Fast Bayesian force fields from active learning and mapped Gaussian processes...

Gaussian process (GP) regression is one promising technique of constructing machine learning force fields with built-in uncertainty quantification, which can be used to monitor...高斯过程（Gaussian process, GP）回归是一种颇具前景的构建机器学习力场的技术，其具备内置的不确定性量化能力，可用于监控……