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 December 22, 2024, https://urss.warwick.ac.uk/items/show/348.