What is Optical Chemical Structure Recognition (OCSR)?
A micro-review of Optical Chemical Structure Recognition (OCSR), from rule-based systems to modern AI models.
Datasets
MolParser-7M and WildMol Datasets for Robust Chemical Structure Recognition
MolParser-7M is a 7.7M-pair dataset for molecule-to-text conversion, featuring real-world images and complex structures …
ZINC-22: Multi-Billion Molecule Database
ZINC-22 dataset card covering 37+ billion make-on-demand molecules for virtual screening and drug discovery.
MARCEL: Molecular Representation and Conformer Ensemble Learning
MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …
GEOM: Energy-Annotated Molecular Conformations
A dataset card for the GEOM dataset, a collection of energy-annotated molecular conformations for property prediction …
GDB-11: Chemical Universe Database (26.4M Molecules)
A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …
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 …
GDB-17: Chemical Universe Database (166B Molecules)
Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …
GEOM Dataset: 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
Synthetic Isomer Data Generation Pipeline
An end-to-end cheminformatics pipeline transforming 1D chemical formulas into 3D conformer datasets using graph …...
Sarcasm Detection with Transformers: A Cautionary Tale
Learn how dataset bias can lead to misleading results in NLP: a sarcasm detection model that actually learned to …
How Does Congress Actually Work? Data from 15K Bills
What happens to bills in Congress? Analyzing 15K+ bills from the 117th Congress to understand legislative patterns, …