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.
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.
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.
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.
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. 27029v2 Announce Type: replace Abstract: Hamiltonian Neural Networks (HNNs) integrate physical priors into neural models by learning a system's Hamiltonian, improving generalization and sample efficiency.
arXiv:2606. 11277v1 Announce Type: new Abstract: Reliable extrapolation remains a central challenge for generative models in computational physics, because models trained over finite ranges of time, parameters, or geometries may produce physically inconsistent predictions outside the training distribution.
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.