Editing Artificial neural network potentials
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'''Artificial neural network potentials''' (ANNP) | '''Artificial neural network potentials''' (ANNP) | ||
==Example== | ==Example== | ||
The output of a feedforward NN, having a single layer of hidden neurons, each having a sigmoid activation function and a linear output neuron, is given by: | The output of a feedforward NN, having a single layer of hidden neurons, each having a sigmoid activation function and a linear output neuron, is given by: | ||
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:<math>g(\mathbf{x},\mathbf{w}) = \sum_{i=1}^{N_c} \left[ w_{N_C+1,i} \tanh \left( \sum_{j=1}^n w_{i,j} x_j + w_{i0} \right) \right] + w_{N_c+1,0} </math> | :<math>g(\mathbf{x},\mathbf{w}) = \sum_{i=1}^{N_c} \left[ w_{N_C+1,i} \tanh \left( \sum_{j=1}^n w_{i,j} x_j + w_{i0} \right) \right] + w_{N_c+1,0} </math> | ||
==Applications== | ==Applications== | ||
ANNS have been sucessfully developed for [[water]] <ref>[http://dx.doi.org/10.1073/pnas.1602375113 Tobias Morawietz, Andreas Singraber, Christoph Dellago, and Jörg Behler "How van der Waals interactions determine the unique properties of water", PNAS '''113''' pp. 8368-8373 (2016)]</ref> | |||
[[Sodium hydroxide-water mixture | aqueous NaOH solutions]] <ref>[http://dx.doi.org/10.1039/C6CP06547C Matti Hellström and Jörg Behler "Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations", Physical Chemistry Chemical Physics '''19''' pp. 82-96 (2017)] | |||
[[Sodium hydroxide-water mixture | aqueous NaOH solutions]] <ref>[http://dx.doi.org/10.1039/C6CP06547C Matti Hellström and Jörg Behler "Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations", Physical Chemistry Chemical Physics '''19''' pp. 82-96 (2017)]</ref> | </ref> | ||
[[gold]] nanoparticles <ref>[http://dx.doi.org/10.1063/1.4977050 Siva Chiriki, Shweta Jindal, and Satya S. Bulusu "Neural network potentials for dynamics and thermodynamics of gold nanoparticles", Journal of Chemical Physics '''146''' 084314 (2017)]</ref> | [[gold]] nanoparticles <ref>[http://dx.doi.org/10.1063/1.4977050 Siva Chiriki, Shweta Jindal, and Satya S. Bulusu "Neural network potentials for dynamics and thermodynamics of gold nanoparticles", Journal of Chemical Physics '''146''' 084314 (2017)]</ref>. | ||
==References== | ==References== | ||
<references/> | <references/> | ||
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*[http://dx.doi.org/10.1002/qua.24890 Jörg Behler "Constructing high-dimensional neural network potentials: A tutorial review", International Journal of Quantum Chemistry '''115''' pp. 1032-1050 (2015)] | *[http://dx.doi.org/10.1002/qua.24890 Jörg Behler "Constructing high-dimensional neural network potentials: A tutorial review", International Journal of Quantum Chemistry '''115''' pp. 1032-1050 (2015)] | ||
*[http://dx.doi.org/10.1063/1.4966192 Jörg Behler "Perspective: Machine learning potentials for atomistic simulations", Journal of Chemical Physics '''145''' 170901 (2016)] | *[http://dx.doi.org/10.1063/1.4966192 Jörg Behler "Perspective: Machine learning potentials for atomistic simulations", Journal of Chemical Physics '''145''' 170901 (2016)] | ||
[[category:models]] | [[category:models]] |