Gaussian approximation potentials: A brief tutorial introduction

International Journal of Quantum Chemistry

Volumn 115, Issue 16, 2015, Pages 1051-1057

  Bartõk, Albert P ^a   Csányi, Gábor ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

ab initio; atomic environments; Gaussian process; interatomic potentials; machine learning

Indexed keywords

LEARNING SYSTEMS; MACHINE LEARNING; QUANTUM THEORY;

AB INITIO; ATOMIC ENVIRONMENT; GAUSSIAN APPROXIMATIONS; GAUSSIAN PROCESSES; INTERATOMIC POTENTIAL; QUANTUM MECHANICAL; SIMULTANEOUS USE; TOTAL ENERGY;

GAUSSIAN DISTRIBUTION;

EID: 84936845597     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24927     Document Type: Review

References (17)

1. J. Behler, M. Parrinello, Phys. Rev. Lett. 2007, 98, 146401.
2. J. Behler, Phys. Chem. Chem. Phys. 2011, 13, 17930.
3. M. Rupp, A. Tkatchenko, K.-R. Müller, O. A. von Lilienfeld, Phys. Rev. Lett. 2012, 108, 058301.
4. A. Brown, B. Braams, K. Christoffel, Z. Jin, J. Bowman, J. Chem. Phys. 2003, 119, 8790.
5. K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O. A. von Lilienfeld, A. Tkatchenko, K.-R. Müller, J. Chem. Theory Comput. 2013, 9, 3404.
6. C. M. Handley, P. L. A. Popelier, J. Phys. Chem. A 2010, 114, 3371.
7. D. Mackay, Information Theory, Inference, and Learning Algorithms; Cambridge University Press: Cambridge, UK, 2003.
8. B. Scholkopf, A. J. Smola, Learning with Kernels: Support Vector Machines, Regularization, Optimization, and Beyond; MIT Press: Cambridge, MA, 2001, ISBN 0262194759.
9. C. E. Rasmussen, C. K. I. Williams, Gaussian Processes for Machine Learning; MIT Press: Cambridge, MA, USA, 2006.
10. R. M. Neal, Bayesian Learning for Neural Networks; Ph.D. Thesis, University of Toronto: Toronto, Canada, 1995.
11. F. H. Stillinger, T. A. Weber, Phys. Rev. B 1985, 31, 5262.
12. A. P. Bartõk, R. Kondor, G. Csányi, Phys. Rev. B 2013, 87, 184115.
13. J. Q. Quinonero-Candela, C. E. Rasmussen, J. Mach. Learn. Res. 2005, 6, 1939.
14. E. Snelson, Z. Ghahramani, In Advances in Neural Information Processing Systems 18;, Y. Weiss, B. Schölkopf, J. Platt, Eds.; MIT Press: Cambridge, MA, USA, 2006; p. 1257.
15. M. J. Gillan, D. Alfè, A. P. Bartõk, G. Csányi, J. Chem. Phys. 2013, 139, 244504.
16. G. R. Medders, V. Babin, F. Paesani, J. Chem. Theory Comput. 2014, 10, 2906.
17. W. J. Szlachta, A. P. Bartõk, G. Csányi, Phys. Rev. B 2014, 90, 104108.