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Prof. Dr. J. Gasteiger |
A textbook introduction to neural networks will appear shortly: J. Zupan, J. Gasteiger, Neural networks for Chemists: A Textbook, VCH, Weinheim, 1993. | |
For a detailed overview of neural network applications in Chemistry up to 1990 see J. Zupan, J. Gasteiger, Anal. Chim. Acta 1991, 248, 1-30. | |
K. J. Skinner, Chem. Eng. News 1991, 69 (40), 24-41. | |
A highly recommended collection of publications reflecting milestones in the development of neural networks, each with a short commentary, may be found in Neurocomputing: Foundations of Research (Eds: J. A. Anderson, E. Rosenfeld), MIT Press, Cambridge, MA, USA, 1988. | |
W. S. McCulloch, W. Pitts, Bull. Math. Biophys. 1943, 5, 115-133. | |
W. Pitts, W. S. McCulloch, Bull. Math. Biophys. 1947, 9, 127-147. | |
D. O. Hebb, The Organization of Behaviour, Wiley, New York, 1949. | |
F. Rosenblatt, Psych. Rev. 1958, 65, 386-408. | |
M. Minsky, S. Papert, Perceptrons, MIT Press, Cambridge, MA, USA, 1969. | |
J. S. Albus, Brain, Behavior and Robotics, BYTE Books, Peterborough, USA, 1981. | |
S.-I. Amari, Biol. Cybernetics 1977, 26, 175-185. | |
S. Grossberg, Biol. Cybernetics 1976, 23, 121-134. | |
T. Kohonen, IEEE Trans. Comput. 1972, C-21, 353-359. | |
C. von der Malsburg, Kybernetik 1973, 14, 85-100. | |
B. Widrow, M. E. Hoff, IRE ESCON Conv. Rec. 1960, 96-104. | |
J. J. Hopfield, Proc. Natl. Acad. Sci. USA 1982, 79, 2554-2558. | |
D. E. Rumelhart, G. E. Hinton, R. J. Williams in Parallel Distributed Processing, Vol. 1 (Eds.: D. E. Rumelhart, J. L. McClelland, and the PDP Research Group), MIT Press, Cambridge, MA, USA, 1986, pp. 318362. | |
D. E. Rumelhart, G. E. Hinton, R. J. Williams, Nature 1986, 333, 533-536. | |
P. J. Werbos, Dissertation, Applied Mathematics, Harvard University, 1974. | |
Parallel Distributed Processing, Vol. 1 + 2 (Eds.: D. E. Rumelhart, J. L. McClelland and the PDP Research Group), MIT Press, Cambridge, MA, USA, 1986. | |
B. Kosko, Appl. Opt. 1987, 26, 4947-4960. | |
T. Kohonen, Biol. Cybernetics 1982, 43, 59-69. | |
T. Kohonen, Self-Organization and Associative Memory, Springer, Berlin, 1988. | |
H. Ritter, T. Martinetz, K. Schulten, Neuronale Netze - Eine Einführung in die Neuroinformatik selbstorganisierender Netzwerke, Addison-Wesley, Bonn, 1990. | |
W. Kirchner, c't 1990, 11, 248. | |
X. Li, J. Gasteiger, J. Zupan, unpublished results. | |
R. Hecht-Nielsen, Appl. Opt. 1987, 26, 4979. | |
K.-P. Schulz, P. Hofmann, J. Gasteiger in Software-Entwicklung in der Chemie 2 (Ed.: J. Gasteiger), Springer, Heidelberg, 1988, pp. 181-196. | |
V. Simon, J. Gasteiger, J. Zupan, J. Am. Chem. Soc., submitted. | |
J. Gasteiger, M. Marsili, Tetrahedron 1980, 36, 3219-3228. | |
J. Gasteiger, H. Saller, Angew. Chem. 1985, 97, 699-701; Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689. | |
M. G. Hutchings, J. Gasteiger, Tetrahedron Lett. 1983, 24, 2541-2544. | |
J. Gasteiger, M. G. Hutchings, J. Chem. Soc. Perkin Trans. 2 1984, 559-564. | |
J. Gasteiger, M. Marsili, M. G. Hutchings, H. Saller, P. Löw, P. Röse, K. Rafeiner, J. Chem. Inf. Comput. Sci. 1990, 30, 467-476. | |
J. C. Hoskins, D. M. Himmelblau, Comput. Chem. Eng. 1988, 12, 881-890. | |
V. Venkatasubramanian, R. Vaidyanathan, Y. Yamamoto, Comput. Chem. Eng. 1990, 14, 699-712. | |
K. Watanabe, I. Matsuura, M. Abe, M. Kubota, D. M. Himmelblau, AIChE J. 1989, 35, 1803-1812. | |
P. Bhagat, Chem. Eng. Prog. 1990, 86 (8), 55. | |
V. Venkatasubramanian, K. Chan, AIChE J. 1989, 35, 1993 -2002. | |
L. H. Ungar, B. A. Powell, S. N. Kamens, Comput. Chem. Eng. 1990, 14, 561-572. | |
N. Bhat, T. J. McAvoy, Comput. Chem. Eng. 1990, 14, 573-583. | |
M. E. Munk, M. S. Madison, E. W. Robb, Mikrochim. Acta 1991, II, 505-514. | |
E. W. Robb, M. E. Munk, Mikrochim. Acta 1990, I , 131-155. | |
B. Curry, D. E. Rumelhart, Tetrahedron Comput. Methodol. 1990, 3, 213-238. | |
F. W. McLafferty, D. B. Stauffer, J. Chem. Inf. Comput. Sci. 1985, 25, 245-252. | |
P. Y. Chou, G. D. Fasman, Biochemistry 1974, 13, 222-241. | |
W. Kabsch, C. Sander, FEBS Lett. 1983, 155, 179-182. | |
N. Qian, T. J. Sejnowski, J. Mol. Biol. 1988, 202, 865-884. | |
L. H. Holley, M. Karplus, Proc. Natl. Acad. Sci. USA 1989, 86, 152-156. | |
D. G. Kneller, F. E. Cohen, R. Langridge, J. Mol. Biol. 1990, 214, 171-182. | |
H. Bohr, J. Bohr, S. Brunak, R. M. J. Cotterill, B. Lautrup, L. Norskov, O. H. Olsen, S. B. Petersen, FEBS Lett. 1988, 241, 223-228. | |
H. Bohr, J. Bohr, S. Brunak, R. M. J. Cotterill, F. Fredholm, B. Lautrup, O. H. Olsen, S. B. Petersen, FEBS Lett. 1990, 261, 43-46. | |
H. Andreassen, H. Bohr, J. Bohr, S. Brunak, T. Bugge, R. M. J. Cotterill, C. Jacobsen, P. Kusk, B. Lautrup, J. Acquired Immune Defic. Syndr. 1990, 3, 615. | |
J. D. Bryngelson, J. J. Hopfield, S. N. Sothhard, Tetrahedron Comput. Methodol. 1990, 3, 129-141. | |
M. S. Friedrichs, P. G. Wolynes, Tetrahedron Comput. Methodol. 1990, 3, 175-190. | |
G. L. Wilcox, M. Poliac, M. N. Liebman, Tetrahedron Comput. Methodol. 1990, 3, 191-211. | |
J. Zupan, F. X. Rius, Anal. Chim. Acta 1990, 239, 311-315. | |
M. Tusar, F. X. Rius, J. Zupan, Mitteilungsblatt der GDCh-Fachgruppe "Chemie - Information - Computer (CIC)" 1991, 19, 72-84. | |
T. Aoyama, Y. Suzuki, H. Ichikawa, J. Med. Chem. 1990, 33, 905-908. | |
T. Aoyama, Y. Suzuki, H. Ichikawa, J. Med. Chem. 1990, 33, 2583-2590. | |
D. W. Elrod, G. M. Maggiora, R. G. Trenary, J. Chem. Inf. Comput. Sci. 1990, 30, 477-484. | |
MOPAC, A General Molecular Orbital Program Package V4.0, QCPE. | |
A. J. Gushurst, W. L. Jorgensen, J. Org. Chem. 1988, 53, 3397-3408. | |
A. Fröhlich, J. Gasteiger, unpublished results. | |
M. Tusar, J. Zupan in Software Development in Chemistry 4 (Ed.: J. Gasteiger), Springer, Berlin, 1990, p. 363-376. | |
R. P. Lippmann, IEEE ASSP Magazine 1987, April, 4-22. | |
M. Otto, U. Hörchner in Software Development in Chemistry 4 (Ed.: J. Gasteiger), Springer, Berlin, 1990, p. 377-384. | |
J. Gasteiger, X. Li in Software Development in Chemistry 7 (Ed.: D. Ziessow), Springer, Berlin, 1993; X. Li, J. Sadowski, C. Rudolph, J. Gasteiger, unpublished results. |