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research article

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework

Suman, Divya  
•
Nigam, Jigyasa  
•
Saade, Sandra  
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June 25, 2025
Journal of Chemical Theory and Computation
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Type
research article
DOI
10.1021/acs.jctc.5c00522
Author(s)
Suman, Divya  

École Polytechnique Fédérale de Lausanne

Nigam, Jigyasa  

École Polytechnique Fédérale de Lausanne

Saade, Sandra  

École Polytechnique Fédérale de Lausanne

Pegolo, Paolo  

École Polytechnique Fédérale de Lausanne

Türk, Hanna  

École Polytechnique Fédérale de Lausanne

Zhang, Xing
Chan, Garnet Kin-Lic
Ceriotti, Michele  

École Polytechnique Fédérale de Lausanne

Date Issued

2025-06-25

Publisher

American Chemical Society (ACS)

Published in
Journal of Chemical Theory and Computation
Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderFunding(s)Grant NumberGrant URL

Samsung

Triad National Security

89233218CNA000001

European Research Council

101001890-FIAMMA

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Available on Infoscience
June 27, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/251679
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