scholarly journals Active learning in Gaussian process interpolation of potential energy surfaces

2018 ◽  
Vol 149 (17) ◽  
pp. 174114 ◽  
Author(s):  
Elena Uteva ◽  
Richard S. Graham ◽  
Richard D. Wilkinson ◽  
Richard J. Wheatley
Keyword(s):  
Active Learning ◽  
Potential Energy ◽  
Gaussian Process ◽  
Potential Energy Surfaces ◽  
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.

scholarly journals Active learning of potential-energy surfaces of weakly bound complexes with regression-tree ensembles

2021 ◽  
Vol 155 (14) ◽  
pp. 144109
Author(s):  
Yahya Saleh ◽  
Vishnu Sanjay ◽  
Armin Iske ◽  
Andrey Yachmenev ◽  
Jochen Küpper
Keyword(s):  
Active Learning ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Regression Tree ◽  
Weakly Bound ◽  
Weakly Bound Complexes ◽  
Energy Surfaces

scholarly journals Gaussian process models of potential energy surfaces with boundary optimization

2021 ◽  
Vol 155 (14) ◽  
pp. 144106
Author(s):  
Jack Broad ◽  
Simon Preston ◽  
Richard J. Wheatley ◽  
Richard S. Graham
Keyword(s):  
Potential Energy ◽  
Gaussian Process ◽  
Potential Energy Surfaces ◽  
Process Models ◽  
Gaussian Process Models ◽  
Boundary Optimization ◽  
Energy Surfaces
Sign in / Sign up

Export Citation Format

Share Document