Cited by 120Advanced Chemical Physics StudiesMachine Learning in Materials ScienceComputational Drug Discovery Methods

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The many-body expansion combined with neural networks

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Yao, Kun, Herr, John E., Parkhill, John·2017·The Journal of Chemical Physics

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Abstract

Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of calculations required for chemical accuracy is still prohibitively expensive for the ab initio MBE to compete with force field approximations for applications beyond single-point energies. Alongside the MBE, empirical models of ab initio potential energy surfaces have improved, especially non-linear models based on neural networks (NNs) which can reproduce ab initio potential energy surfaces rapidly and accurately. Although they are fast, NNs suffer from their own curse of dimensionality; they must be trained on a representative sample of chemical space. In this paper we examine the synergy of the MBE and NN’s and explore their complementarity. The MBE offers a systematic way to treat systems of arbitrary size while reducing the scaling problem of large systems. NN’s reduce, by a factor in excess of 106, the computational overhead of the MBE and reproduce the accuracy of ab initio calculations without specialized force fields. We show that for a small molecule extended system like methanol, accuracy can be achieved with drastically different chemical embeddings. To assess this we test a new chemical embedding which can be inverted to predict molecules with desired properties. We also provide our open-source code for the neural network many-body expansion, Tensormol.

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Authors: Yao, K., Herr, J. E., & Parkhill, J.
Affiliations: University of Notre Dame (US)
ORCID: Yao, Kun
Herr, John E.
Parkhill, John
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 2017-01-04
Volume: 146
Issue: 1
Pages: 014106-014106
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.4973380
OpenAlex: W2526734845
Cited by: 120
References: 106
Citations by year: 2026: 4 · 2025: 10 · 2024: 4 · 2023: 11 · 2022: 10 · 2021: 6 · 2020: 18 · 2019: 16 · 2018: 25 · 2017: 16
FWCI: 10.06
Type: journal article
Language: en
Open access: green
arxiv.org
Locations: The Journal of Chemical Physics (publishedVersion)
PubMed (publishedVersion)
arXiv (Cornell University) (submittedVersion)
arXiv (Cornell University)
Funders: UND chemistry dept startup funds
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Keywords: many-body expansion, artificial neural networks, ab initio potential energy surface, fragmentation methods, large-scale quantum chemistry, computational scaling, methanol, molecular property prediction

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The many-body expansion combined with neural networks

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