Datasets

A micro-review of Optical Chemical Structure Recognition (OCSR), tracing its evolution from rule-based systems to …

MolParser-7M is a 7.7M-pair dataset for molecule-to-text conversion, featuring real-world images and complex structures …

A dataset card for ZINC-22, the largest freely available database of commercially available compounds for virtual …

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

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 …

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

Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

Learn how dataset bias can lead to misleading results in NLP: a sarcasm detection model that actually learned to …

What happens to bills in Congress? Analyzing 15K+ bills from the 117th Congress to understand legislative patterns, …

LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …