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Duplicate from yhayashi1986/PolyOmics

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

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  1. .gitattributes +82 -0
  2. MD_snapshot_JSON/PAMD.tar.gz +3 -0
  3. MD_snapshot_JSON/PANH.tar.gz +3 -0
  4. MD_snapshot_JSON/PARC.tar.gz +3 -0
  5. MD_snapshot_JSON/PCBN.tar.gz +3 -0
  6. MD_snapshot_JSON/PDIE.tar.gz +3 -0
  7. MD_snapshot_JSON/PEST.tar.gz +3 -0
  8. MD_snapshot_JSON/PG.tar.gz +3 -0
  9. MD_snapshot_JSON/PHAL.tar.gz +3 -0
  10. MD_snapshot_JSON/PHYC.tar.gz +3 -0
  11. MD_snapshot_JSON/PI.tar.gz +3 -0
  12. MD_snapshot_JSON/PIMD.tar.gz +3 -0
  13. MD_snapshot_JSON/PIMN.tar.gz +3 -0
  14. MD_snapshot_JSON/PKTN.tar.gz +3 -0
  15. MD_snapshot_JSON/POXI.tar.gz +3 -0
  16. MD_snapshot_JSON/PPHS.tar.gz +3 -0
  17. MD_snapshot_JSON/PPNL.tar.gz +3 -0
  18. MD_snapshot_JSON/PSFO.tar.gz +3 -0
  19. MD_snapshot_JSON/PSTR.tar.gz +3 -0
  20. MD_snapshot_JSON/PSUL.tar.gz +3 -0
  21. MD_snapshot_JSON/PURA.tar.gz +3 -0
  22. MD_snapshot_JSON/PURT.tar.gz +3 -0
  23. MD_snapshot_JSON/PVNL.tar.gz +3 -0
  24. PFAS.csv +3 -0
  25. README.md +20 -0
  26. biodegradable_candidate_polyester.csv +0 -0
  27. cellulose.csv +3 -0
  28. chi_parameter/Summary_1,4-Dioxane.csv +3 -0
  29. chi_parameter/Summary_Acetone.csv +3 -0
  30. chi_parameter/Summary_Acetyl_tributyl_citrate.csv +3 -0
  31. chi_parameter/Summary_Benzene.csv +3 -0
  32. chi_parameter/Summary_Chloroform.csv +3 -0
  33. chi_parameter/Summary_Cyclohexane.csv +3 -0
  34. chi_parameter/Summary_DEGDB.csv +3 -0
  35. chi_parameter/Summary_DEHA.csv +3 -0
  36. chi_parameter/Summary_DEHP.csv +3 -0
  37. chi_parameter/Summary_DMSO.csv +3 -0
  38. chi_parameter/Summary_Diethyl_ether.csv +3 -0
  39. chi_parameter/Summary_Dimethylformamide.csv +3 -0
  40. chi_parameter/Summary_Ethanol.csv +3 -0
  41. chi_parameter/Summary_Ethyl_acetate.csv +3 -0
  42. chi_parameter/Summary_Hexane.csv +3 -0
  43. chi_parameter/Summary_Methanol.csv +3 -0
  44. chi_parameter/Summary_Tetrahydrofuran.csv +3 -0
  45. chi_parameter/Summary_Toluene.csv +3 -0
  46. chi_parameter/Summary_Water.csv +3 -0
  47. corresponding_non_ladder_polymers.csv +0 -0
  48. general_polymers_with_sp_abbe_dynamic-dielectric.csv +3 -0
  49. ladder_polymers.csv +0 -0
  50. small_molecules.csv +3 -0
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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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