# Machine learning force-field model for kinetic Monte Carlo simulations of itinerant Ising magnets

arXiv: https://arxiv.org/abs/2411.19780 · HTML: https://mlsanity.com/paper/2411.19780/

## Key facts

- Cited by 6 papers in the map (data through 14 Oct 2026).
- Builds on 7 of its 63 references that are in the map.
- First posted on arXiv 29 Nov 2024.

## Builds on (most cited first, 7 of 7)

- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [Machine Learning for Condensed Matter Physics](https://mlsanity.com/paper/2005.14228/) (2020)
- [Machine learning dynamics of phase separation in correlated electron magnets](https://mlsanity.com/paper/2006.04205/) (2020)
- [Anomalous phase separation dynamics in a correlated electron system: machine-learning enabled large-scale kinetic Monte Carlo simulations](https://mlsanity.com/paper/2105.13304/) (2021)
- [Machine learning nonequilibrium electron forces for adiabatic spin dynamics](https://mlsanity.com/paper/2112.12124/) (2021)
- [Descriptors for Machine Learning Model of Generalized Force Field in Condensed Matter Systems](https://mlsanity.com/paper/2201.00798/) (2022)
- [Machine learning for phase ordering dynamics of charge density waves](https://mlsanity.com/paper/2303.03493/) (2023)

## Built on by (most cited first, 6 of 6)

- [Machine-learning force-field models for dynamical simulations of metallic magnets](https://mlsanity.com/paper/2602.18213/) (2026)
- [Equivariant Neural Networks for Force-Field Models of Lattice Systems](https://mlsanity.com/paper/2601.04104/) (2026)
- [Machine learning nonequilibrium phase transitions in charge-density wave insulators](https://mlsanity.com/paper/2601.07583/) (2026)
- [Graph neural network force fields for adiabatic dynamics of lattice Hamiltonians](https://mlsanity.com/paper/2603.02039/) (2026)
- [Magnetic HIP-NN for spin dynamics in disordered itinerant magnets](https://mlsanity.com/paper/2606.10349/) (2026)
- [Graph Neural Network Force Fields for Spin Dynamics in Metallic Magnets](https://mlsanity.com/paper/2607.28537/) (2026)

## Abstract (arXiv)

We present a scalable machine learning (ML) framework for large-scale kinetic Monte Carlo (kMC) simulations of itinerant electron Ising systems. As the effective interactions between Ising spins in such itinerant magnets are mediated by conducting electrons, the calculation of energy change due to a local spin update requires solving an electronic structure problem. Such repeated electronic structure calculations could be overwhelmingly prohibitive for large systems. Assuming the locality principle, a convolutional neural network (CNN) model is developed to directly predict the effective local field and the corresponding energy change associated with a given spin update based on Ising configuration in a finite neighborhood. As the kernel size of the CNN is fixed at a constant, the model can be directly scalable to kMC simulations of large lattices. Our approach is reminiscent of the ML force-field models widely used in first-principles molecular dynamics simulations. Applying our ML framework to a square-lattice double-exchange Ising model, we uncover unusual coarsening of ferromagnetic domains at low temperatures. Our work highlights the potential of ML methods for large-scale modeling of similar itinerant systems with discrete dynamical variables.