Computational Chemistry
3D ball-and-stick model of butane molecule showing linear carbon chain structure

Can You Hear the Shape of a Molecule?

Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …

Computational Chemistry
Coulomb matrix heatmap visualization showing molecular structure encoding on logarithmic scale

Understanding Coulomb Matrices for Molecular Machine Learning

Learn how Coulomb matrices encode 3D molecular structure for machine learning—from basic theory to Python implementation …