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.
By Lake Yang, Antonio Malpica-Morales, Frank Ioannis Papadakis Wood, Serafim Kalliadasis
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.
By Cl\'ementine Court\`es (IRMA, MACARON), Emmanuel Franck (MACARON), Michael Kraus (IPP), Laurent Navoret (IRMA, MACARON), L\'eopold Tr\'emant (LML)
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.
By Yasamin Jalalian, Mostafa Samir, Boumediene Hamzi, Peyman Tavallali, Houman Owhadi
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.
By Johannes Mae{\ss}, Leon Werner, J. Thorben Frank, Winfried Ripken, Martin Michajlow, Joshua Futterer, Klaus-Robert M\"uller, Stefan Chmiela
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.
By Eli Laird, Corey Clark
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.
By Jonathan Weare, Aaron R. Dinner