Can You Hear the Shape of a Molecule? (Part Three)
Analysis of molecular shape recognition: using supervised learning to test if labels can reveal patterns in Coulomb matrix eigenvalues.
Molecular-Representation
4 posts tagged with molecular-representation.
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.
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 …
Molecular Descriptors for Chemistry ML
Systematic exploration of molecular descriptors for machine learning applications, featuring detailed analysis of Coulomb matrices and constitutional …