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Title:
Generating Molecules with Specific Boiling Points and Melting Points
Authors:
Steven A. Alexander
Volume
94
Issue
1
Year
2025
Pages
77-93
Abstract

We examine a simple algorithm that uses simulated annealing to find molecules with a specific boiling point and melting point. For testing purposes, we consider molecules that contain only carbon, oxygen, nitrogen and hydrogen atoms. We represent these molecules as SMILES strings and use seven distinct operators to modify these strings.