Cheminformatics

ZINC-22 dataset card covering 37+ billion make-on-demand molecules for virtual screening and drug discovery.

Visualize SELFIES molecular representations and test their 100% robustness through random sampling experiments.

Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.

SELFIES is a 100% robust molecular string representation for ML, implemented in the open-source selfies Python library....

MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …

SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....

Henze and Blair's 1931 JACS paper deriving exact recursive formulas for counting alkane isomers up to C₄₀.

A dataset card for the GEOM dataset, a collection of energy-annotated molecular conformations for property prediction …

A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …

Luo et al. introduce SPHNet, using adaptive sparsity to dramatically improve SE(3)-equivariant Hamiltonian prediction …...

Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …...

A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for …