Khaled Kahouli

ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning

Stefan Gugler, Max Eissler, Khaled Kahouli, Klaus-Robert Müller

Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalysis to combustion to the origin of life. Constructing such a reaction network for a given chemistry h…Read more