Abstract
This paper proposes an efficient case based method of constructing a coal molecular structure model from many pieces of threedimensional block data. In this method, the block data, which is a partial structure that consists of a few aromatic fragments, are optimized in terms of steric energy and are stored in the case base in advance. This method consists of the following two processes: (1) retrieving suitable three-dimensional block data from the case base, and (2) combining them involving less stress. In order to effectively retrieve well-matched block data, the three-dimensional similarity between the blocks is evaluated. We found that this method can derive molecular structures more scientifically and in more quickly than the hand-made structures.
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© 1998 Springer-Verlag Berlin Heidelberg
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Tanaka, K., Ohkawa, T., Komoda, N. (1998). Case based approach to the construction of a coal molecular structure model. In: Pasqual del Pobil, A., Mira, J., Ali, M. (eds) Tasks and Methods in Applied Artificial Intelligence. IEA/AIE 1998. Lecture Notes in Computer Science, vol 1416. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-64574-8_440
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DOI: https://doi.org/10.1007/3-540-64574-8_440
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