# Towards scientific machine learning for granular material simulations -- challenges and opportunities

arXiv: https://arxiv.org/abs/2504.08766 · HTML: https://mlsanity.com/paper/2504.08766/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 85 of its 232 references that are in the map.
- First posted on arXiv 1 Apr 2025.

## Builds on (most cited first, 30 of 85)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [PointNet++: Deep Hierarchical Feature Learning on Point Sets in a Metric Space](https://mlsanity.com/paper/1706.02413/) (2017)
- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Fourier Neural Operator for Parametric Partial Differential Equations](https://mlsanity.com/paper/2010.08895/) (2020)
- [DeepONet: Learning nonlinear operators for identifying differential equations based on the universal approximation theorem of operators](https://mlsanity.com/paper/1910.03193/) (2019)
- [Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges](https://mlsanity.com/paper/2104.13478/) (2021)
- [Geometric deep learning: going beyond Euclidean data](https://mlsanity.com/paper/1611.08097/) (2016)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [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)
- [FourCastNet: A Global Data-driven High-resolution Weather Model using Adaptive Fourier Neural Operators](https://mlsanity.com/paper/2202.11214/) (2022)
- [Neural Operator: Graph Kernel Network for Partial Differential Equations](https://mlsanity.com/paper/2003.03485/) (2020)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Machine learning accelerated computational fluid dynamics](https://mlsanity.com/paper/2102.01010/) (2021)
- [Message Passing Neural PDE Solvers](https://mlsanity.com/paper/2202.03376/) (2022)
- [Discovering Symbolic Models from Deep Learning with Inductive Biases](https://mlsanity.com/paper/2006.11287/) (2020)
- [Choose a Transformer: Fourier or Galerkin](https://mlsanity.com/paper/2105.14995/) (2021)
- [GNOT: A General Neural Operator Transformer for Operator Learning](https://mlsanity.com/paper/2302.14376/) (2023)
- [Interpretable machine learning: definitions, methods, and applications](https://mlsanity.com/paper/1901.04592/) (2019)
- [Geometry-Informed Neural Operator for Large-Scale 3D PDEs](https://mlsanity.com/paper/2309.00583/) (2023)
- [Transformer for Partial Differential Equations' Operator Learning](https://mlsanity.com/paper/2205.13671/) (2022)
- [GraphCast: Learning skillful medium-range global weather forecasting](https://mlsanity.com/paper/2212.12794/) (2022)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Geometric and Physical Quantities Improve E(3) Equivariant Message Passing](https://mlsanity.com/paper/2110.02905/) (2021)
- [Convolutional Neural Operators for robust and accurate learning of PDEs](https://mlsanity.com/paper/2302.01178/) (2023)
- [Poseidon: Efficient Foundation Models for PDEs](https://mlsanity.com/paper/2405.19101/) (2024)
- [Towards Multi-spatiotemporal-scale Generalized PDE Modeling](https://mlsanity.com/paper/2209.15616/) (2022)
- [TrajectoryNet: A Dynamic Optimal Transport Network for Modeling Cellular Dynamics](https://mlsanity.com/paper/2002.04461/) (2020)
- [Machine Learning of Linear Differential Equations using Gaussian Processes](https://mlsanity.com/paper/1701.02440/) (2017)

## Built on by (most cited first, 1 of 1)

- [A Critical Assessment of PINNs and Operator Learning for Geotechnical Engineering](https://mlsanity.com/paper/2512.24365/) (2025)

## Abstract (arXiv)

Micro-scale mechanisms, such as inter-particle and particle-fluid interactions, govern the behaviour of granular systems. While particle-scale simulations provide detailed insights into these interactions, their computational cost is often prohibitive. Attended by researchers from both the granular materials (GM) and machine learning (ML) communities, a recent Lorentz Center Workshop on "Machine Learning for Discrete Granular Media" brought the ML community up to date with GM challenges. This position paper emerged from the workshop discussions. We define granular materials and identify seven key challenges that characterise their distinctive behaviour across various scales and regimes, ranging from gas-like to fluid-like and solid-like. Addressing these challenges is essential for developing robust and efficient digital twins for granular systems in various industrial applications. To showcase the potential of ML to the GM community, we present classical and emerging machine/deep learning techniques that have been, or could be, applied to granular materials. We reviewed sequence-based learning models for path-dependent constitutive behaviour, followed by encoder-decoder type models for representing high-dimensional data. We then explore graph neural networks and recent advances in neural operator learning. Lastly, we discuss model-order reduction and probabilistic learning techniques for high-dimensional parameterised systems, which are crucial for quantifying uncertainties arising from physics-based and data-driven models. We present a workflow aimed at unifying data structures and modelling pipelines and guiding readers through the selection, training, and deployment of ML surrogates for granular material simulations. Finally, we illustrate the workflow's practical use with two representative examples, focusing on granular materials in solid-like and fluid-like regimes.