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Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

Authors: James L. McDonagh; Arnaldo F. Silva; Mark A. Vincent; Paul L. A. Popelier;
APC: 1,967.08 EUR

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

Abstract

We present an innovative method for predicting the dynamic electron correlation energy of an atom or a bond in a molecule utilizing topological atoms. Our approach uses the machine learning method Kriging (Gaussian Process Regression with a non-zero mean function) to predict these dynamic electron correlation energy contributions. The true energy values are calculated by partitioning the MP2 two-particle density-matrix via the Interacting Quantum Atoms (IQA) procedure. To our knowledge, this is the first time such energies have been predicted by a machine learning technique. We present here three important proof-of-concept cases: the water monomer, the water dimer, and the van der Waals complex H2···He. These cases represent the final step toward the design of a full IQA potential for molecular simulation. This final piece will enable us to consider situations in which dispersion is the dominant intermolecular interaction. The results from these examples suggest a new method by which dispersion potentials for molecular simulation can be generated.

Country
United Kingdom
Related Organizations
Keywords

ResearchInstitutes_Networks_Beacons/manchester_institute_of_biotechnology; name=Manchester Institute of Biotechnology, Manchester Institute of Biotechnology, Electron correlation, Machine learning, Force field, Interacting Quantum Atoms (IQA), FFLUX

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
38
Top 10%
Top 10%
Top 10%
Green
hybrid