GEOM Dataset: 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
Cheminformatics
Can You Hear the Shape of a Molecule? (Part Three)
Supervised learning reveals hidden eigenvalue patterns that clustering missed, testing k-NN and logistic regression on …
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 …
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …
Understanding Coulomb Matrices for Molecular Machine Learning
Learn how Coulomb matrices encode 3D molecular structure for machine learning—from basic theory to Python implementation …