
GEOM Dataset: 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

Supervised learning reveals hidden eigenvalue patterns that clustering missed, testing k-NN and logistic regression on …

Clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and silhouette …

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

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