# Learning dislocation dynamics mobility laws from large-scale MD simulations

arXiv: https://arxiv.org/abs/2309.14450 · HTML: https://mlsanity.com/paper/2309.14450/

## Key facts

- Cited by 4 papers in the map (data through 14 Oct 2026).
- Builds on 10 of its 75 references that are in the map.
- First posted on arXiv 25 Sep 2023.

## Builds on (most cited first, 10 of 10)

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Layer Normalization](https://mlsanity.com/paper/1607.06450/) (2016)
- [Gaussian Error Linear Units (GELUs)](https://mlsanity.com/paper/1606.08415/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Relational inductive biases, deep learning, and graph networks](https://mlsanity.com/paper/1806.01261/) (2018)
- [Learning to Simulate Complex Physics with Graph Networks](https://mlsanity.com/paper/2002.09405/) (2020)
- [Learning Mesh-Based Simulation with Graph Networks](https://mlsanity.com/paper/2010.03409/) (2020)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [Accelerating discrete dislocation dynamics simulations with graph neural networks](https://mlsanity.com/paper/2208.03296/) (2022)

## Built on by (most cited first, 4 of 4)

- [Scaling Kinetic Monte-Carlo Simulations of Grain Growth with Combined Convolutional and Graph Neural Networks](https://mlsanity.com/paper/2511.17848/) (2025)
- [Grand canonical generative diffusion model for crystalline phases and grain boundaries](https://mlsanity.com/paper/2408.15601/) (2024)
- [Learning noisy phase transition dynamics from stochastic partial differential equations](https://mlsanity.com/paper/2604.09664/) (2026)
- [SPLIT-PINN: Separable Probability Learning Technique via Physics-Informed Neural Networks for High-Dimensional Probabilistic Modeling](https://mlsanity.com/paper/2606.04000/) (2026)

## Abstract (arXiv)

The computational method of discrete dislocation dynamics (DDD), used as a coarse-grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool to study metal plasticity arising from the collective behavior of dislocations. As a mesoscale approach, motion of dislocations in the DDD model is prescribed via the mobility law; a function which specifies how dislocation lines should respond to the driving force. However, the development of traditional hand-crafted mobility laws can be a cumbersome task and may involve detrimental simplifications. Here we introduce a machine-learning (ML) framework to streamline the development of data-driven mobility laws which are modeled as graph neural networks (GNN) trained on large-scale Molecular Dynamics (MD) simulations of crystal plasticity. We illustrate our approach on BCC tungsten and demonstrate that our GNN mobility implemented in large-scale DDD simulations accurately reproduces the challenging tension/compression asymmetry observed in ground-truth MD simulations while correctly predicting the flow stress at lower straining rate conditions unseen during training, thereby demonstrating the ability of our method to learn relevant dislocation physics. Our DDD+ML approach opens new promising avenues to improve fidelity of the DDD model and to incorporate more complex dislocation motion behaviors in an automated way, providing a faithful proxy for dislocation dynamics several orders of magnitude faster than ground-truth MD simulations.