Converting SELFIES Strings to 2D Molecular Images
Learn how to visualize SELFIES molecular representations and explore their unique advantages through random sampling, …
Molecular-Representation
SELFIES (Self-Referencing Embedded Strings)
SELFIES is a 100% robust string-based representation for chemical molecules, designed for machine learning applications …...
SMILES (Simplified Molecular Input Line Entry System)
SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....
GEOM Dataset: 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
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 …