The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Abstract
Neural networks offer an unbiased and numerically very accurate approach to represent high-dimensional ab initio potential-energy surfaces. Once constructed, neural network potentials can provide the energies and forces many orders of magnitude faster than electronic structure calculations, and thus enable molecular dynamics simulations of large systems. However, Cartesian coordinates are not a good choice to represent the atomic positions, and a transformation to symmetry functions is required. Using simple benchmark systems, the properties of several types of symmetry functions suitable for the construction of high-dimensional neural network potential-energy surfaces are discussed in detail. The symmetry functions are general and can be applied to all types of systems such as molecules, crystalline and amorphous solids, and liquids.
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Cites
Multilayer feedforward networks are universal approximators
Hornik, K., Stinchcombe, M., & White, H. (1989) · Neural Networks · doi:10.1016/0893-6080(89)90020-8 · Cited by 21,728
Approximation by superpositions of a sigmoidal function
Cybenko, G. (1989) · Mathematics of Control, Signals, and Systems · doi:10.1007/bf02551274 · Cited by 13,883
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Bartók, A. P., Payne, M. C., Kondor, R., & Csányi, G. (2010) · Physical Review Letters · doi:10.1103/physrevlett.104.136403 · Cited by 3,242
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On representing chemical environments
Bartók, A. P., Kondor, R., & Csányi, G. (2013) · Physical Review B · doi:10.1103/physrevb.87.184115 · Cited by 2,572
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M., Tkatchenko, A., Müller, K.-R., & von Lilienfeld, O. A. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.058301 · Cited by 2,312
SchNet – A deep learning architecture for molecules and materials
Schütt, K. T., Sauceda, H. E., Kindermans, P.-J., Tkatchenko, A., & Müller, K.-R. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5019779 · Cited by 2,217
Unke, O. T., Chmiela, S., Sauceda, H. E., Gastegger, M., Poltavsky, I., Schütt, K. T., Tkatchenko, A., & Müller, K.-R. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01111 · Cited by 1,647
Quantum-chemical insights from deep tensor neural networks
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Metadata
- Authors
- Behler, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-02-16
- Volume
- 134
- Issue
- 7
- Pages
- 074106-074106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1975997599
- Cited by
- 1,610
- References
- 3
- FWCI
- 4.80
- Type
- journal article
- Language
- en
- Open access
- closed
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