Fast Bayesian force fields from active learning: study of inter-dimensional t...

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（GP）回归是构建具备内置不确定性量化能力的机器学习力场的极具前景的技术手段之一，可用于监测……