KIEA-IRES Exploration II: Morris Sensitivity-analysis-driven Refinement

This repository contains the data for the automated reaction network exploration of the Eschemoser-Claisen rearrangements of allyl alcohol and furfuryl alcohol using Morris sensitivity analysis as a measure for the targeted network refinement, as presented in Bensberg, M.; Reiher, M., Uncertainty-aware First-principles Exploration of Chemical Reaction Networks, **2023** arXiv, DOI: 10.48550/ARXIV.2312.15477.本仓库收录了针对烯丙醇与糠醇的埃舍莫瑟-克莱森重排（Eschemoser-Claisen rearrangements）开展自动化反应网络探索所使用的数据集，本研究采用Morris敏感性分析（Morris sensitivity analysis）作为靶向网络精修的量化衡量手段，相关研究成果发表于： Bensberg, M.; Reiher, M., 《不确定性感知的第一性原理化学反应网络探索》，2023年，arXiv，DOI: 10.48550/ARXIV.2312.15477。