Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'
 
research article

Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'

Van Gerwen, Puck Elisabeth  
•
Wodrich, Matthew D.  
•
Laplaza, Ruben  
Show more
December 1, 2023
Machine Learning-Science And Technology

Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors argue, amongst other points, that deep learning models relying on atom-mapped reaction SMILES are more appropriate for the same task. This raises the question: are deep learning models sounding the death knell for kernel based models? By studying several datasets that vary in the type of chemical (i.e. high-quality atom-mapping) and structural information (i.e. Cartesian coordinates of reactants and products) contained within, we illustrate that physics-based representations combined with kernel models are competitive with deep learning models. Indeed, in some cases, such as when reaction barriers are sensitive to the geometry, physics-based models represent the only viable candidate. Furthermore, we illustrate that the good performance of deep learning models relies on high-quality atom-mapping, which comes with significant human time-cost and, in some cases, is impossible. As such, both physics-based and graph models offer their own relative benefits to predict reaction barriers of differing datasets.

  • Details
  • Metrics
Type
research article
DOI
10.1088/2632-2153/acee43
Web of Science ID

WOS:001079391100001

Author(s)
Van Gerwen, Puck Elisabeth  
Wodrich, Matthew D.  
Laplaza, Ruben  
Corminboeuf, Clemence  
Date Issued

2023-12-01

Published in
Machine Learning-Science And Technology
Volume

4

Issue

4

Article Number

048002

Subjects

Technology

•

Machine Learning

•

Quantum Chemistry

•

Chemical Reactions

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

FunderGrant Number

Malte Franke (related work on the Proparg-21-TS dataset) as well as Alexandre Schoepfer and Ksenia Briling (helpful discussions) are acknowledged. The authors are grateful to the EPFL and the National Centre of Competence in Research (NCCR) 'Sustainable ch

EPFL

180544

National Centre of Competence in Research (NCCR) 'Sustainable chemical process through catalysis' (Catalysis) of the Swiss National Science Foundation

RelationURL/DOI

IsOriginalFormOf

https://infoscience.epfl.ch/record/297740?&ln=fr
Available on Infoscience
February 14, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/203723
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés