In this post, we’ll use the Coulomb matrix eigenvalues to classify alkane constitutional isomers using supervised learning, replicating methods used in the paper ‘Can One Hear the Shape of a Molecule (from its Coulomb Matrix Eigenvalues)?’
This post replicates the unsupervised learning methods used in the paper ‘Can One Hear the Shape of a Molecule (from its Coulomb Matrix Eigenvalues)?’ to classify the constitutional isomers of alkanes.
Replicating the paper “Can One Hear the Shape of a Molecule (from its Coulomb Matrix Eigenvalues)?” by generating alkane constitutional isomers, calculating their Coulomb matrix eigenvalues, and using machine learning to classify the isomers.