What is it about?
We compare whether a simple evolutionary algorithm or a simulated annealing program is more easily able to find molecules with specific properties. In this paper that property is the average hyperpolarizability - a quantity that is important in the search for nonlinear optical materials.
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Why is it important?
Our original paper (MATCH Communications in Mathematical and in Computer Chemistry 94(3), 633, 2025) focused on developing a simulated annealing program that could find molecules with useful properties. The results of this paper suggest that a simple evolutionary program is able to a better job and that modern evolutionary algorithms could lead to even greater improvements.
Perspectives
There are many scientific and technological applications in which molecules with specific properties would be valuable (such as drugs, contrast agents and highly conductive polymers). By linking the ability of modern quantum chemical programs to accurately evaluate molecular properties with the ability of modern evolutionary programs to search for useful molecules, the results in this paper show that it should be possible to identify useful molecules in the near future.
Steve Alexander
Southwestern University
Read the Original
This page is a summary of: Finding Molecules with Specific Properties: Simulated Annealing vs. Evolution, July 2025, ACM (Association for Computing Machinery),
DOI: 10.1145/3712255.3726635.
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