OALib Journal期刊
化学中的人工神经网络法
Keywords: 人工神经网络 ,化学 ,综述
Abstract:
反向传输人工神经网络是应用最为广泛的一种方法,本文较详细地介绍了该种方法及其相关的问题,同时给出了Kohonen模型和Hopfield网络的简单算法。关于神经网络在化学中的应用,该文介绍了6个方面定量结构2活性性质相关性(QSAR/QSPR)研究,有机化合物结构解析,光谱的数据处理,化学反应性,流程优化,故障诊断及控制,蛋白质结构。
References
[1] [1 ] Hopfield J J , Proc. Nat. Acad. Sci. , 1982, 79, 2554- 2558. [2] [3 ] Lippmann R P, IEEE A S S P Magazine, April 4, 1987. [3] [6 ] Sumpter B G, Noid D W , Annu. Rev. Mater. Sci. , 1996, 26, 223- 277. [4] [8 ] Teko I V , Poda G I, J. Med. Chem. , 1993, 36, 811- 814. [5] [11 ] Ball J W , Jurs P C, Anal. Chem. , 1993, 65, 505- 512. [6] [12 ] Kohonen T , Self-Organizing Maps, New York, Springer-Verlag, 1995. [7] [14 ] TusarM , Zupan J ,in Software Developmentin Chemistry 4, (ed. Gasteiger J ) , Springer, Berlin,1990, 363- 376. [8] [15 ] Grakh A , Grakh E, Sumpter B G, Noid D W , J. Chem. Inf . Comput. Sci. , 1994, 34, 832- 839. [9] [16 ] Grakh A , Grakh E, Sumpter B G, Noid D W , Trowbridge L D, Harkins D A , J. Fluorine Chem. ,1995, 73, 107- 111. [10] [19 ] Wessel M D, Jurs P C, J. Chem. Inf . Comput. Sci. , 1995, 35, 68- 76. [11] [22 ] Lohninger H, J. Chem. Inf . Comput. Sci. , 1993, 33, 736- 744. [12] [23 ] Bodor N , Harget A , Huang M J , J. Am. Chem. Soc. , 1991, 113, 9480- 9483. [13] [26 ] Kireev D B, J. Chem. Inf . Comput. Sci. , 1995, 35, 175- 180. [14] [29 ] Chow H, Chen H, Ng T , Myrdal P, Yalkowsky S H, J. Chem. Inf . Comput. Sci. , 1995, 35, 723- 728. [15] [30 ] Chastrette M , Cretin D, E1 Aidi C E, J. Chem. Inf . Comput. Sci. , 1996, 36, 108- 113. [16] [32 ] Isu Y, Nagashima U , Aoyama T , Hosoya H, J. Chem. Inf . Comput. Sci. , 1996, 36, 286- 293. [17] [34 ] Gobburu J V S, Shelver W H, J. P harm. Sci. , 1995, 84, 862- 865. [18] [36 ] Andrea T A , Kalayeh H, J. Med. Chem. , 1991, 34, 2824- 2836. [19] [38 ] Suzuki T , Ishida M , P harm. Sci. , 1995, 1, 297- 300. [20] [39 ] Sutter J M , Jurs P C, J. Chem. Inf . Comput. Sci. , 1996, 36, 100- 107. [21] [40 ] Dupart A F, Huynh T , Dreyfus G, J. Chem. Inf . Comput. Sci. , 1998, 38, 586- 594. [22] [43 ] MitchellB E, Jurs P C, J. Chem. Inf . Comput. Sci. , 1998, 38, 489- 496. [23] [47 ] Holley L H, Karplus M , Methods Enzymol. , 1991, 202, 204- 224. [24] [49 ] Maddalena D J , Chem. Aust. , 1993, 60, 218- 221. [25] [50 ] Aoyama T , Suzuki Y, Ichikawa H, J. Med. Chem. , 1990, 33, 905- 908. [26] [51 ] Aoyama T , Ichikawa H, Chem. P harm. Bull. , 1991, 39, 358- 366. [27] [52 ] Aoyama T , Ichikawa H, J. Chem. Inf . Comput. Sci. , 1992, 32, 492- 500. [28] [58 ] Xu L , Yao Y Y, J. Chem. Inf . Comput. Sci. , 1995, 35, 45- 49. [29] [62 ] 郭明(Guo M ) , 许禄(Xu L ) , 物理化学学报(Acta Phys. -Chim. Sin) , 1996, 12, 1027- 1030. [30] [64 ] Sumpter B G, Noid D W , Makromol. Chem. Theory Simul. , 1994, 3, 363- 378. [31] [66 ] Smets H M G, BogaertsW F L , Mater. Sel. Des. , 1992, 64- 67. [32] [67 ] Boht H, Proc. IE E E Conf . Singapore, 1988, 1, 1034- 1054. [33] [69 ] Souder B, Woll S, Cooper D,in Proc. 52nd Annu. Tech. Conf . A N T EC’94,Brookfield, CT , Soc.Plast. Eng. 1994, 644- 650. [34] [75 ] Funatsu F, Miyabayashi N , Sasaki S, J. Chem. Inf . Comput. Sci. , 1988, 28, 18- 28. [35] [76 ] 胡昌玉(Hu C Y) , 许禄(Xu L ) , 中国科学, B 辑(Sciencein China,B ) , 1994, 24, 1014- 1022. [36] [77 ] Hu C Y, Xu L , Anal. Chim. Acta, 1994, 295, 127- 134. [37] [79 ] 胡昌玉(Hu C Y) , 许禄(Xu L ) , 分析化学(Chin. J. Anal. Chem. ) , 1997, 25, 482- 488. [38] [86 ] Sellers J , York W , Alberheim P, Darvill A , Meyer B, Carbohydr. Res. , 1990, 207, C1- 5. [39] [87 ] Munk M Madison M , Robb E, Mikrochim. Acta, 1991, 2, 505- 514. [40] [88 ] Kjaer M , Poulsen F, J. Magn. Reson. , 1991, , 94, 659- 663. [41] [90 ] Fessenden R, Gyorgyi L , J. Chem. Soc. , Perkin Trans. , 1991, 2, 1755- 1762. [42] [96 ] Melssen W , Smits J , Rolf G, Kateman G, Chemom. Intel. Lab. Syst. , 1993, 18, 195- 204. [43] [98 ] Corne S, Fisher J , Johnson A P, Newwall W R, Anal. Chim. Acta, 1993, 278, 149- 158. [44] [101 ] Smits J , Schoenmoker P, Stehmann A , Sigstermans P, Kateman G, Chemom. Intel. Lab. Syst. ,1993, 18, 27- 39. [45] [102 ] Alan M , Stanton S, Process Contr. Quality , 1993, 4, 245- 252. [46] [103 ] Lewis I, DanielN , Chaffin N , Graffiths P, Spectrosc. Acta, 1994, 50A , 1943- 1958. [47] [104 ] Andrews J , Lieberman S, Anal. Chim. Acta, 1994, 285, 237- 246. [48] [106 ] Jasper W , Kovaces E, Textile Res. J. , 1994, 64, 444- 448. [49] [107 ] Sharma A , Sheikh S, Plczer I, Levy G, J. Chem. Inf . Comput. Sci. , 1994, 34, 1130- 1139. [50] [109 ] Jacobsson S, Anal. Chim. Acta, 1994, 291, 19- 27. [51] [110 ] Klawun C, Wikins C, J. Chem. Inf . Comput. Sci. , 1994, 34, 984- 993. [52] [112 ] Scott D, Waterland R, Polym. Eng. Sci. , 1995, 35, 1011- 1015. [53] [113 ] Luinge H, van der Mass J , Visser T , Chemom. Intel. Lab. Syst. , 1995, 28, 124- 138. [54] [114 ] Schuls H, Derrick M , Stolik D, Anal. Chim. Acta, 1995, 316, 145- 159. [55] [115 ] Anker L S, Jurs P C, Anal. Chem. , 1992, 64, 1157- 1164. [56] [118 ] Mitchell B E, Jurs P C, J. Chem. Inf . Comput. Sci. , 1996, 36, 58- 64. [57] [121 ] Gezelter J , Freeman R, J. Magn. Reson. , 1990, 90, 397- 404. [58] [122 ] Bos M , Weber H, Anal. Chim. Acta, 1991, 247, 97- 105. [59] [123 ] Allanic A , Jezequel J , Ankre J , Anal. Chem. , 1992, 64, 2618- 2622. [60] [125 ] Borggaard C, Thodberg H, Anal. Chem. , 1992, 64, 545- 551. [61] [129 ] Bnandre P, Mendelson Y, Peura R A , Janatsch G, Kruse-Jarres J D, Appl. Spectrosc. , 1993, 47,1214- 1221. [62] [131 ] Burden F, J. Chem. Inf . Comput. Sci. , 1994, 34, 1229- 1231. [63] [133 ] West G, J. Chem. Inf . Comput. Sci. , 1995, 35, 21- 30. [64] [135 ] SvozilD, Pospichal J , Kvasnicka J , J. Chem. Inf . Comput. Sci. , 1995, 35, 924- 928. [65] [137 ] Ellrod D W , Maggiora G M , Trenary R G, Tetrahedron Comput. Methodol. , 1990, 3, 163- 174. [66] [139 ] Sklenak S, Kvasnicka V , Pospichal J , Acta Chim. Hung. , 1993, 130, 103- 110. [67] [141 ] Kvasnicka V , Sklanak S, Pospichal J , J. Am. Chem. Soc. , 1993, 115, 1495- 1500. [68] [142 ] Luce H H, Govink K, Tetrahedron Comput. Methodol. , 1990, 3, 143- 161. [69] [143 ] Salatin T D, Joryensen W L , J. Org. Chem. , 1980, 3, 143- 161. [70] [144 ] Rose P, Gasteiger J , Anal. Chim. Acta, 1990, 235, 163- 168. [71] [146 ] Pensak D A , Corey E J ,in Computer-Assisted Organic Synthesis, ACS Symp. Ser. , 1977, 61, 1-32. [72] [147 ] WipkeW T , Brawn H, Smith G, Shoplin F, Sieber W ,in Computer-Assisted Organic Synthesis,ACS Symp Ser. , 1977, 61, 97- 127. [73] [149 ] Funnatsu K, Sasaki S, Tetrahedron Comput. Methodol. , 1988, 1, 27- 38. [74] [151 ] Hunt K J , Sbarbaro D, Zbikowski R, Grawthop O J , Automatica, 1992, 28, 1083- 1112. [75] [152 ] Bulsari A B, J. Syst. Eng. , 1994, 4, 131- 170. [76] [154 ] Venkatasubramanian V , Chan K, A IChE J. , 1993, 35, 1993- 2002. [77] [161 ] Kramer M A , Leonard J A , Comput. Chem. Eng. , 1990, 14, 1323- 1338. [78] [162 ] Souza M , Gatts C, Figueira M , Surf . Interface Anal. , 1993, 20, 1047- 1050. [79] [163 ] Wienke D, Kateman G, Chemom. Intel. Lab. Syst. , 1994, 23, 309- 329. [80] [165 ] Qin S J , McAvoy T J , Comput. Chem. Eng. , 1992, 16, 379- 391. [81] [2 ] Rumelhart D E, Hinton G E, Williams R J ,in Microstructures of Cognition, Vol. 1 (eds. Rumelhart D E, MCclelland J L ) , MIT Press, Cambridge, 1986, 318- 362. [82] [4 ] Zupan J , Gasteiger J , Anal. Chim. Acta, 1991, 248, 1- 30. [83] [5 ] Sumpter B G, Gettino C, Noid D W , Annu. Rev. Phys. Chem. , 1994, 45, 439- 481. [84] [7 ] Wiese M , Quant. Struct. -Act. Relat. , 1991, 10, 369- 371. [85] [9 ] Xu L , Ball J W , Dixon S L , Jurs P C, Environ. Sci. Biochem. , 1994, 13, 841- 851. [86] [10 ] Andrea T A , Kalayeh H, J. Med. Chem. , 1991, 34, 2824- 2836. [87] [13 ] Hopfield J T , Proc. Nat. Acad. Sci. USA , 1984, 81, 3088- 3092. [88] [17 ] Egolf L M , Jurs P C, J. Chem. Inf . Comput. Sci. , 1993, 33, 616- 625. [89] [18 ] Egolf L M , Wessel M D, Jurs P C, J. Chem. Inf . Comput. Sci. , 1994, 34, 947- 956. [90] [20 ] Maggiora G M , Elrod D W , J. Chem. Inf . Comput. Sci. , 1992, 32, 732- 741. [91] [21 ] DeWeijer A P, Buydens C L , Kateman G, Heuvel H M , Chemom. Intel. Lab. Syst. , 1992, 16, 77- 86. [92] [24 ] Bodor N , Huang M J , Harget A , Int. J. Quantum Chem. , 1992, 26, 853- 867. [93] [25 ] Brewster M E, Huang M J , Harget A , Bodor N , Tetrahedron, 1992, 48, 3463- 3472. [94] [27 ] Sutter J M , Dixon S L , Jurs P C, J. Chem. Inf . Comput. Sci. , 1995, 35, 77- 84. [95] [28 ] Villemin D, CherqaouiD, Mesban A , J. Chem. Inf . Comput. Sci. , 1994, 34, 1288- 1293. [96] [31 ] Hall L H, Story C T , J. Chem. Inf . Comput. Sci. , 1996, 36, 1004- 1014. [97] [33 ] Shanker M S, J. Chem. Inf . Comput. Sci. , 1996, 36, 35- 41. [98] [35 ] Wessel M D, Jurs P C, Anal. Chem. , 1994, 66, 2480- 2488. [99] [37 ] So S S, Richards W G, J. Med. Chem. , 1992, 35, 3201- 3207. [100] [41 ] Turner B E, Costello C L , Jurs P C, J. Chem. Inf . Comput. Sci. , 1998, 38, 639- 645. [101] [42 ] Hunskonen J , Salo M , Taskinen J , J. Chem. Inf . Comput. Sci. , 1998, 38, 450- 456. [102] [44 ] Wang S, Milne G W A , J. Chem. Inf . Comput. Sci. , 1994, 34, 1242- 1250. [103] [45 ] Aoyama T , Ichikawa H, Chem. P harm. Bull. , 1991, 39, 372- 378. [104] [46 ] Aoyama T , Suzuki Y, Ichikawa H, J. Med. Chem. , 1990, 33, 2583- 2590. [105] [48 ] Zupan J , Gasteiger J , Anal. Chim. Acta, 1991, 248, 1- 30. [106] [53 ] 蔡淑安(Cai S A ) , 许禄(Xu L ) , 杨翌秋(Yang Y Q ) , 胡昌玉(Hu C Y) , Jurs P C, Ball J W , Dixon S L , 高等学校化学学报(Chem. J. Chin. Univ. ) , 1994, 15, 982- 985. [107] [54 ] 许禄(Xu L ) , 杨翌秋(Yang Y Q ) , 胡昌玉(Hu C Y) , Jurs P C, Ball J W , Dixon S L , 中国稀土学报(J. Rare Earths) , 1995, 13 , 7- 14. [108] [55 ] Qi Y H, Xu L , Chemom. Intel. Lab. Syst. (inpress). [109] [56 ] Bishop C M , Neural Networks for Pattern Recognitions, Oxford University Press, New York,1995. [110] [57 ] 郭明(Guo M ) , 许禄(Xu L ) , 化学学报(Acta Chim. Sin. ) , 1996, 54, 1145- 1150. [111] [59 ] Li H, Xu L , Yang Y Q , Su Q , Anal. Chim. Acta, 1996, 321, 97- 103. [112] [60 ] Guo M , Xu L , Li H, Hu C Y, Anal. Sci. , 1996, 12, 291- 294. [113] [61 ] Li H, Xu L , Guo M , Su Q , Talanta, 1997, 44, 203- 221. [114] [63 ] 郭明(Guo M ) , 许禄(Xu L ) , 环境科学学报(Acta Sci. Circum. ) , 1998, 18, 122- 127. [115] [65 ] Xi L ,in EPD Congr. Proc. Symp. T M S Annu. Meet. Warrendale, PA , 511- 517. [116] [68 ] Zupan J , Gasteiger J , Neural Networks for Chemists: An Introduction, New York,VCH, 1993. [117] [70 ] Meert K,in Proc. IEEE Int. Conf . Neural Networks,New York , IEEE Press, 1994, 3822- 3827. [118] [71 ] Chitra S P, A I Expert, 1992, 7, 20- 25. [119] [72 ] Diraddo R W , Garcia-Rejon A , Poly. Eng. Sci. , 1993, 33, 653- 664. [120] [73 ] Lindsay R, Buchanan B G, Fiegenbaum E A , Lederberg, J , D EN DRA L , McGraw-Hill, New York, 1980. [121] [74 ] Hippe Z, Hippe R, Appl. Spectrosc. Rev. , 1980, 16, 135- 186. [122] [78 ] Hu C Y, Xu L , Anal. Chim. Acta, 1994, 298, 75- 85. [123] [80 ] Robb E, Munk M , Mikrochim. Acta, 1990, 1, 131- 135. [124] [81 ] van Est O E, Schoenmakers P J , Smits J R M , Nijssen W P M , Vib. Spectrosc. , 1993, 4, 263-272. [125] [82 ] Curry B, Rumelhart D E, Tetrahedron Methodol. , 1990, 3, 213- 238. [126] [83 ] Pesyna G M , Mclafferty F W , Determinationof Organic Structure by Physical Methods (eds.Nachod F C , Zukermann J J , Randal E W ) , New York, Academic, 1976. [127] [84 ] Thomsen J U , Meyer B, J. Magn. Reson. , 1989, 84, 212- 217. [128] [85 ] Wythoff B J , Levine S P, Tomellini S A , Anal. Chem. , 1990, 62, 2702- 2709. [129] [89 ] Meyer B, Hansen T , Nute Detal. , Science, 1991, 251, 542- 544. [130] [91 ] Long J R, Mayfield H T , Henley M V , Kromann P R, Anal. Chem. , 1991, 63, 1256- 1261. [131] [92 ] WeigelU M , Herges R J , J. Chem. Inf . Comput. Sci. , 1992, 32, 723- 731. [132] [93 ] Corne S A , Johnson A P, Fisher J , J. Magn. Reson. , 1992, 100, 256- 266. [133] [94 ] Meyer M , Weigelt T , Anal. Chim. Acta, 1992, 265, 183- 190. [134] [95 ] Tanbe K, Tamura T , Uesaka H, Appl. Spectrosc. , 1992, 46, 807- 810. [135] [97 ] Ricard D, Cachet C, Cabrol-Bass D, Forrest T , J. Chem. Inf . Comput. Sci. , 1993, 33, 202-210. [136] [99 ] Ball J W , Jurs P C, Anal. Chem. , 1993, 65, 505- 512. [137] [100 ] Carrara E, Pagliar F, Nicolinic, Neural Network, 1993, 6, 1023- 1032. [138] [105 ] Mittermayr C, Drouen A , Otto M , Grasserbauer M , Anal. Chim. Acta, 1994, 294, 227- 242. [139] [108 ] Harrington P, Anal. Chem. , 1994, 66, 802- 807. [140] [111 ] Novic M , Zupan J , J. Chem. Inf . Comput. Sci. , 1995, 35, 454- 466. [141] [116 ] Doucet J P, Panaye A , Feuilleaubois E, Ladd P, J. Chem. Inf . Comput. Sci. , 1993, 33, 320-324. [142] [117 ] Clouser D L , Jurs P C, Anal. Chim. Acta, 1994, 295, 221- 231. [143] [119 ] Long J R, Gregoriou V G, Gemperline P J , Anal. Chem. , 1990, 62, 1791- 1797. [144] [120 ] Liu Y, Upadhyaya B R, Naghedolfeizi M , Appl. Spectrosc. , 1993, 47, 12- 23. [145] [124 ] Kvasnicka V , Sklenak S, Pospichal J , J. Chem. Inf . Comput. Sci. , 1992, 32, 742- 747. [146] [126 ] Freeman R J , Mol. Struct. , 1992, 266, 39- 51. [147] [127 ] Bos A , Bos M , van der Linden W , Anal. Chim. Acta, 1993, 277, 289- 295. [148] [128 ] West G, J. Chem. Inf . Comput. Sci. , 1993, 33, 320- 324. [149] [130 ] Jacobsson S, Hagman A , Anal. Chim. Acta, 1993, 284, 137- 147. [150] [132 ] Bhandre P, Mendelson Y, Stohr E, Peura R, Vib. Spectrosc. , 1994, 6, 363- 378. [151] [134 ] West G, J. Chem. Inf . Comput. Sci. , 1995, 35, 806- 814. [152] [136 ] Elrod D W , Maggiora G M , Trenary R G, J. Chem. Inf . Comput. Sci. , 1990, 30, 477- 484. [153] [138 ] Simon V , Gasteiger J , Zupan J , J. Am. Chem. Soc. , 1993, 115, 9148- 9159. [154] [140 ] Kvasnicka V , Sklenak S, Pospichal J , TH EOCH E M . , 1991, 81, 227- 242. [155] [145 ] Satoh H, Funatsu K, J. Chem. Inf . Comput. Sci. , 1995, 35, 34- 44. [156] [148 ] Gasteiger J , Ihlenfeldt W D, Rose P A , Recl. Chim. Pays-Bas, 1992, 111, 270- 290. [157] [150 ] Chitra S P, Chem. Eng. Prog. , 1993, 89, 44- 52. [158] [153 ] Savkovic-Stevanovic J , Comput. Chem. Eng. , 1994, 18, 1149- 1155. [159] [155 ] Venkatasubramanian V , Vaidyanathan R, Yamamoto Y, Comput. Chem. Eng. , 1990, 14, 699-712. [160] [156 ] Ungar L H, PowellB A , Kamens S N , Comput. Chem. Eng. , 1990, 14, 561- 572. [161] [157 ] Watanabe K, Matsuura I, Abe M , Kubota M , Himmelblau D M , A IChE J. , 1989, 35, 1803-1812. [162] [158 ] Hoskins J C, Himmelblau D M , Comput. Chem. Eng. , 1988, 12, 881- 890. [163] [159 ] Aldrich C, van Deventer J S I, Jammi S T , Ind. Eng. Chem. Res. , 1995, 34, 216- 221. [164] [160 ] Dirion J L , Cabassud M , Lann M V L , Gasamatta G, Comput. Chem. Eng. , 1995, 19, S797-802. [165] [164 ] Lewis I, Daniel N , Cheffin N , Griffiths P, Spectrosc. Acta, 1994, 50A , 1943- 1958. [166] [166 ] 陈方泽(Chen F Z) , 陈丙珍(Chen B Z) , 何小荣(He X R) , 化工学报(Chin. J. Chem. Eng. ) , 1996,47, 280, 286. [167] [167 ] Sutter J M , Dixon S L , Jurs P C, J. Chem. Inf . Comput. Sci. , 1995, 35, 77- 84. [168] [168 ] Pati Y C, Krishnaprasad P S, IEEE Trans. Neural Network, 1993, 4, 73- 85. [169] [169 ] Livingstone D J , Manallack D T , J. Med. Chem. , 1993, 36, 1295- 1301.
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