Can You Hear the Shape of a Molecule? (Part Three)
Supervised learning analysis reveals surprising patterns in eigenvalue space that clustering missed, testing k-NN and …
Molecular-Classification
3 posts tagged with molecular-classification.
Can You Hear the Shape of a Molecule? (Part Two)
Rigorous clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and …
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …