arXiv cs.LG
· Papers
ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
arXiv:2606.30778v1 Announce Type: new Abstract: 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 che