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 ...
Chemical graph theory models molecules as mathematical graphs in which atoms correspond to vertices and bonds to edges. Topological indices are numerical invariants extracted from these graphs that ...
Machine learning (ML) methods enable prediction of the properties of chemical structures without computationally expensive ab initio calculations. The quality of such predictions depends on the ...
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