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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
This paper presents a comparison of a graph-based genetic algorithm (GB-GA) and machine learning (ML) results for the optimization of log P values with a constraint for synthetic accessibility and shows that the GA is as good as or better than the ML approaches for this particular property. The mole...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Royal Society of Chemistry
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6438151/ https://www.ncbi.nlm.nih.gov/pubmed/30996948 http://dx.doi.org/10.1039/c8sc05372c |