Organic chemistry synthesis problem as artificial intelligence planning

Arman Masoumi

doi:10.32920/ryerson.14654637.v1

Abstract

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

Highlights

1.1 Motivation and Problem StatementOrganic synthesis problem is one of the most important problems in organic chemistry concerned with constructing a target molecule from a set of existing molecules via chemical reactions
In each approach: – successor state axioms (SSAs) are used to represent the effects of the reactions compactly. – precondition axioms (PAs) are used to characterize the conditions that are needed for the reaction to be applicable. – For both approaches, we provide the templates for the axioms, discuss their properties, and present example axioms
The only difference between alkanes and alkyls is that alkanes are saturated, while one carbon in an alkyls is not saturated with hydrogen atoms, and bridges to other functional groups

Summary

Introduction

Organic synthesis problem is one of the most important problems in organic chemistry concerned with constructing a target molecule from a set of existing molecules via chemical reactions. A large number of chemical compounds and reactions have been identified which form the large knowledge bases for solving synthesis problems. In order to represent and reason about chemical molecules and reactions, we develop a knowledge representation and reasoning (KRR) framework. Organic chemistry is the field devoted to study of organic material In more details, this field explores the properties of molecules and structures that involve carbon atoms, and the reactions thereof. Alkyls are the main functional groups of alkanes and are similar to alkanes in that the atoms constructing them are only carbon and hydrogen, and are only single-bonded.

Objectives

Results

Conclusion