Recursive neural networks prediction of glass transition temperature from monomer structure: An application to acrylic and methacrylic polymers

Journal of Mathematical Chemistry

Volumn 46, Issue 3, 2009, Pages 729-755

  Duce, Celia ^a   Micheli, Alessio ^a   Solaro, Roberto ^a   Starita, Antonina ^a   Tiné, Maria Rosaria ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

Cheminformatics; Glass transition temperature; QSPR; Recursive neural networks; Stereogularity

Indexed keywords

EID: 70349484405     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10910-009-9547-z     Document Type: Article

References (39)

1. van Krevelen D.W.: Properties of polymers-their estimation and correlation with chemical structure. 2nd edn. Elsevier, New York (1976)
2. Hopfinger A.J., Koehler M.G., Pearlstein R.A.: J. Polym. Sci.: Part B: Polym. Phys. 26, 2007-2028 (1988)
3. Koehler M.G., Hopfinger A.J.: Polymer 30, 116-126 (1989)
4. Bicerano J.: Prediction of polymer properties. 3rd ed revised and expanded. Marcel Dekker, New York (2002)
5. Camelio P., Cypcar C.C., Lazzeri V., Waegel B.: J. Polym. Sci.:Part A:Polym. Chem. 35, 2579-2590 (1997)
6. Cypcar C.C., Camelio P., Lazzeri V., Mathias L.J., Waegel B.: Macromolecules 29, 8954-8959 (1996)
7. Gao H., Harmon J.P.: J. Appl. Polym. Sci. 64(3), 507-517 (1997)
8. Katritzky A.R., Sild S., Lobanov V.S., Karelson M.: J. Chem. Inf. Comput. Sci. 38, 300-304 (1998)
9. Garcia-Domenech R., de Julián-Ortiz J.V.: J. Phys. Chem. B 106, 1501-1507 (2002)
10. Joyce S.J., Osguthorpe D.J., Padgett J.A., Price G.J.: J. Chem. Soc., Faraday Trans. 91, 2491-2496 (1995)
11. Sumpter B.G., Noid D.W.: J. Thermal. Anal. 46, 833-851 (1996)
12. Ulmer C.W. II, Smith D.A., Sumpter B.G., Noid D.I.: Comput. Theor. Polym. Sci. 8, 311 (1998)
13. Askadskii A.A.: Polym. Sci. USSR. 9, 471-487 (1966)
14. Askadskii A.A., Slonimskii G.L.: Polym. Sci. USSR. 13, 2158-2160 (1971)
15. Porter D.: Group interaction modeling of polymer properties. Dekker, New York (1995)
16. Mattioni B.E., Jurs P.C.: J. Chem. Inf. Comput. Sci. 42, 232-240 (2002)
17. Sperduti A., Starita A.: IEEE. Trans. Neural. Networks 8, 714-735 (1997)
18. Bianucci A.M., Micheli A., Sperduti A., Starita A.: Appl. Int. J. 12, 117-146 (2000)
19. Micheli A., Sperduti A., Starita A., Bianucci A.M.: J. Chem. Inf. Comput. Sci. 41, 202-218 (2001)
20. Duce C., Micheli A., Solaro R., Starita A., Tinè M.R.: Recursive neural networks for quantitative structure-property relationship analysis of polymers. In: Theodore, Simos, George, Maroulis (eds) Lecture series on computer and computational sciences, vol. 4., pp. 1546-1549. Brill Academic Publishers, Leiden (2005)
21. Bernazzani L., Duce C., Micheli A., Mollica V., Sperduti A., Starita A., Tiné M.R.: J. Chem. Inf. Model. 46(5), 2030-2040 (2006)
22. Brandrup J., Immergut E.H.: Polymer handbook, 3rd edn. Wiley, New York (1990)
23. Wesslen B., Lenz R.W., MacNight W.J., Karasz F.E.: Macromolecules 4(1), 24-26 (1971)
24. Bywater S., Toporowsky P.M.: Polymer 13, 94-96 (1972)
25. Ute K., Miyatake N., Hatada K.: Polymer 36, 1415-1419 (1995)
26. Gourari A., Bendaoud M., Lacabanne C., Boyer R.F.: J. Polym. Sci.: Polym. Phys. Ed. 23, 889-916 (1985)
27. Walstrom A.M., Subramanian R., Long J.E., McGrath J.E., Ward T.C.: Polym. Prepr. 27(2), 135-137 (1986)
28. Gipstein E., Kiran E., Gillham J.K.: Polym. Prepr. 13(2), 1212-1217 (1972)
29. Katritzky A.R., Rachwal P., Law K.W., Karelson M., Lobanov V.S.: J. Chem. Inf. Comput. Sci. 36, 879-884 (1996)
30. Kitayama T., Ute K., Yamamoto M., Fujimoto N., Hatada K.: Polym. J. 22(5), 386-396 (1990)
31. Dever G.R., Karasz F.E., MacNight W.J.: J. Polym. Sci.: Polym. Chem. Ed. 13, 2151-2179 (1975)
32. Karasz F.E., MacKnight W.J.: Macromolecules 1(6), 537-540 (1968)
33. Shetter J.A.: J. Polym. Sci. Part B 1, 209-213 (1963)
34. Haykin S.: Neural networks: A comprehensive foundation. Prentice Hall, New Jersey (1999)
35. Stevens M.P.: Polymer chemistry, 2nd edn. pp. 80. Oxford University, New York (1990)
36. Reheberg C.E., Fisher C.H.: Ind. Eng. Chem. 40(8), 1429-1433 (1948)
37. Beiner M., Schröter E., Hempel K., Reissig S., Donth E.: Macromolecules 32, 6278-6282 (1999)
38. Beiner M., Huth H.: Nat. Mater 2, 595-599 (2003)
39. Hempel E., Huth H., Beiner M.: Thermochim. Acta. 403, 105-114 (2003)