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research article

3DReact: Geometric Deep Learning for Chemical Reactions

van Gerwen, Puck  
•
Briling, Ksenia R.  
•
Bunne, Charlotte  
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August 12, 2024
Journal of Chemical Information and Modeling

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, we introduce 3DReact, a geometric deep learning model to predict reaction properties from three-dimensional structures of reactants and products. We demonstrate that the invariant version of the model is sufficient for existing reaction data sets. We illustrate its competitive performance on the prediction of activation barriers on the GDB7-22-TS, Cyclo-23-TS, and Proparg-21-TS data sets in different atom-mapping regimes. We show that, compared to existing models for reaction property prediction, 3DReact offers a flexible framework that exploits atom-mapping information, if available, as well as geometries of reactants and products (in an invariant or equivariant fashion). Accordingly, it performs systematically well across different data sets, atom-mapping regimes, as well as both interpolation and extrapolation tasks.

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Type
research article
DOI
10.1021/acs.jcim.4c00104
Scopus ID

2-s2.0-85198746422

PubMed ID

39007724

Author(s)
van Gerwen, Puck  

École Polytechnique Fédérale de Lausanne

Briling, Ksenia R.  

École Polytechnique Fédérale de Lausanne

Bunne, Charlotte  

École Polytechnique Fédérale de Lausanne

Somnath, Vignesh Ram  

École Polytechnique Fédérale de Lausanne

Laplaza, Ruben  

École Polytechnique Fédérale de Lausanne

Krause, Andreas  

École Polytechnique Fédérale de Lausanne

Corminboeuf, Clemence  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-08-12

Published in
Journal of Chemical Information and Modeling
Volume

64

Issue

15

Start page

5771

End page

5785

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
AIMM  
FunderFunding(s)Grant NumberGrant URL

Swiss National Science Foundation

National Centre of Competence in Research

180544

European Research Council

205602,817977

Available on Infoscience
January 24, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/243289
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