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  4. SPA<sup>H</sup>M(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations
 
research article

SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations

Briling, Ksenia R.  
•
Calvino Alonso, Yannick  
•
Fabrizio, Alberto  
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February 13, 2024
Journal of Chemical Theory and Computation

Recently, we introduced a class of molecular representations for kernel-based regression methods─the spectrum of approximated Hamiltonian matrices (SPAHM)─that takes advantage of lightweight one-electron Hamiltonians traditionally used as a self-consistent field initial guess. The original SPAHM variant is built from occupied-orbital energies (i.e., eigenvalues) and naturally contains all of the information about nuclear charges, atomic positions, and symmetry requirements. Its advantages were demonstrated on data sets featuring a wide variation of charge and spin, for which traditional structure-based representations commonly fail. SPAHM(a,b), as introduced here, expand the eigenvalue SPAHM into local and transferable representations. They rely upon one-electron density matrices to build fingerprints from atomic and bond density overlap contributions inspired from preceding state-of-the-art representations. The performance and efficiency of SPAHM(a,b) is assessed on the predictions for data sets of prototypical organic molecules (QM7) of different charges and azoheteroarene dyes in an excited state. Overall, both SPAHM(a) and SPAHM(b) outperform state-of-the-art representations on difficult prediction tasks such as the atomic properties of charged open-shell species and of π-conjugated systems.

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Type
research article
DOI
10.1021/acs.jctc.3c01040
Scopus ID

2-s2.0-85183523060

PubMed ID

38227222

Author(s)
Briling, Ksenia R.  

École Polytechnique Fédérale de Lausanne

Calvino Alonso, Yannick  

École Polytechnique Fédérale de Lausanne

Fabrizio, Alberto  

École Polytechnique Fédérale de Lausanne

Corminboeuf, Clemence  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-02-13

Published in
Journal of Chemical Theory and Computation
Volume

20

Issue

3

Start page

1108

End page

1117

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
FunderFunding(s)Grant NumberGrant URL

European Research Council

817977

EPFL

Swiss National Science Foundation

205602

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Available on Infoscience
January 16, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/242886
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