# Reciprocal Space Attention for Learning Long-Range Interactions

arXiv: https://arxiv.org/abs/2510.13055 · HTML: https://mlsanity.com/paper/2510.13055/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 19 of its 62 references that are in the map.
- First posted on arXiv 15 Oct 2025.

## Builds on (most cited first, 19 of 19)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [RoFormer: Enhanced Transformer with Rotary Position Embedding](https://mlsanity.com/paper/2104.09864/) (2021)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Transformers are RNNs: Fast Autoregressive Transformers with Linear Attention](https://mlsanity.com/paper/2006.16236/) (2020)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [On the Bottleneck of Graph Neural Networks and its Practical Implications](https://mlsanity.com/paper/2006.05205/) (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)
- [A Note on Over-Smoothing for Graph Neural Networks](https://mlsanity.com/paper/2006.13318/) (2020)
- [UMA: A Family of Universal Models for Atoms](https://mlsanity.com/paper/2506.23971/) (2025)
- [SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects](https://mlsanity.com/paper/2105.00304/) (2021)
- [The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials](https://mlsanity.com/paper/2205.06643/) (2022)
- [Ewald-based Long-Range Message Passing for Molecular Graphs](https://mlsanity.com/paper/2303.04791/) (2023)
- [Latent Ewald summation for machine learning of long-range interactions](https://mlsanity.com/paper/2408.15165/) (2024)
- [PET-MAD, a lightweight universal interatomic potential for advanced materials modeling](https://mlsanity.com/paper/2503.14118/) (2025)
- [86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy](https://mlsanity.com/paper/2004.11658/) (2020)
- [Euclidean Fast Attention -- Machine Learning Global Atomic Representations at Linear Cost](https://mlsanity.com/paper/2412.08541/) (2024)
- [Neural P3M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs](https://mlsanity.com/paper/2409.17622/) (2024)
- [Universal Machine Learning Interatomic Potentials are Ready for Solid Ion Conductors](https://mlsanity.com/paper/2502.09970/) (2025)

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

- [Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approaches](https://mlsanity.com/paper/2605.19124/) (2026)

## Abstract (arXiv)

Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel at capturing local and semi-local interactions, they often prove insufficient when an explicit and efficient treatment of long-range interactions is required. To address this limitation, we introduce Reciprocal-Space Attention (RSA), a framework designed to capture long-range interactions in the Fourier domain. RSA can be integrated with any existing local or semi-local MLIP framework. The central contribution of this work is the mapping of a linear-scaling attention mechanism into Fourier space, enabling the explicit modeling of long-range interactions such as electrostatics and dispersion without relying on predefined charges or other empirical assumptions. We demonstrate the effectiveness of our method as a long-range correction to the MACE backbone across diverse benchmarks, including dimer binding curves, dispersion-dominated layered phosphorene exfoliation, and the molecular dipole density of bulk water. Our results show that RSA consistently captures long-range physics across a broad range of chemical and materials systems. The code and datasets for this work is available at https://github.com/rfhari/reciprocal_space_attention