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research article

A recipe for cracking the quantum scaling limit with machine learned electron densities

Rackers, Joshua A.
•
Tecot, Lucas
•
Geiger, Mario  
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March 1, 2023
Machine Learning-Science And Technology

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on traditional electronic structure calculations. We present a machine learning (ML) method to break through this scaling limit for electron densities. We show that Euclidean neural networks can be trained to predict molecular electron densities from limited data. By learning the electron density, the model can be trained on small systems and make accurate predictions on large ones. In the context of water clusters, we show that an ML model trained on clusters of just 12 molecules contains all the information needed to make accurate electron density predictions on cluster sizes of 50 or more, beyond the scaling limit of current quantum chemistry methods.

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Type
research article
DOI
10.1088/2632-2153/acb314
Web of Science ID

WOS:000939741100001

Author(s)
Rackers, Joshua A.
•
Tecot, Lucas
•
Geiger, Mario  
•
Smidt, Tess E.
Date Issued

2023-03-01

Publisher

IOP Publishing Ltd

Published in
Machine Learning-Science And Technology
Volume

4

Issue

1

Article Number

015027

Subjects

Computer Science, Artificial Intelligence

•

Computer Science, Interdisciplinary Applications

•

Multidisciplinary Sciences

•

Computer Science

•

Science & Technology - Other Topics

•

machine learning

•

electron density

•

quantum chemistry

•

water

•

functional-theory

•

forces

•

efficient

•

symmetry

•

theorem

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
PCSL  
Available on Infoscience
March 27, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/196542
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