Artificial Neural Network Potential Energy Surface for Direct Molecular Simulation of Nonequilibrium Gas Flows

2019 ◽  
Author(s):  
Paolo Valentini ◽  
Maninder S. Grover ◽  
Eswar Josyula
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Molecular Simulation ◽  
Energy Surface ◽  
Gas Flows ◽  
Nonequilibrium Gas ◽  
Artificial Neural

Description of the potential energy surface of the water dimer with an artificial neural network

1997 ◽  
Vol 271 (1-3) ◽  
pp. 152-156 ◽  
Author(s):  
Kyoung Tai No ◽  
Byung Ha Chang ◽  
Su Yeon Kim ◽  
Mu Shik Jhon ◽  
Harold A. Scheraga
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Dimer ◽  
Artificial Neural

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

2021 ◽  
Vol 23 (1) ◽  
pp. 487-497
Author(s):  
Jie Qin ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Network Approach ◽  
Neural Network Approach ◽  
Polynomial Neural Network

An accurate full-dimensional PES for the OH + SO ↔ H + SO2 reaction is developed by the permutation invariant polynomial-neural network approach.

scholarly journals Using principal component analysis for neural network high-dimensional potential energy surface

2020 ◽  
Vol 152 (23) ◽  
pp. 234103
Author(s):  
Bastien Casier ◽  
Stéphane Carniato ◽  
Tsveta Miteva ◽  
Nathalie Capron ◽  
Nicolas Sisourat
Keyword(s):  
Neural Network ◽  
Principal Component Analysis ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Principal Component ◽  
Component Analysis ◽  
High Dimensional

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

2019 ◽  
Vol 21 (43) ◽  
pp. 24101-24111 ◽  
Author(s):  
Yang Liu ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Neural Network ◽  
Invariant Potential

The first full-dimensional accurate potential energy surface was developed for the CO + H2O system based on ca. 102 000 points calculated at the CCSD(T)-F12a/AVTZ level using a permutation invariant polynomial-neural network (PIP-NN) method.

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