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  4. Divide-and-conquer potentials enable scalable and accurate predictions of forces and energies in atomistic systems
 
research article

Divide-and-conquer potentials enable scalable and accurate predictions of forces and energies in atomistic systems

Zeni, Claudio
•
Anelli, Andrea  
•
Glielmo, Aldo
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November 15, 2023
Digital Discovery

In committee of experts strategies, small datasets are extracted from a larger one and utilised for the training of multiple models. These models' predictions are then carefully weighted so as to obtain estimates which are dominated by the model(s) that are most informed in each domain of the data manifold. Here, we show how this divide-and-conquer philosophy provides an avenue in the making of machine learning potentials for atomistic systems, which is general across systems of different natures and efficiently scalable by construction. We benchmark this approach on various datasets and demonstrate that divide-and-conquer linear potentials are more accurate than their single model counterparts, while incurring little to no extra computational cost.|A divide-and-conquer strategy - where small datasets are extracted from a larger one and utilised to train multiple models, which are then carefully combined for prediction - provides an avenue for accurate machine learning potentials.

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Type
research article
DOI
10.1039/d3dd00155e
Web of Science ID

WOS:001108737700001

Author(s)
Zeni, Claudio
Anelli, Andrea  
Glielmo, Aldo
de Gironcoli, Stefano
Rossi, Kevin  
Date Issued

2023-11-15

Publisher

Royal Soc Chemistry

Published in
Digital Discovery
Volume

3

Issue

1

Start page

113

End page

121

Subjects

Physical Sciences

•

Technology

•

Molecular-Dynamics

•

Uncertainty

•

Performance

•

Field

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

European Union

824143

European Research Council (ERC) under the European Union

890414

Available on Infoscience
February 20, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/204437
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