,

Hannes Kneiding1, David Balcells1

  • 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo P.O. Box 1033, Blindern 0315 Oslo Norway david.balcells@kjemi.uio.no.

Chemical science
|September 19, 2024
PubMed
概括

机器学习 (ML) 和进化算法 (EA) 的结合增强了分子反向设计. 这种方法加速了化学空间的探索,以提高化合物生成和优化效率.

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