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VNFlow:用于新型分子设计的变化自编码器和规范化流的集成

Jiří Hostaš1, Mohammad S Ghaemi2, Hang Hu2

  • 1Digital Technologies Research Centre, National Research Council Canada, Toronto, ON, Canada. jiri.hostas@nrc-cnrc.gc.ca.

Journal of cheminformatics
|October 25, 2025
PubMed
概括

生成型人工智能通过创建具有所需性质的新型分子来加速分子发现. 这种新模型有效地优化了药物相似性和合成,克服了化学太空探索的局限性.

关键词:
化学 化学 化学生成性AI是一种人工智能.分子设计分子设计.规范化流量的流量.

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