This is an interim version of our Electronic Legal Deposit Catalogue-eJournals and eBooks while we continue to recover from a cyber-attack.
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. Issue 1 (19th January 2022)
Record Type:
Journal Article
Title:
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. Issue 1 (19th January 2022)
Main Title:
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
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 high-dimensional model representation (HDMR), 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.