Polymer Data Resources

Existing Databases

(* -- workshop participants' databases)

  • PolyInfo*

    ~32k homopolymers, copolymers, polymer blends and composites, ~500k experimental data points.1

  • PolyOmics*

    Database containing 81 properties for 130,000 polymers with various higher-order structures and external fields, totaling 5 million data points. (Paper)

  • PI1M*

    ~1M polymers generated from generative models trained on ~12k actual polymers.2

  • POINT2*

    ~1M polymers generated from generative model with ML populated properties and retrosynthesis paths.

  • PPPdb*

    Polymer Property Database and Predictor for polymer properties and phase diagrams.

  • PolyID

    ~1,800 polymers from existing polymer databases and literature, graph neural network for polymer property prediction.3

  • OMG*

    Open Macromolecular Genome, ~12M linear homopolymers created by commercially available monomers and 17 canonical polymerizations.4,5

  • ToPoRg-1342

    Dataset of single-chain radii of gyration for 1,342 topologically diverse coarse-grained polymers.6

  • RadonPy*

    ~1k amorphous polymers and their properties from molecular dynamics (MD) simulations.7

  • SMiPoly

    ~170k polymers from ~1k readily available monomers.8

  • Polyuniverse*

    ~8M polymers from small molecule compounds.9

  • OpenPoly

    ~4k polymers with their properties from experiments or calculations.10

  • Polymer Dataset

    ~1k polymers and their properties from density functional theory (DFT) calculations.11

  • Polymer Scholar

    ~300k polymer property records extracted from literature.12

  • CHEMnetBASE

    Polymers and properties.

  • HTPMD

    6,286 high-throughput MD trajectories of amorphous polymer electrolytes and analysis tools.13

  • Polymer Solubility Data

    Processed data (cooling cycle) used for solubility modeling of polymer-solvent systems using Crystal16 turbidity measurements.

  • NanoMine

    Over 7,000 polymer and nanocomposite experimental samples, with 16M triples in a rich ontology based knowledge graph.19

Enabling Capability / Software

(* -- workshop participants' tools)

  • CRIPT*

    Community Resource for Innovation in Polymer Technology, graph data model for scalable, efficient and complex polymer data structure.14

  • BigSMILES*

    Line notation and tools, handling the stochastic nature of polymers.15

  • G-BigSMILES

    Generative BigSMILES, line notation and tools, generating realistic polymer ensembles.16

  • Polymer Genome

    Informatics platform, offering 3 dozen polymer property predictors.17

  • polyDAT

    A data schema for reporting polymer characterization.18

  • Polymer Discovery Platform

    End-to-end workflow for polymer discovery with multi-objectives and Pareto analysis.20

References

  1. Otsuka, S.; Kuwajima, I.; Hosoya, J.; Xu, Y.; Yamazaki, M. PoLyInfo: Polymer Database for Polymeric Materials Design. In Proceedings of the 2011 International Conference on Emerging Intelligent Data and Web Technologies; EIDWT ’11; IEEE Computer Society: USA, 2011; pp 22–29. doi.org/10.1109/EIDWT.2011.13.
  2. Ma, R.; Luo, T. PI1M: A Benchmark Database for Polymer Informatics. J. Chem. Inf. Model. 2020, 60 (10), 4684–4690. doi.org/10.1021/acs.jcim.0c00726.
  3. Wilson, A. N.; et al. PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers. Macromolecules 2023, 56 (21), 8547–8557. doi.org/10.1021/acs.macromol.3c00994.
  4. Kim, S.; Schroeder, C. M.; Jackson, N. E. Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers. ACS Polym. Au 2023, 3 (4), 318–330. doi.org/10.1021/acspolymersau.3c00003.
  5. Kim, S.; Schroeder, C. M.; Jackson, N. E. Functional Monomer Design for Synthetically Accessible Polymers. Chem. Sci. 2025, 16 (11), 4755–4767. doi.org/10.1039/D4SC08617A.
  6. Jiang, S.; Dieng, A. B.; Webb, M. A. Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders. npj Comput Mater 2024, 10 (1), 1–13. doi.org/10.1038/s41524-024-01328-0.
  7. Hayashi, Y.; Shiomi, J.; Morikawa, J.; Yoshida, R. RadonPy: Automated Physical Property Calculation Using All-Atom Classical Molecular Dynamics Simulations for Polymer Informatics. npj Comput Mater 2022, 8 (1), 1–15. doi.org/10.1038/s41524-022-00906-4.
  8. Ohno, M.; Hayashi, Y.; Zhang, Q.; Kaneko, Y.; Yoshida, R. SMiPoly: Generation of a Synthesizable Polymer Virtual Library Using Rule-Based Polymerization Reactions. J. Chem. Inf. Model. 2023, 63 (17), 5539–5548. doi.org/10.1021/acs.jcim.3c00329.
  9. Yue, T.; He, J.; Li, Y. Polyuniverse: Generation of a Large-Scale Polymer Library Using Rule-Based Polymerization Reactions for Polymer Informatics. Digital Discovery 2024, 3 (12), 2465–2478. doi.org/10.1039/D4DD00196F.
  10. Wang, J.-F.; et al. OpenPoly: A Polymer Database Empowering Benchmarking and Multi-Property Predictions. Chin J Polym Sci 2025, 43 (10), 1749–1760. doi.org/10.1007/s10118-025-3402-y.
  11. Huan, T. D.; et al. A Polymer Dataset for Accelerated Property Prediction and Design. Sci Data 2016, 3 (1), 160012. doi.org/10.1038/sdata.2016.12.
  12. Shetty, P.; et al. A General-Purpose Material Property Data Extraction Pipeline from Large Polymer Corpora Using Natural Language Processing. npj Comput Mater 2023, 9 (1), 1–12. doi.org/10.1038/s41524-023-01003-w.
  13. Xie, T.; et al. A Cloud Platform for Sharing and Automated Analysis of Raw Data from High Throughput Polymer MD Simulations. APL Mach. Learn. 2023, 1 (4), 046108. doi.org/10.1063/5.0160937.
  14. Walsh, D. J.; et al. Community Resource for Innovation in Polymer Technology (CRIPT): A Scalable Polymer Material Data Structure. ACS Cent. Sci. 2023, 9 (3), 330–338. doi.org/10.1021/acscentsci.3c00011.
  15. Lin, T.-S.; et al. BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules. ACS Cent. Sci. 2019, 5 (9), 1523–1531. doi.org/10.1021/acscentsci.9b00476.
  16. Schneider, L.; Walsh, D.; Olsen, B.; Pablo, J. de. Generative BigSMILES: An Extension for Polymer Informatics, Computer Simulations & ML/AI. Digital Discovery 2024, 3 (1), 51–61. doi.org/10.1039/D3DD00147D.
  17. Kim, C.; Chandrasekaran, A.; Huan, T. D.; Das, D.; Ramprasad, R. Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions. J. Phys. Chem. C 2018, 122 (31), 17575–17585. doi.org/10.1021/acs.jpcc.8b02913.
  18. Lin, T.-S.; et al. PolyDAT: A Generic Data Schema for Polymer Characterization. J. Chem. Inf. Model. 2021, 61 (3), 1150–1163. doi.org/10.1021/acs.jcim.1c00028.
  19. Brinson, L. C.; et al. Viewpoint: Polymer Nanocomposite Data: Curation, Frameworks, Access, and Potential for Discovery and Design. ACS Macro Lett. 2020, 9, 1086–1094. doi.org/10.1021/acsmacrolett.0c00264.
  20. Alosious, S.; Xu, J.; Jiang, M.; Luo, T. A Transfer Learning Framework Integrating Molecular Dynamics and Group Contribution Methods for Predicting Polymer Specific Heat Capacity. Polym. Chem. 2026. Scholar.