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.
arXiv:2605. 13305v2 Announce Type: replace Abstract: Neural ordinary differential equations (Neural ODEs) often fit training trajectories while generalizing poorly to unseen initial conditions and long horizons.
arXiv:2510. 01788v2 Announce Type: replace Abstract: This work focuses on learning non-canonical Hamiltonian dynamics from data, where long-term predictions require the preservation of structure both in the learned model and in numerical schemes.
The paper introduces kernel-based methods for learning Hamiltonian systems directly from trajectory data, offering both a 2‑step approach (reconstruct trajectories first, then learn the Hamiltonian) and a 1‑step approach (joint inference). Experiments on mass‑spring dynamics, a nonlinear pendulum, and the Henon‑Heiles system show that the methods achieve accurate, data‑efficient predictions, outperforming 2‑step baselines especially when data are scarce, while preserving the Hamiltonian structure. The authors also provide a priori error estimates and a general numerical framework applicable to arbitrary dynamical systems.
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.
arXiv:2607. 07763v1 Announce Type: new Abstract: World models are typically trained to predict discrete-time physical dynamics with a fixed step size baked into the model weights, preventing prediction at variable temporal resolutions.
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. 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. 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:2510. 08906v2 Announce Type: replace-cross Abstract: Training set sampling methods are used to improve model performance and lower data costs in machine learning problems relevant to chemistry.
The paper proposes a continuous‑time generative framework that models time‑dependent data as evolution on a learned data manifold. By using pretrained score‑based models as geometric priors, it learns a vector field that drives data along score‑induced interpolation paths, enabling generation at arbitrary timestamps and temporal super‑resolution. The method includes a regression‑based training objective, a stability‑promoting term interpreted as denoising score matching, and a probabilistic extension for future trajectory distributions, demonstrated on natural video, PDE‑based fields, and molecular dynamics.
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...
arXiv:2606. 27029v1 Announce Type: new Abstract: Hamiltonian Neural Networks (HNNs) integrate physical priors into neural models by learning a system's Hamiltonian, improving generalization and sample efficiency.