kjappelbaum/awesome-chemistry-datasets

Organizes diverse chemistry datasets across text corpora, molecular structures, and property prediction benchmarks, spanning named entity recognition tasks, crystal structure databases, mass spectrometry repositories, and curated ML benchmarks like MPCD and MoleculeACE. The collection aggregates both raw data sources (PubMed, bioRxiv, ZINC libraries) and preprocessed benchmark datasets with standardized evaluation protocols, targeting structure-activity/property prediction and chemical information extraction workflows. Covers experimental measurements (solubility, binding affinity, spectra) alongside synthetic enumerated datasets, enabling multi-modal chemistry ML research across representation types and data scales.

394 stars.