Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an ...
Mapping atoms across chemical reactions is important for substructure searches, automatic extraction of reaction rules, identification of metabolic pathways, and more. Unfortunately, the existing ...
3D configurations of atoms dictate all materials properties. Quantitative predictions of accurate equilibrium structures, 3D coordinates of all atoms, from a chemical graph, a representation of the ...
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