Can You Hear the Shape of a Molecule? (Part Two)
Clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and silhouette …
Molecular-Representation - Page 6
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …
Coulomb Matrices for Molecular Machine Learning
Learn how Coulomb matrices encode 3D molecular structure for machine learning from basic theory to Python implementation …
SELFIES and the Future of Molecular String Representations
Perspective on SELFIES as a 100% robust SMILES alternative, with 16 future research directions for molecular AI.