A nested molecule-independent neural network approach for high-quality potential fits

The Journal of Physical Chemistry. a
Sergei ManzhosTucker Carrington

Abstract

It is shown that neural networks (NNs) are efficient and effective tools for fitting potential energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH and H2CO, we develop a nested neural network technique in which we first fit an approximate NN potential and then use another NN to fit the difference of the true potential and the approximate potential. The root-mean-square error (RMSE) of the H2O surface is 1 cm(-1). For the 6-D HOOH and H2CO surfaces, the nested approach does almost as well attaining a RMSE of 2 cm(-1). The quality of the NN surfaces is verified by calculating vibrational spectra. For all three molecules, most of the low-lying levels are within 1 cm(-1) of the exact results. On the basis of these results, we propose that the nested NN approach be considered a method of choice for both simple potentials, for which it is relatively easy to guess a good fitting function, and complicated (e.g., double well) potentials for which it is much harder to deduce an appropriate fitting function. The number of fitting parameters is only moderately larger for the 6-D than for the 3-D potentials, and for all three molecules, decreasing the desired RMSE increases only slightly the number of re...Continue Reading

References

May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mirjana Mladenović
Mar 29, 2003·Neural Networks : the Official Journal of the International Neural Network Society·Ah Chung Tsoi, Franco Scarselli
Mar 12, 2004·Annual Review of Physical Chemistry·T HollebeekH Rabitz
Jul 23, 2004·The Journal of Chemical Physics·Neil ShenviHerschel Rabitz
Jul 30, 2004·The Journal of Chemical Physics·Christian R Evenhuis, Michael A Collins
Nov 20, 2004·The Journal of Chemical Physics·Gloria E Moyano, Michael A Collins
Mar 3, 2005·The Journal of Chemical Physics·Xinchuan HuangJoel M Bowman
May 5, 2005·Proceedings of the National Academy of Sciences of the United States of America·Richard A Friesner
Jun 7, 2005·Neural Networks : the Official Journal of the International Neural Network Society·Juan C Valle-LisboaEduardo Mizraji
Aug 23, 2005·Neural Networks : the Official Journal of the International Neural Network Society·Vladimir G Red'koDanil V Prokhorov
Jan 1, 2005·Journal of Chemical Theory and Computation·James B Witkoskie, Douglas J Doren

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Citations

Sep 13, 2006·The Journal of Chemical Physics·Sergei Manzhos, Tucker Carrington
Nov 30, 2006·The Journal of Chemical Physics·Sergei Manzhos, Tucker Carrington
Dec 3, 2008·The Journal of Chemical Physics·George L Barnes, Edwin L Sibert
Oct 24, 2007·The Journal of Chemical Physics·Jeffery Ludwig, Dionisios G Vlachos
May 23, 2012·The Journal of Chemical Physics·K V Jovan JoseJörg Behler
Aug 10, 2013·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Nov 9, 2010·The Journal of Chemical Physics·Pei-Yu ZhangKe-Li Han
Apr 26, 2013·The Journal of Chemical Physics·Jun ChenDong H Zhang
Jul 14, 2007·The Journal of Chemical Physics·Sergei Manzhos, Tucker Carrington
Feb 23, 2010·The Journal of Chemical Physics·Roberto MarquardtPeter Saalfrank
Mar 24, 2016·The Journal of Chemical Physics·Florian Venghaus, Wolfgang Eisfeld
Sep 17, 2015·The Journal of Chemical Physics·Maksym Soloviov, Markus Meuwly
May 12, 2015·Physical Chemistry Chemical Physics : PCCP·Hua-Gen Yu
Nov 18, 2015·Journal of Chemical Theory and Computation·Riccardo ConteJoel M Bowman
Dec 2, 2014·Physical Chemistry Chemical Physics : PCCP·Suresh Kondati NatarajanJörg Behler
May 10, 2016·The Journal of Chemical Physics·Ekadashi Pradhan, Alex Brown
Dec 4, 2012·The Journal of Physical Chemistry. a·Ekadashi PradhanAlex Brown
Aug 1, 2014·The Journal of Physical Chemistry. a·Tamás Szidarovszky, Attila G Császár
Apr 6, 2013·The Journal of Physical Chemistry. a·Tobias Morawietz, Jörg Behler
Nov 9, 2016·The Journal of Chemical Physics·Jörg Behler
Jul 8, 2017·Journal of Chemical Theory and Computation·Gunnar Schmitz, Ove Christiansen
Aug 15, 2017·Physical Chemistry Chemical Physics : PCCP·Ekadashi Pradhan, Alex Brown
Sep 15, 2011·Physical Chemistry Chemical Physics : PCCP·Jörg Behler
Oct 15, 2011·Physical Chemistry Chemical Physics : PCCP·Attila G CsászárGábor Czakó
May 17, 2013·Physical Chemistry Chemical Physics : PCCP·Tapta Kanchan Roy, R Benny Gerber
Apr 25, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J Behler
Apr 8, 2017·The Journal of Chemical Physics·Tucker Carrington
Aug 16, 2017·The Journal of Chemical Physics·Markus Schröder, Hans-Dieter Meyer
Dec 17, 2017·The Journal of Chemical Physics·Yafu GuanDong H Zhang
Dec 7, 2018·The Journal of Chemical Physics·David M G Williams, Wolfgang Eisfeld

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