GDB-13: Chemical Universe Database (970M Molecules)
A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for …
Smiles
GDB-17: Chemical Universe Database (166B Molecules)
Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …
Invalid SMILES are Beneficial Rather than Detrimental to Chemical Language Models
Skinnider's 2024 Nature Machine Intelligence paper demonstrates that the ability to generate invalid SMILES is actually …...
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 …
SELFIES and the Future of Molecular String Representations
A comprehensive perspective on molecular string representations, focusing on SELFIES as a 100% robust alternative to …...
IMG2SMI: Translating Molecular Structure Images to SMILES
Campos & Ji's method for converting 2D molecular images to SMILES strings using Transformers and SELFIES representation....