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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| Accesso online: | https://arxiv.org/abs/2602.16058 |
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| _version_ | 1866910025557999616 |
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| author | Mashak, Dominic Alexander, S. A. |
| author_facet | Mashak, Dominic Alexander, S. A. |
| contents | We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both optimization programs represent molecules as SMILES strings, a method that is widely used by chemists to describe molecular structure using short ASCII strings. Our results suggest that both approaches are comparable and can be used to solve a variety of more realistic problems of interest to chemists and material scientists. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_16058 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Finding Molecules with Specific Properties: Simulated Annealing vs. Evolution Mashak, Dominic Alexander, S. A. Computational Physics We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both optimization programs represent molecules as SMILES strings, a method that is widely used by chemists to describe molecular structure using short ASCII strings. Our results suggest that both approaches are comparable and can be used to solve a variety of more realistic problems of interest to chemists and material scientists. |
| title | Finding Molecules with Specific Properties: Simulated Annealing vs. Evolution |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2602.16058 |