scholarly journals Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

2020 ◽  
Vol 60 (12) ◽  
pp. 6258-6268
Author(s):  
Shae-Lynn J. Lahey ◽  
Tu Nguyen Thien Phuc ◽  
Christopher N. Rowley
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Force Field ◽  
Energy Surface ◽  
Torsional Potential

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.

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

2007 ◽  
Vol 440 (1-3) ◽  
pp. 7-11 ◽  
Author(s):  
Praveen D. Chowdary ◽  
Todd J. Martinez ◽  
Martin Gruebele
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Torsional Potential ◽  
Trans Stilbene

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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