Predicting electronic structure properties of transition metal complexes with neural networks

Chemical Science
Jon Paul Janet, Heather J Kulik


High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe subtle trends in inorganic bonding and spin-state ordering, but these calculations are computationally costly and properties are sensitive to the exchange-correlation functional employed. To begin to overcome these challenges, we trained artificial neural networks (ANNs) to predict quantum-mechanically-derived properties, including spin-state ordering, sensitivity to Hartree-Fock exchange, and spin-state specific bond lengths in transition metal complexes. Our ANN is trained on a small set of inorganic-chemistry-appropriate empirical inputs that are both maximally transferable and do not require precise three-dimensional structural information for prediction. Using these descriptors, our ANN predicts spin-state splittings of single-site transition metal complexes (i.e., Cr-Ni) at arbitrary amounts of Hartree-Fock exchange to within 3 kcal mol-1 accuracy of DFT calculations. Our exchange-sensitivity ANN enables improved predictions on a diverse test set of experimentally-characterized transiti...Continue Reading


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May 16, 2007·Physical Review Letters·Jörg Behler, Michele Parrinello
Aug 9, 2008·Science·Aron J CohenWeitao Yang
Jul 31, 2009·The Journal of Physical Chemistry. a·Johannes KästnerPaul Sherwood
Apr 13, 2011·Chemical Society Reviews·Malcolm A Halcrow
Oct 11, 2011·Journal of Cheminformatics·Noel M O'BoyleGeoffrey R Hutchison
Nov 24, 2011·The Journal of Physical Chemistry. a·Wanyi JiangAngela K Wilson
Mar 10, 2012·Physical Review Letters·Matthias RuppO Anatole von Lilienfeld
May 25, 2012·Inorganic Chemistry·David N Bowman, Elena Jakubikova
Sep 26, 2012·Physical Review Letters·John C SnyderKieron Burke
Oct 2, 2012·The Journal of Chemical Physics·A DroghettiS Sanvito
Dec 6, 2012·Angewandte Chemie·Jens K Nørskov, Thomas Bligaard
Apr 4, 2013·Journal of the American Chemical Society·Aaron M VirshupDavid N Beratan
Apr 6, 2013·The Journal of Physical Chemistry. a·Tobias Morawietz, Jörg Behler
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