Data-driven construction of a generalized kinetic collision operator from molecular dynamics
- URL: http://arxiv.org/abs/2503.24208v2
- Date: Fri, 04 Apr 2025 21:43:31 GMT
- Title: Data-driven construction of a generalized kinetic collision operator from molecular dynamics
- Authors: Yue Zhao, Joshua W. Burby, Andrew Christlieb, Huan Lei,
- Abstract summary: We introduce a data-driven approach to learn a generalized kinetic collision operator from molecular dynamics.<n>Results show that preserving the broadly overlooked anisotropic nature of the collision energy transfer is crucial for predicting the plasma kinetics with non-negligible correlations.
- Score: 8.64881391784784
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: We introduce a data-driven approach to learn a generalized kinetic collision operator directly from molecular dynamics. Unlike the conventional (e.g., Landau) models, the present operator takes an anisotropic form that accounts for a second energy transfer arising from the collective interactions between the pair of collision particles and the environment. Numerical results show that preserving the broadly overlooked anisotropic nature of the collision energy transfer is crucial for predicting the plasma kinetics with non-negligible correlations, where the Landau model shows limitations.
Related papers
- Symmetry-protected topology and deconfined solitons in a multi-link $\mathbb{Z}_2$ gauge theory [45.88028371034407]
We study a $mathbbZ$ lattice gauge theory defined on a multi-graph with links that can be visualized as great circles of a spherical shell.<n>We show that this leads to state-dependent tunneling amplitudes underlying a phenomenon analogous to the Peierls instability.<n>By performining a detailed analysis based on matrix product states, we prove that charge deconfinement emerges as a consequence of charge-fractionalization.
arXiv Detail & Related papers (2026-03-02T22:59:25Z) - Topological Boundary Time Crystal Oscillations [39.146761527401424]
Boundary time crystals (BTCs) break time-translation symmetry and exhibit long-lived, robust oscillations insensitive to initial conditions.<n>We show that collective spin BTCs can admit emergent topological winding numbers in operator space.<n>Our results frame BTC dynamics as a form of topologically constrained operator space transport.
arXiv Detail & Related papers (2026-02-19T19:00:17Z) - Learning collision operators from plasma phase space data using differentiable simulators [0.0]
This work combines a differentiable kinetic simulator with a gradient-based optimisation method to learn the collisional operators that best describe the phase space dynamics.<n>We test our method using data from two-dimensional Particle-in-Cell simulations of spatially uniform thermal plasmas.
arXiv Detail & Related papers (2026-01-15T22:31:26Z) - Fast spectral separation method for kinetic equation with anisotropic non-stationary collision operator retaining micro-model fidelity [13.462104954140088]
We present a data-driven collisional operator for one-component plasmas, learned from molecular dynamics simulations.<n>The proposed operator features an anisotropic, non-stationary collision kernel that accounts for particle correlations.<n> Numerical experiments demonstrate that the proposed model accurately captures plasma dynamics in the moderately coupled regime.
arXiv Detail & Related papers (2025-10-16T19:27:03Z) - Fast-Forward Lattice Boltzmann: Learning Kinetic Behaviour with Physics-Informed Neural Operators [37.65214107289304]
We introduce a physics-informed neural operator framework for the lattice Boltzmann equation (LBE)<n>Our framework is discretization-invariant, enabling models trained on coarse lattices to generalise to finer ones.<n>Results demonstrate robustness across complex flow scenarios, including von Karman vortex shedding, ligament breakup, and bubble adhesion.
arXiv Detail & Related papers (2025-09-26T14:36:23Z) - TICA-Based Free Energy Matching for Machine-Learned Molecular Dynamics [39.146761527401424]
We introduce a complementary energy matching term into the loss function.<n>We evaluate our framework on the Chignolin protein using the CGSchNet model.<n>While energy matching did not yield statistically significant improvements in accuracy, it revealed distinct tendencies in how models generalize the free energy surface.
arXiv Detail & Related papers (2025-09-18T04:22:25Z) - Is memory all you need? Data-driven Mori-Zwanzig modeling of Lagrangian particle dynamics in turbulent flows [38.33325744358047]
We show how one can learn a surrogate dynamical system that is able to evolve a turbulent Lagrangian trajectory in a way that is point-wise accurate for short-time predictions.<n>This opens up a range of new applications, for example, for the control of active Lagrangian agents in turbulence.
arXiv Detail & Related papers (2025-07-21T20:50:55Z) - Neural Message Passing Induced by Energy-Constrained Diffusion [79.9193447649011]
We propose an energy-constrained diffusion model as a principled interpretable framework for understanding the mechanism of MPNNs.
We show that the new model can yield promising performance for cases where the data structures are observed (as a graph), partially observed or completely unobserved.
arXiv Detail & Related papers (2024-09-13T17:54:41Z) - Latent Space Energy-based Neural ODEs [73.01344439786524]
This paper introduces novel deep dynamical models designed to represent continuous-time sequences.<n>We train the model using maximum likelihood estimation with Markov chain Monte Carlo.<n> Experimental results on oscillating systems, videos and real-world state sequences (MuJoCo) demonstrate that our model with the learnable energy-based prior outperforms existing counterparts.
arXiv Detail & Related papers (2024-09-05T18:14:22Z) - Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks [36.136619420474766]
We use a graph-convolutional neural network architecture to develop a highly automated training pipeline for coarse grained force fields.
We show that this approach yields highly accurate force fields, but also that these force fields are more transferable through a variety of thermodynamic conditions.
arXiv Detail & Related papers (2024-06-17T21:44:05Z) - Quantized Thouless pumps protected by interactions in dimerized Rydberg tweezer arrays [41.94295877935867]
In the noninteracting case, quantized Thouless pumps can only occur when a topological singularity is encircled adiabatically.
In the presence of interactions, such topological transport can even persist for exotic paths in which the system gets arbitrarily close to the noninteracting singularity.
arXiv Detail & Related papers (2024-02-14T16:58:21Z) - Exploring exact-factorization-based trajectories for low-energy dynamics
near a conical intersection [0.0]
We study low-energy dynamics generated by a two-dimensional Jahn-Teller Hamiltonian in the vicinity of a conical intersection.
We employ the exact factorization to understand how to model accurately low-energy dynamics in the vicinity of a conical intersection.
arXiv Detail & Related papers (2024-01-26T11:46:38Z) - Dynamical separation of charge and energy transport in one-dimensional Mott insulators [0.0]
One-dimensional Mott insulators can be described using the sine-Gordon model.
We demonstrate that this model exhibits separation of the transport of topological charge vs. energy.
arXiv Detail & Related papers (2023-11-27T19:00:02Z) - A Unified Interface Model for Dissipative Transport of Bosons and
Fermions [0.0]
We study the directed transport of bosons along a one dimensional lattice in a dissipative setting, where the hopping is only facilitated by coupling to a Markovian reservoir.
By combining simulations with a field-theoretic analysis, we investigate the current fluctuations for this process and determine its behavior.
These findings are relevant for experiments with cold atoms or long-lived quasi-particles in nanophotonic lattices, where such transport scenarios can be realized.
arXiv Detail & Related papers (2023-11-16T19:00:01Z) - NeuroFluid: Fluid Dynamics Grounding with Particle-Driven Neural
Radiance Fields [65.07940731309856]
Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids.
In this paper, we consider a partially observable scenario known as fluid dynamics grounding.
We propose a differentiable two-stage network named NeuroFluid.
It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities.
arXiv Detail & Related papers (2022-03-03T15:13:29Z) - A2I Transformer: Permutation-equivariant attention network for pairwise
and many-body interactions with minimal featurization [0.1469945565246172]
In this work, we suggest an end-to-end model which directly predicts per-atom energy from the coordinates of particles.
We tested our model against several challenges in molecular simulation problems, including periodic boundary condition (PBC), $n$-body interaction, and binary composition.
arXiv Detail & Related papers (2021-10-27T12:18:25Z) - Learning Neural Generative Dynamics for Molecular Conformation
Generation [89.03173504444415]
We study how to generate molecule conformations (textiti.e., 3D structures) from a molecular graph.
We propose a novel probabilistic framework to generate valid and diverse conformations given a molecular graph.
arXiv Detail & Related papers (2021-02-20T03:17:58Z) - Analog cosmological reheating in an ultracold Bose gas [58.720142291102135]
We quantum-simulate the reheating-like dynamics of a generic cosmological single-field model in an ultracold Bose gas.
Expanding spacetime as well as the background oscillating inflaton field are mimicked in the non-relativistic limit.
The proposed experiment has the potential of exploring the evolution up to late times even beyond the weak coupling regime.
arXiv Detail & Related papers (2020-08-05T18:00:26Z) - Dynamics of large deviations in the hydrodynamic limit: Non-interacting
systems [0.0]
We study the dynamics of the energy transferred across a point along a quantum chain.
We consider the transverse field Ising and harmonic chains as prototypical models of non-interacting fermionic and bosonic excitations.
arXiv Detail & Related papers (2020-07-23T16:33:58Z) - Probing eigenstate thermalization in quantum simulators via
fluctuation-dissipation relations [77.34726150561087]
The eigenstate thermalization hypothesis (ETH) offers a universal mechanism for the approach to equilibrium of closed quantum many-body systems.
Here, we propose a theory-independent route to probe the full ETH in quantum simulators by observing the emergence of fluctuation-dissipation relations.
Our work presents a theory-independent way to characterize thermalization in quantum simulators and paves the way to quantum simulate condensed matter pump-probe experiments.
arXiv Detail & Related papers (2020-07-20T18:00:02Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.