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Organic chemistry synthesis problem as artificial intelligence planning.

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thesis
posted on 23.05.2021, 13:35 by Arman Masoumi
This thesis formulates organic chemistry synthesis problems as Artificial Intelligence planning problems and uses a combination of techniques developed in the field of planning to solve organic synthesis problems. To this end, a methodology for axiomatizing organic chemistry is developed, which includes axiomatizing molecules and functional groups, as well as two approaches for representing chemical reactions in a logical language amenable to reasoning. A novel algorithm for planning specific to organic chemistry is further developed, based on which a planner capable of identifying 75 functional groups and chemical classes is implemented with a knowledge base of 55 generic chemical reactions. The performance of the planner is empirically evaluated on two sets of benchmark problems and analytically compared with a number of competing algorithms. v

History

Degree

Master of Science

Program

Computer Science

Granting Institution

Ryerson University

LAC Thesis Type

Thesis