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Molecular scene analysis: the integration of direct-methods and artificial-intelligence strategies for solving
S Fortier1, I Castleden, J Glasgow
1Department of Chemistry, Queen's University, Kingston, Canada.
Abstract:
A knowledge-based approach to crystal structure determination is presented. The approach integrates direct-methods and artificial-intelligence strategies to rephrase the structure determination process as an exercise in scene analysis. A general joint probability distribution framework, which allows the incorporation of isomorphous replacement, anomalous scattering and a priori structural information, forms the basis of the direct-methods strategies. The accumulated knowledge on crystal and molecular structures is exploited through the use of artificial-intelligence strategies, which include techniques of knowledge representation, search and machine learning.
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