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research article

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Van Gerwen, Puck Elisabeth  
•
Briling, Ksenia R.
•
Calvino Alonso, Yannick  
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March 7, 2024
Digital Discovery

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based models to methods based on the three-dimensional structure of reactants and products. In tandem, many representations have been developed to predict experimental targets, which may hold promise for barrier prediction as well. Here, we bring together all of these efforts and benchmark various methods (Morgan fingerprints, the DRFP, the CGR representation-based Chemprop, SLATMd, B2Rl2, EquiReact and language model BERT + RXNFP) for the prediction of computed activation barriers on three diverse datasets.|We benchmark various methods for the prediction of computed activation barriers on three diverse datasets.

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Type
research article
DOI
10.1039/d3dd00175j
Web of Science ID

WOS:001198223200001

Author(s)
Van Gerwen, Puck Elisabeth  
Briling, Ksenia R.
Calvino Alonso, Yannick  
Franke, Malte
Corminboeuf, Clemence  
Date Issued

2024-03-07

Publisher

Royal Soc Chemistry

Published in
Digital Discovery
Subjects

Physical Sciences

•

Technology

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Reaction-Center Information

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Automatic-Determination

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Reaction Mappings

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Prediction

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Enantioselectivity

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Identification

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Representation

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Exploration

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Molecules

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Chemistry

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
FunderGrant Number

H2020 European Research Council

180544

National Centre of Competence in Research (NCCR) "Sustainable chemical process through catalysis (Catalysis)

Swiss National Science Foundation (SNSF)

205602

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Available on Infoscience
April 17, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/207376
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