Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1099077
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Name: Physical Review Letters Journal Volume: 108 Journal Issue: 5; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, and von Lilienfeld, O. Anatole. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. United States: N. p., 2012.
Web. doi:10.1103/PhysRevLett.108.058301.
Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, & von Lilienfeld, O. Anatole. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. United States. https://doi.org/10.1103/PhysRevLett.108.058301
Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, and von Lilienfeld, O. Anatole. Tue .
"Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning". United States. https://doi.org/10.1103/PhysRevLett.108.058301.
@article{osti_1099077,
title = {Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning},
author = {Rupp, Matthias and Tkatchenko, Alexandre and Müller, Klaus-Robert and von Lilienfeld, O. Anatole},
abstractNote = {},
doi = {10.1103/PhysRevLett.108.058301},
journal = {Physical Review Letters},
number = 5,
volume = 108,
place = {United States},
year = {Tue Jan 31 00:00:00 EST 2012},
month = {Tue Jan 31 00:00:00 EST 2012}
}
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https://doi.org/10.1103/PhysRevLett.108.058301
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Works referenced in this record:
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
The Elements of Statistical Learning
book, January 2009
- Hastie, Trevor; Tibshirani, Robert; Friedman, Jerome
- Springer Series in Statistics
Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential
journal, May 2008
- Behler, Jörg; Martoňák, Roman; Donadio, Davide
- Physical Review Letters, Vol. 100, Issue 18
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
journal, July 2009
- Blum, Lorenz C.; Reymond, Jean-Louis
- Journal of the American Chemical Society, Vol. 131, Issue 25
Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning
journal, May 2009
- Handley, Chris M.; Popelier, Paul L. A.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 6
An introduction to kernel-based learning algorithms
journal, March 2001
- Muller, K. -R.; Mika, S.; Ratsch, G.
- IEEE Transactions on Neural Networks, Vol. 12, Issue 2
Accurate ab initio energy gradients in chemical compound space
journal, October 2009
- Anatole von Lilienfeld, O.
- The Journal of Chemical Physics, Vol. 131, Issue 16
Virtual Exploration of the Small-Molecule Chemical Universe below 160 Daltons
journal, February 2005
- Fink, Tobias; Bruggesser, Heinz; Reymond, Jean-Louis
- Angewandte Chemie International Edition, Vol. 44, Issue 10
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
journal, March 1999
- Ernzerhof, Matthias; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 110, Issue 11
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
journal, April 2007
- Behler, Jörg; Parrinello, Michele
- Physical Review Letters, Vol. 98, Issue 14
Molecular grand-canonical ensemble density functional theory and exploration of chemical space
journal, October 2006
- von Lilienfeld, O. Anatole; Tuckerman, Mark E.
- The Journal of Chemical Physics, Vol. 125, Issue 15
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
journal, September 2004
- Lorenz, Sönke; Groß, Axel; Scheffler, Matthias
- Chemical Physics Letters, Vol. 395, Issue 4-6
Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009
- Blum, Volker; Gehrke, Ralf; Hanke, Felix
- Computer Physics Communications, Vol. 180, Issue 11
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
journal, January 2007
- Fink, Tobias; Reymond, Jean-Louis
- Journal of Chemical Information and Modeling, Vol. 47, Issue 2
The Blue Obelisk—Interoperability in Chemical Informatics
journal, May 2006
- Guha, Rajarshi; Howard, Michael T.; Hutchison, Geoffrey R.
- Journal of Chemical Information and Modeling, Vol. 46, Issue 3
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
journal, September 2007
- Stewart, James J. P.
- Journal of Molecular Modeling, Vol. 13, Issue 12
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
journal, April 2010
- Bartók, Albert P.; Payne, Mike C.; Kondor, Risi
- Physical Review Letters, Vol. 104, Issue 13
Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface
journal, November 2003
- Brown, Alex; Braams, Bastiaan J.; Christoffel, Kurt
- The Journal of Chemical Physics, Vol. 119, Issue 17
“Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation
journal, October 2004
- Csányi, Gabor; Albaret, T.; Payne, M. C.
- Physical Review Letters, Vol. 93, Issue 17
Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3
journal, May 2003
- Lynch, Benjamin J.; Truhlar, Donald G.
- The Journal of Physical Chemistry A, Vol. 107, Issue 19
Alchemical derivatives of reaction energetics
journal, August 2010
- Sheppard, Daniel; Henkelman, Graeme; von Lilienfeld, O. Anatole
- The Journal of Chemical Physics, Vol. 133, Issue 8
Rationale for mixing exact exchange with density functional approximations
journal, December 1996
- Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
- The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
III - Bond energies
journal, September 1965
- Benson, Sidney W.
- Journal of Chemical Education, Vol. 42, Issue 9
Diffusion Maps, Reduction Coordinates, and Low Dimensional Representation of Stochastic Systems
journal, January 2008
- Coifman, R. R.; Kevrekidis, I. G.; Lafon, S.
- Multiscale Modeling & Simulation, Vol. 7, Issue 2
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010
- Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav
- Chemistry of Materials, Vol. 22, Issue 12
Virtual screening: an endless staircase?
journal, April 2010
- Schneider, Gisbert
- Nature Reviews Drug Discovery, Vol. 9, Issue 4
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
journal, February 2011
- Behler, Jörg
- The Journal of Chemical Physics, Vol. 134, Issue 7