Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to classification limits.
Eigenvalues
2 posts tagged with eigenvalues.
Learning About Coulomb Matrices for Molecular ML
Learn about Coulomb matrices for molecular ML: understand how they encode 3D structure, why they're rotation-invariant, and their practical …