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research article

Prediction rigidities for data-driven chemistry

Chong, Sanggyu  
•
Bigi, Filippo  
•
Grasselli, Federico  
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August 23, 2024
Faraday Discussions

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the training efficiency whilst guaranteeing interpretability and transferability. In this work, we demonstrate the wide utility of prediction rigidities, a family of metrics derived from the loss function, in understanding the robustness of ML model predictions. We show that the prediction rigidities allow the assessment of the model not only at the global level, but also on the local or the component-wise level at which the intermediate (e.g. atomic, body-ordered, or range-separated) predictions are made. We leverage these metrics to understand the learning behavior of different ML models, and to guide efficient dataset construction for model training. We finally implement the formalism for a ML model targeting a coarse-grained system to demonstrate the applicability of the prediction rigidities to an even broader class of atomistic modeling problems.

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Type
research article
DOI
10.1039/d4fd00101j
Scopus ID

2-s2.0-85205905356

Author(s)
Chong, Sanggyu  

EPFL

Bigi, Filippo  

EPFL

Grasselli, Federico  

EPFL

Loche, Philip Robin  

EPFL

Kellner, Matthias Linus  

EPFL

Ceriotti, Michele  

EPFL

Date Issued

2024-08-23

Published in
Faraday Discussions
Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderFunding(s)Grant NumberGrant URL

Swiss National Science Foundation

200020_214879

Swiss National Science Foundation

182892

European Research Council

European Union’s Horizon 2020 research and innovation programme

101001890

RelationRelated workURL/DOI

IsSupplementedBy

Prediction Rigidities for Data-Driven Chemistry

https://github.com/SanggyuChong/faraday_discussions_2024

IsSupplementedBy

Prediction rigidities for data-driven chemistry

https://archive.materialscloud.org/record/2024.130
Available on Infoscience
October 22, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/241695
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