Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst - Gantzer, Philippe; Staub, Ruben; Harabuchi, Yu; Maeda, Satoshi; Varnek, Alexandre (Molecular informatics, 2025)
Keywords: Algorithms; artificial force induced reaction; Atomic structure; Cartography; Catalysis; Catalysts; Chemical reactions; Chemical Sciences; Cheminformatics; Density functional theory; Ethylenes - chemistry; generative topographic mapping; Hydrogenation; neural network potential; Neural networks; Neural Networks, Computer; Permutations; Potential energy; Topographic mapping; neural network potential; artificial force induced reaction; generative topographic mapping