Construction of reactive potential energy surfaces with Gaussian process regression: active data selection

2017 ◽  
Vol 116 (7-8) ◽  
pp. 823-834 ◽  
Author(s):  
Yafu Guan ◽  
Shuo Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Gaussian Process ◽  
Potential Energy Surfaces ◽  
Gaussian Process Regression ◽  
Data Selection ◽  
Active Data ◽  
Reactive Potential ◽  
Energy Surfaces

scholarly journals Easy representation of multivariate functions with low-dimensional terms via Gaussian process regression kernel design: applications to machine learning of potential energy surfaces and kinetic energy densities from sparse data

2022 ◽  
Author(s):  
Sergei Manzhos ◽  
Eita Sasaki ◽  
Manabu Ihara
Keyword(s):  
Machine Learning ◽  
Kinetic Energy ◽  
Potential Energy ◽  
Gaussian Process ◽  
Potential Energy Surfaces ◽  
Gaussian Process Regression ◽  
Multivariate Functions ◽  
Low Dimensional ◽  
Energy Surfaces ◽  
Kernel Design

Abstract We show that Gaussian process regression (GPR) allows representing multivariate functions with low-dimensional terms via kernel design. When using a kernel built with HDMR (High-dimensional model representation), one obtains a similar type of representation as the previously proposed HDMR-GPR scheme while being faster and simpler to use. We tested the approach on cases where highly accurate machine learning is required from sparse data by fitting potential energy surfaces and kinetic energy densities.

Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles

2009 ◽  
Vol 5 (3) ◽  
pp. 594-604 ◽  
Author(s):  
Meiyu Zhao ◽  
Mark A. Iron ◽  
Przemysław Staszewski ◽  
Nathan E. Schultz ◽  
Rosendo Valero ◽  
...  
Keyword(s):  
Potential Energy ◽  
Complex Systems ◽  
Potential Energy Surfaces ◽  
Bond Order ◽  
Valence Bond ◽  
New Approach ◽  
Reactive Potential ◽  
Energy Surfaces

scholarly journals Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

2017 ◽  
Vol 121 (13) ◽  
pp. 2552-2557 ◽  
Author(s):  
Brian Kolb ◽  
Paul Marshall ◽  
Bin Zhao ◽  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Gaussian Processes ◽  
Potential Energy Surfaces ◽  
Reactive Potential ◽  
Energy Surfaces
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