Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The Journal of Chemical Physics
Max VeitMichele Ceriotti

Abstract

The molecular dipole moment (μ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via the ground state electron density-from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). In this work, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting "MuML" models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fr...Continue Reading

References

Apr 21, 2007·The Journal of Chemical Physics·Patrick BultinckRamon Carbó-Dorca
May 16, 2007·Physical Review Letters·Jörg Behler, Michele Parrinello
Nov 26, 2008·Chemical Communications : Chem Comm·Timothy C Lillestolen, Richard J Wheatley
May 21, 2010·Physical Review Letters·Albert P BartókGábor Csányi
Jan 24, 2012·Annual Review of Physical Chemistry·Sylvie Roke, Grazia Gonella
Mar 10, 2012·Physical Review Letters·Matthias RuppO Anatole von Lilienfeld
Apr 17, 2014·The Journal of Chemical Physics·D GeldofC Van Alsenoy
May 7, 2014·The Journal of Physical Chemistry. a·A Leif Hickey, Christopher N Rowley
Jan 1, 2014·Scientific Data·Raghunathan RamakrishnanO Anatole von Lilienfeld
May 14, 2013·Journal of Chemical Theory and Computation·T VerstraelenM Waroquier
Jun 9, 2009·Journal of Chemical Theory and Computation·Chris M Handley, Paul L A Popelier
Sep 9, 2008·Journal of Chemical Theory and Computation·Michael G DarleyPaul L A Popelier
Nov 1, 2005·Journal of Chemical Theory and Computation·Anthony J Stone
Jul 8, 2016·Journal of Chemical Theory and Computation·Toon VerstraelenPaul W Ayers
Jul 13, 2016·Proceedings of the National Academy of Sciences of the United States of America·Tobias MorawietzJörg Behler
Nov 18, 2017·Chemical Science·Michael GasteggerPhilipp Marquetand
Dec 16, 2017·Science Advances·Albert P BartókMichele Ceriotti
Feb 6, 2018·Physical Review Letters·Andrea GrisafiMichele Ceriotti
Mar 22, 2018·Journal of Chemical Theory and Computation·Diptarka Hait, Martin Head-Gordon
Jul 2, 2018·The Journal of Chemical Physics·K T SchüttK-R Müller
Jul 2, 2018·The Journal of Chemical Physics·Felix A FaberO Anatole von Lilienfeld
Jul 2, 2018·The Journal of Chemical Physics·Giulio ImbalzanoMichele Ceriotti
Jul 25, 2018·The Journal of Physical Chemistry Letters·Andrew E SifainSergei Tretiak
Oct 31, 2018·Nature Communications·Federico M ParuzzoLyndon Emsley
Nov 23, 2018·Physical Chemistry Chemical Physics : PCCP·Michael J WillattMichele Ceriotti
Jan 4, 2019·Journal of Chemical Theory and Computation·Félix MusilMichele Ceriotti
Feb 9, 2019·Proceedings of the National Academy of Sciences of the United States of America·David M WilkinsMichele Ceriotti
Feb 17, 2019·The Journal of Chemical Physics·Anders S ChristensenO Anatole von Lilienfeld
Feb 23, 2019·Journal of Chemical Theory and Computation·Max VeitGábor Csányi
Mar 16, 2019·Journal of Chemical Theory and Computation·Tommaso GiovanniniChiara Cappelli
May 3, 2019·Journal of Chemical Theory and Computation·Oliver T Unke, Markus Meuwly
Nov 30, 2019·The Journal of Chemical Physics·Andrea Grisafi, Michele Ceriotti
Jan 17, 2020·The Journal of Chemical Physics·Eamon K ConwayJonathan Tennyson
Apr 4, 2020·The Journal of Chemical Physics·Venkat KapilMichele Ceriotti

❮ Previous
Next ❯

Citations

Jan 22, 2021·Physical Chemistry Chemical Physics : PCCP·Miruna T Cretu, Jesús Pérez-Ríos
Dec 10, 2020·The Journal of Chemical Physics·Janus J Eriksen
Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
May 5, 2021·The Journal of Chemical Physics·Michele CeriottiO Anatole von Lilienfeld
May 31, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Marie-Pierre Gaigeot
Jun 25, 2021·The Journal of Physical Chemistry Letters·Janus J Eriksen
Jun 25, 2021·Chemical Science·Andrea GrisafiMichele Ceriotti
Jul 10, 2021·The Journal of Chemical Physics·Zachary L GlickC David Sherrill
Jul 22, 2021·Journal of Chemical Theory and Computation·Luis Itza Vazquez-SalazarMarkus Meuwly
Jul 27, 2021·Chemical Reviews·Felix MusilMichele Ceriotti
Aug 17, 2021·Chemical Reviews·Volker L DeringerGábor Csányi
Aug 28, 2021·Chemical Science·Julia Westermayr, Reinhard J Maurer
Oct 21, 2021·Journal of Chemical Theory and Computation·Alan M LewisMariana Rossi

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.