Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ ZENODOarrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Other literature type . 2025
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
https://dx.doi.org/10.48550/ar...
Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Other literature type . 2025
License: CC BY
Data sources: Datacite
DBLP
Preprint . 2024
Data sources: DBLP
versions View all 4 versions
addClaim

Euclidean Fast Attention -- Machine Learning Global Atomic Representations at Linear Cost

Authors: Frank, Thorben; Unke, Oliver T.; Chmiela, Stefan; Mueller, Klaus-Robert;

Euclidean Fast Attention -- Machine Learning Global Atomic Representations at Linear Cost

Abstract

Long-range correlations are essential across numerous machine learning tasks, especially for data embedded in Euclidean space, where the relative positions and orientations of distant components are often critical for accurate predictions. Self-attention offers a compelling mechanism for capturing these global effects, but its quadratic complexity presents a significant practical limitation. This problem is particularly pronounced in computational chemistry, where the stringent efficiency requirements of machine learning force fields (MLFFs) often preclude accurately modeling long-range interactions. To address this, we introduce Euclidean fast attention (EFA), a linear-scaling attention-like mechanism designed for Euclidean data, which can be easily incorporated into existing model architectures. A core component of EFA are novel Euclidean rotary positional encodings (ERoPE), which enable efficient encoding of spatial information while respecting essential physical symmetries. We empirically demonstrate that EFA effectively captures diverse long-range effects, enabling EFA-equipped MLFFs to describe challenging chemical interactions for which conventional MLFFs yield incorrect results.

Keywords

Machine Learning, FOS: Computer and information sciences, Machine Learning (cs.LG)

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    1
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
Green