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Eike Eberhard

dblp:390/1444 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
Graph learning · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning › graph neural network › geometric graph neural network
equivariant graph neural network
0.912025
Learning Equivariant Non-Local Electron Density Functionals · ICLR 2025
Machine learning › Graph learning › molecular representation learning › molecular graph learning
molecular property prediction
0.912025
Learning Equivariant Non-Local Electron Density Functionals · ICLR 2025
Computational science and engineering › computational chemistry › electronic structure calculation
density functional theory
0.912025
Learning Equivariant Non-Local Electron Density Functionals · ICLR 2025

Methods — techniques the papers use, named apart from their topics

self-consistent field solver · 1.7equivariant graph neural network · 1.7
YearPublicationVenuePosition
2025 Learning Equivariant Non-Local Electron Density Functionals
abstract
The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-designed approximations suffer from insufficient accuracy, limited scalability, or dependence on costly reference data. To address these issues, we introduce Equivariant Graph Exchange Correlation (EG-XC), a novel non-local XC functional based on equivariant graph neural networks (GNNs). Where previous works relied on semi-local functionals or fixed-size descriptors of the density, we compress the electron density into an SO(3)-equivariant nuclei-centered point cloud for efficient non-local atomic-range interactions. By applying an equivariant GNN on this point cloud, we capture molecular-range interactions in a scalable and accurate manner. To train EG-XC, we differentiate through a self-consistent field solver requiring only energy targets. In our empirical evaluation, we find EG-XC to accurately reconstruct `gold-standard' CCSD(T) energies on MD17. On out-of-distribution conformations of 3BPA, EG-XC reduces the relative MAE by 35% to 50%. Remarkably, EG-XC excels in data efficiency and molecular size extrapolation on QM9, matching force fields trained on 5 times more and larger molecules. On identical training sets, EG-XC yields on average 51% lower MAEs.
Nicholas Gao, Eike Eberhard, Stephan Günnemann
ICLR2