ZINC-22: Multi-Billion Molecule Database
A dataset card for ZINC-22, the largest freely available database of commercially available compounds for virtual …
Datasets
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 …
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 …
Mini-Protein Trajectory Generation
GROMACS workflows for amino acid dipeptide trajectories across nine residue types, creating diverse MD datasets for ML …
Congressional Data Analysis & Classification
Data science project scraping 47,000+ congressional bills, analyzing legislative patterns, and building ML models …...
NewsTweet Dataset: Social Media in Digital Journalism
NewsTweet dataset and pipeline for studying embedded tweets in online news. Analysis shows 13% of stories contain …...
QuAC: Question Answering in Context Dataset
Analysis of QuAC's conversational QA through student-teacher interactions, featuring 100K+ context-dependent questions …