Molecular Representations

Molecular Representations
3D ball-and-stick model of butane molecule showing linear carbon chain structure

Hearing Molecular Shape via Coulomb Matrix Eigenvalues

Can mathematical signatures capture molecular shape? We test whether Coulomb matrix eigenvalues can distinguish alkane constitutional isomers, from unsupervised clustering failures to supervised learning successes.

Molecular Representations
Coulomb matrix heatmap visualization showing molecular structure encoding on logarithmic scale

Coulomb Matrices for Molecular Machine Learning

A practical introduction to Coulomb matrices: how they transform molecular 3D structures into ML features, complete with Python examples and honest assessment of their limitations.