Method of artificial intelligence algorithm to improve the automation level of Rietveld refinement

摘要

In this paper, artificial Intelligence (AI) algorithm is used in the Rietveld refinement process instead of the human decision. The program, PowderBot, is developed based on Fullprof engine, which proves the effectiveness of AI in Rietveld refinement. In this program, the decision making in refinement process is modelled as a Markov decision process (MDP), and solved by a reinforcement learning algorithm. PowderBot is designed to be a self-learning system capable of conducing structure refinement without human intervention. The program has already been successfully applied to Rietveld refinements. We hope this paper will encourage more Rietveld programs become more intelligent by the help of AI algorithm.