Generator approach to evolutionary optimization of catalysts and its integration with surrogate modeling

Catalysis Today

Volumn 159, Issue 1, 2011, Pages 84-95

  Holeňa, Martin ^a,b   Linke, David ^a   Rodemerck, Uwe ^a  

^a LEIBNIZ INSTITUT FÜR KATALYSE E V AN DER UNIVERSITÄT ROSTOCK   (Germany)

^b INSTITUTE OF COMPUTER SCIENCE   (Czech Republic)

Author keywords

Artificial neural networks; Evolutionary optimization; Multilayer perceptron; Optimization of catalytic materials; Regression boosting; Surrogate modeling

Indexed keywords

ARTIFICIAL NEURAL NETWORK; EVOLUTIONARY OPTIMIZATIONS; MULTILAYER PERCEPTRON; REGRESSION BOOSTING; SURROGATE MODELING;

FUEL ADDITIVES; MULTILAYER NEURAL NETWORKS; MULTILAYERS;

CONSTRAINED OPTIMIZATION;

EID: 78650702258     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2010.05.031     Document Type: Conference Paper

References (71)

1. A. Holzwarth, P. Denton, H. Zanthoff, and C. Mirodatos Catal. Today 67 2001 309 318
2. L. Végvári, A. Tompos, S. Göbölös, and J.F. Margitfalvi Catal. Today 81 2003 517 527
3. B. Li, P. Sun, Q. Jin, J. Wang, and D. Ding J. Mol. Catal. A: Chem. 148 1999 189 195
4. A. Eftaxias, J. Font, A. Fortuny, J. Giralt, A. Fabregat, and F. Stüber Appl. Catal. B: Environ. 33 2001 175 190
5. D. Wolf, O.V. Buyevskaya, and M. Baerns Appl. Catal. A: Gen. 200 2000 63 77
6. K. Huang, X.L. Zhan, F.Q. Chen, and D.W. Lü Chem. Eng. Sci. 58 2003 81 87
7. U. Rodemerck, M. Baerns, M. Holeňa, and D. Wolf Appl. Surf. Sci. 223 2004 168 217
8. Y. Watanabe, T. Umegaki, M. Hashimoto, K. Omata, and M. Yamada Catal. Today 89 2004 455 464
9. R.M. Pereira, F. Clerc, D. Farrusseng, J.C. Waal, and T. Maschmeyer QSAR Comb. Sci. 24 2005 45 57
10. M. Holeňa, T. Čukić, U. Rodemerck, and D. Linke J. Chem. Inf. Model. 48 2008 274 282
11. Genetic Algorithm and Direct Search Toolbox 2008 The MathWorks, Inc. Natick
12. A.S. McLeod, M.E. Johnston, and L.F. Gladden J. Catal. 167 1997 279 285
13. A.S. McLeod, and L.F. Gladden J. Chem. Inf. Comput. Sci. 40 2000 981 987
14. O.C. Gobin, J.A. Martinez, and F. Schüth J. Catal. 252 2007 205 214
15. O.C. Gobin, and F. Schüth J. Comb. Chem. 10 2008 835 846
16. L.A. Baumes, and P. Collet Examination of genetic programming paradigm for high-throughput experimentation and heterogeneous catalysis Comput. Mater. Sci. 45 2009 27 40
17. H. Majeed, and C. Ryan P. Collet, M. Tomassini, M. Ebner, S. Gustafson, A. Ekárt, Genetic Programming 2006 Springer Berlin 36 48
18. L.A. Baumes, A. Blansché, P. Serna, A. Tchougang, N. Lachiche, P. Collet, and A. Corma Mater. Manuf. Processes. 24 2009 282 292
19. O.V. Buyevskaya, D. Wolf, and M. Baerns Catal. Today 62 2000 91 99
20. U. Rodemerck, D. Wolf, O.V. Buyevskaya, P. Claus, S. Senkan, and M. Baerns Chem. Eng. J. 82 2001 3 11
21. A. Corma, J.M. Serra, and A. Chica Catal. Today 81 2003 495 506
22. J.M. Serra, A. Chica, and A. Corma Appl. Catal. A: Gen. 239 2003 35 42
23. L. Baumes, P. Jouve, D. Farrusseng, M. Lengliz, N. Nicoloyannis, and C. Mirodatos V. Palade, R.J. Howlett, L.C. Jain, Knowledge-based Intelligent Information and Engineering Systems 2003 265 270
24. F. Clerc, M. Lengliz, D. Farrusseng, C. Mirodatos, S.R.M. Pereira, and R. Rakotomata Rev. Sci. Instrum. 76 2005 062208
25. G. Kirsten, and W.F. Maier Appl. Surf. Sci. 223 2004 87 101
26. A. Ohrenberg, C. Törne, A. Schuppert, and B. Knab QSAR Comb. Sci. 24 2005 29 37
27. P. Collet, E. Lutton, M. Schonauer, and J. Louchet M. Schonauer, K. Deb, G. Rudolph, X. Yao, J.J. Merelo, H.P. Schwefel, Parallel Problem Solving from Nature 2007 Springer Berlin 891 901
28. M. Holeňa, A. Hagemeyer, and P. Strasser A.F. Volpe, High-throughput Screening in Chemical Catalysis 2004 Wiley-WCH Weinheim 53 172
29. Global Optimization Toolbox 3 2010 The MathWorks, Inc. Natick
30. M. Kvasnica, P. Grieder, M. Baotic, and F.J. Christophersen Multi-Parametric Toolbox (MPT) 2005 ETH Zurich
31. A. Ratle Artif. Intell. Eng. Des. Anal. Manuf. 15 2001 37 49
32. Y. Jin, M. Olhofer, and B. Sendhoff IEEE Trans. Evol. Comput. 6 2002 481 491
33. Y.S. Hong, H. Lee, and M.J. Tahk Eng. Optim. 35 2003 91 102
34. H. Ulmer, F. Streichert, and A. Zell E. Cantú-Paz, J.A. Foster, K. Deb, Genetic and Evolutionary Computation - GECCO 2003 2003 Springer Berlin 610 621
35. K.S. Won, R. Tapabrata, and K. Tai B. McKay, Congress on Evolutionary Computation-CEC 2003 2003 IEEE Piscataway 1520 1527
36. H. Ulmer, F. Streichert, and A. Zell W. Greenwood, Congress on Evolutionary Computation-CEC 2004 2004 IEEE Piscataway 1569 1576
37. Y.S. Ong, P.B. Nair, A.J. Keane, and K.W. Wong Y. Jin, Knowledge Incorporation in Evolutionary Computation 2005 Springer Berlin 307 331
38. Z.Z. Zhou, Y.S. Ong, P.B. Nair, A.J. Keane, and K.Y. Lum IEEE Trans. Syst. Man Cybern. C: Appl. Rev. 37 2007 66 76
39. M. Emmerich, A. Giotis, M. Özdenir, T. Bäck, K. Giannakoglou, J.J.M. Guervos, and P. Adamidis H.G. Beyer, J.L. Fernandez-Villacañas, Parallel Problem Solving from Nature 2002 Springer Berlin 371 380
40. L.A. Baumes, D. Farrusseng, M. Lengliz, and C. Mirodatos QSAR Comb. Sci. 23 2004 767 778
41. D. Farrusseng, F. Clerc, C. Mirodatos, N. Azam, F. Gilardoni, J.W. Thybaut, P. Balasubramaniam, and G.B. Marin Comb. Chem. High Throughput Screen. 10 2007 85 97
42. S. Valero, E. Argente, V. Botti, J.M. Serra, P. Serna, M. Moliner, and A. Corma Comput. Chem. Eng. 33 2009 225 238
43. A.J. Brooker, J. Dennis, P.D. Frank, D.B. Serafini, V. Torczon, and M. Trosset Struct. Multi. Optim. 17 1998 1 13
44. A. Ratle A.E. Guervos, T. Bäck, M. Schoenauer, H.P. Schwefel, Parallel Problem Solving from Nature 2002 Springer Berlin 87 96
45. Y. Jin, M. Hüsken, M. Olhofer, and B. Sendhoff Y. Jin, Knowledge Incorporation in Evolutionary Computation 2005 Springer Berlin 281 306
46. H. Ulmer, F. Streichert, and A. Zell Y. Jin, Knowledge Incorporation in Evolutionary Computation 2005 Springer Berlin 333 355
47. M. Holeňa, and M. Baerns J.N. Cawse, Combinatorial Experimental Design 2003 John Wiley New York 163 202
48. D. Farrusseng, C. Klanner, L. Baumes, M. Lengliz, C. Mirodatos, and F. Schüth QSAR Comb. Sci. 24 2005 78 93
49. A. Tompos, J.L. Margitfalvi, E. Tfirst, and L. Végvári Appl. Catal. A: Gen. 303 2006 72 80
50. P. Serna, L.A. Baumes, M. Moliner, and A. Corma J. Catal. 258 2008 25 34
51. B. Schölkopf, and A.J. Smola Learning with Kernels 2002 MIT Press Cambridge
52. L.A. Baumes, J.M. Serra, P. Serna, and A. Corma J. Comb. Chem. 8 2006 583 596
53. J.M. Serra, L.A. Baumes, M. Moliner, P. Serna, and A. Corma Comb. Chem. High Throughput Screen. 10 2007 13 24
54. L. Breiman, J.H. Friedman, R.A. Olshen, and C.J. Stone Classification and Regression Trees 1984 Wadsworth Belmont
55. C. Klanner, Evaluation of descriptors for solids, Thesis, Ruhr-University, Bochum, 2004.
56. C. Klanner, D. Farrusseng, L. Baumes, M. Lenliz, C. Mirodatos, and F. Schüth Angew. Chem. Int. Ed. 43 2004 5347 5349
57. T. Cukic, R. Kraehnert, M. Holeňa, D. Herein, D. Linke, and U. Dingerdissen Appl. Catal. A: Gen. 323 2007 25 37
58. S. Moehmel, N. Steinfeldt, S. Engelschalt, M. Holeňa, S. Kolf, M. Baerns, U. Dingerdissen, D. Wolf, R. Weber, and M. Bewersdorf Appl. Catal. A: Gen. 334 2008 73 83
59. M. Holeňa Neural Comput. 18 2006 2813 2853
60. T. Bartz-Beielstein Experimental Research in Evolutionary Computation 2006 Springer Berlin
61. Y. Freund, and R. Schapire J. Comput. Syst. Sci. 55 1997 119 139
62. J. Friedman Ann. Stat. 29 2001 1189 1232
63. D.L. Shrestha Neural Comput. 18 2006 1678 1710
64. H. Drucker D.H. Fisher, Proceedings of the 14th International Conference on Machine Learning 1997 Morgan Kaufmann San Francisco 107 115
65. Y. Freund, and R. Schapire P. Vitányi, Computational Learning Theory 1995 Springer Berlin 23 37
66. H. Altinay Pattern Anal. Appl. 7 2004 285 295
67. M. Holeňa, and M. Baerns Catal. Today 81 2003 485 494
68. M. Holeňa, and M. Baerns G. Ertl, H. Knözinger, F. Schüth, J. Weitkamp, Handbook of Heterogeneous Catalysis 2008 Wiley-WCH Weinheim 66 81
69. G. Rothenberg Catal. Today 137 2008 2 10
70. M. Baerns, and M. Holeňa Combinatorial Development of Solid Catalytic Materials 2009 Imperial College Press London
71. F. Clerc, Optimization and data mining for catalysts library design, Thesis, Université Lyon 1, 2006.