Objective
Structuring chemical datasets with a modern, secure, and scalable tech stack - grounded in information retrieval principles - transforms raw data into actionable knowledge. This foundation is essential for supporting experimentation, enabling scientific exploration, integrating workflows, and powering advanced simulations and machine learning models. Ultimately, it accelerates the discovery and development of new products, providing a strategic advantage in scientific innovation.
Eligible Datasets
| Dataset Name | Description | Format(s) | Size | Update Frequency | Reference/Link |
|---|---|---|---|---|---|
| OPoly26 | Large-scale open dataset of 26M+ unique polymer structures with computed properties and rich metadata for polymer informatics and machine learning | CSV, JSON, SDF, HDF5, SMILES, SELFIES | ~1.2 TB | Batch releases (every few months) | arXiv:2512.23117 |
| PolyInfo | Polymer properties, structures, synthesis routes | CSV, SDF, JSON | ~GBs | Periodic | https://polymer.nims.go.jp/ |
| Polymer Genome | Polymer property predictions, descriptors | CSV, JSON | ~GBs | Periodic | https://www.polymergenome.org/ |
| Materials Project | Inorganic materials, properties, structures | JSON, CSV | ~TBs | Weekly | https://materialsproject.org/ |
| QM9 | Small organic molecules, quantum properties | XYZ, CSV, JSON | ~GBs | Static | https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm9.csv |
| Open Catalyst Project | Catalysts, surface reactions, DFT calculations | HDF5, JSON | ~TBs | Periodic | https://opencatalystproject.org/ |
| PubChem | Chemical structures, properties, bioactivity | SDF, CSV, JSON | ~TBs | Daily | https://pubchem.ncbi.nlm.nih.gov/ |