MolParser: End-to-End Molecular Structure Recognition
MolParser converts molecular images from scientific documents to machine-readable formats using end-to-end learning with …
Cheminformatics - Page 9
ZINC-22: Multi-Billion Scale Database
ZINC-22 dataset provides 37+ billion make-on-demand molecules for virtual screening and modern drug discovery.
Converting SELFIES Strings to 2D Molecular Images
Visualize SELFIES molecular representations and test their 100% robustness through random sampling experiments.
Converting SMILES Strings to 2D Molecular Images
Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.
SELFIES (Self-Referencing Embedded Strings)
SELFIES is a 100% robust molecular string representation for ML, implemented in the open-source selfies Python library.
MARCEL: Molecular Representation & Conformers
MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …
SMILES: Compact Notation for Chemical Structures
SMILES (Simplified Molecular Input Line Entry System) represents chemical structures using compact ASCII strings.
The Number of Isomeric Hydrocarbons of the Methane Series
Henze and Blair's 1931 JACS paper deriving exact recursive formulas for counting constitutional alkane isomers.
GEOM: Energy-Annotated Molecular Conformations
Dataset card for GEOM, providing energy-annotated molecular conformations generated via CREST/xTB and refined with DFT …
GDB-11: Chemical Universe Database (26.4M Molecules)
GDB-11 systematically enumerates 26.4M small organic molecules (up to 11 atoms of C, N, O, F) for virtual screening and …
Efficient DFT Hamiltonian Prediction via Adaptive Sparsity
Luo et al. introduce SPHNet, using adaptive sparsity to dramatically improve SE(3)-equivariant Hamiltonian prediction …
Adsorption and Diffusion on Surfaces
Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …