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Co-authored-by: Yoshihiro Hayashi <yhayashi1986@users.noreply.huggingface.co>

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  1. .gitattributes +82 -0
  2. PFAS.csv +3 -0
  3. README.md +20 -0
  4. biodegradable_candidate_polyester.csv +0 -0
  5. cellulose.csv +3 -0
  6. chi_parameter/Summary_1,4-Dioxane.csv +3 -0
  7. chi_parameter/Summary_Acetone.csv +3 -0
  8. chi_parameter/Summary_Acetyl_tributyl_citrate.csv +3 -0
  9. chi_parameter/Summary_Benzene.csv +3 -0
  10. chi_parameter/Summary_Chloroform.csv +3 -0
  11. chi_parameter/Summary_Cyclohexane.csv +3 -0
  12. chi_parameter/Summary_DEGDB.csv +3 -0
  13. chi_parameter/Summary_DEHA.csv +3 -0
  14. chi_parameter/Summary_DEHP.csv +3 -0
  15. chi_parameter/Summary_DMSO.csv +3 -0
  16. chi_parameter/Summary_Diethyl_ether.csv +3 -0
  17. chi_parameter/Summary_Dimethylformamide.csv +3 -0
  18. chi_parameter/Summary_Ethanol.csv +3 -0
  19. chi_parameter/Summary_Ethyl_acetate.csv +3 -0
  20. chi_parameter/Summary_Hexane.csv +3 -0
  21. chi_parameter/Summary_Methanol.csv +3 -0
  22. chi_parameter/Summary_Tetrahydrofuran.csv +3 -0
  23. chi_parameter/Summary_Toluene.csv +3 -0
  24. chi_parameter/Summary_Water.csv +3 -0
  25. corresponding_non_ladder_polymers.csv +0 -0
  26. general_polymers_with_sp_abbe_dynamic-dielectric.csv +3 -0
  27. ladder_polymers.csv +0 -0
  28. small_molecules.csv +3 -0
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+ chi_parameter/Summary_DMSO.csv filter=lfs diff=lfs merge=lfs -text
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+ chi_parameter/Summary_Ethanol.csv filter=lfs diff=lfs merge=lfs -text
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+ chi_parameter/Summary_Ethyl_acetate.csv filter=lfs diff=lfs merge=lfs -text
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+ chi_parameter/Summary_Methanol.csv filter=lfs diff=lfs merge=lfs -text
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+ chi_parameter/Summary_Tetrahydrofuran.csv filter=lfs diff=lfs merge=lfs -text
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+ chi_parameter/Summary_Toluene.csv filter=lfs diff=lfs merge=lfs -text
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+ chi_parameter/Summary_Water.csv filter=lfs diff=lfs merge=lfs -text
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README.md ADDED
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+ ## Copyright and licence
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+ ©Copyright 2025 The RadonPy consortium, all rights reserved.
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+ Released under thelicense: cc-by-4.0
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+
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+
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+ ## Overview
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+ PolyOmics is an omics-scale computational database generated through fully automated molecular dynamics simulation pipelines that provide diverse physical properties for over 10<sup>5</sup> polymeric materials.
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+ The details are in https://arxiv.org/abs/2511.11626
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+
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+
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+ ## Dataset Files
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+ - **general_polymers_with_sp_abbe_dynamic-dielectric.csv** : Over 40 properties (including abbe number, solubility parameters, and dynamic dielectric properties) for 73,045 general polymers in the isotropic amorphous state.
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+ - **cellulose.csv** : 50,661 cellulose derivatives.
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+ - **PFAS.csv** : 3,821 PFASs.
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+ - **biodegradable_candidate_polyester.csv** : 357 polyesters and 26 polycarbonates that were synthesized for the biodegradability screening (Fransen et al.).
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+ - **ladder_polymers.csv** : 519 ladder polymers.
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+ - **corresponding_non_ladder_polymers.csv** : Their corresponding non-ladder polymers.
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+ - **small_molecules.csv** : 23,361 small molecules.
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+ - **chi_parameter** : Chi parametes of 93,331 polymers with respect to 15 commonly used organic solvents and 4 plasticizers that are estimated using machine learning models.
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+
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