Predicting hydrogen atom transfer energy barriers using Gaussian process regression
Work
Year: 2025
Type: article
Abstract: We propose Gaussian process regression as an approximate but data-efficient method to predict reaction barriers of hydrogen atom transfer in proteins.
Source: Digital Discovery
Institutions Heidelberg Institute for Theoretical Studies, Max Planck Institute for Polymer Research, Karlsruhe Institute of Technology, Heidelberg University
Cites: 30
Cited by:
Related to: 10
FWCI:
Citation percentile (by year/subfield):
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
Grant IDS HITS Lab, SIMPLAIX, 101002812