# Machine Learning Multiscale Interactions

arXiv: https://arxiv.org/abs/2605.25710 · HTML: https://mlsanity.com/paper/2605.25710/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 31 of its 66 references that are in the map.
- First posted on arXiv 25 May 2026.

## Builds on (most cited first, 30 of 31)

- [PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation](https://mlsanity.com/paper/1612.00593/) (2016)
- [PointNet++: Deep Hierarchical Feature Learning on Point Sets in a Metric Space](https://mlsanity.com/paper/1706.02413/) (2017)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Dynamic Graph CNN for Learning on Point Clouds](https://mlsanity.com/paper/1801.07829/) (2018)
- [Point Transformer](https://mlsanity.com/paper/2011.00931/) (2020)
- [KPConv: Flexible and Deformable Convolution for Point Clouds](https://mlsanity.com/paper/1904.08889/) (2019)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [DropEdge: Towards Deep Graph Convolutional Networks on Node Classification](https://mlsanity.com/paper/1907.10903/) (2019)
- [RandLA-Net: Efficient Semantic Segmentation of Large-Scale Point Clouds](https://mlsanity.com/paper/1911.11236/) (2019)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Large-scale Point Cloud Semantic Segmentation with Superpoint Graphs](https://mlsanity.com/paper/1711.09869/) (2017)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [PairNorm: Tackling Oversmoothing in GNNs](https://mlsanity.com/paper/1909.12223/) (2019)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [Graph neural networks for materials science and chemistry](https://mlsanity.com/paper/2208.09481/) (2022)
- [SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects](https://mlsanity.com/paper/2105.00304/) (2021)
- [Periodic Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2209.11807/) (2022)
- [Demystifying Oversmoothing in Attention-Based Graph Neural Networks](https://mlsanity.com/paper/2305.16102/) (2023)
- [Ewald-based Long-Range Message Passing for Molecular Graphs](https://mlsanity.com/paper/2303.04791/) (2023)
- [Self-positioning Point-based Transformer for Point Cloud Understanding](https://mlsanity.com/paper/2303.16450/) (2023)
- [So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems](https://mlsanity.com/paper/2205.14276/) (2022)
- [Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction](https://mlsanity.com/paper/2306.10045/) (2023)
- [Complete and Efficient Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2403.11857/) (2024)
- [Latent Ewald summation for machine learning of long-range interactions](https://mlsanity.com/paper/2408.15165/) (2024)
- [2D-3D Geometric Fusion Network using Multi-Neighbourhood Graph Convolution for RGB-D Indoor Scene Classification](https://mlsanity.com/paper/2009.11154/) (2020)
- [A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation](https://mlsanity.com/paper/2501.18369/) (2025)

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

- [NEMORA: Neural Equivariant Multipole Operators for Long-Range Atomistic Learning](https://mlsanity.com/paper/2610.10776/) (2026)

## Abstract (arXiv)

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of interactions. While machine learning force fields (MLFFs) offer near-quantum accuracy, the ubiquitous message-passing layers miss long-range many-body effects. Here we introduce the Multiscale Structural Ensemble (MuSE), a hierarchical model that uses Soft Coarse-Graining Pooling to construct coarse representations from smooth fractional assignments of atoms to coarse nodes, enabling MLFF modules to operate across multiple scales. MuSE is architecture-agnostic and coupled with SO3krates, MACE, and PaiNN MLFFs for both molecules and materials. We demonstrate the power of MuSE through Hessian-based benchmarks, folding trajectories for biomolecules, and energy profiles in molecule-graphene nanostructures, where MuSE accurately captures quantum-mechanical interactions at relevant scales -- unlike other recent long-range ML models.