Tag: molecular descriptors

Mathematicians have derived exact closed-form topological descriptors for three families of giant benzenoid hydrocarbons, revealing a precise size-dependent hierarchy that ...

Researchers in China have developed an interpretable multimodal AI framework that predicts the research octane number of pure compounds and ...

Researchers have introduced a fourteen-member family of product-connectivity molecular descriptors that mitigate the dominance of highly connected substructures in classical ...

A new framework called TDiMS rebuilds molecular descriptors around pairs of chemically meaningful substructures, aiming to make predictions of intramolecular ...