novel proposal that improves exploration without requiring gradient evaluations of the target density.
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:2607. 29158v1 Announce Type: cross Abstract: We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations.
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. 02455v1 Announce Type: new Abstract: Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems.
arXiv:2606. 01086v1 Announce Type: cross Abstract: Flow and diffusion models generate high-quality samples in many modalities; however, many network evaluations are required during inference due to numerical integration of an underlying differential equation.
arXiv:2510. 12311v2 Announce Type: replace-cross Abstract: We develop interacting particle algorithms for learning latent variable models with energy-based priors.