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Updated: Jan 23, 2026

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PropMolFlow:以属性为导向的分子生成,具有几何-完整流量匹配

Cheng Zeng1,2, Jirui Jin1,2, Connor Ambrose1,2

  • 1Department of Chemistry, University of Florida, Gainesville, FL, USA.

Nature computational science
|January 21, 2026
PubMed
概括

在速度和结构有效性方面,PropMolFlow使用流量匹配推进了属性引导分子生成,超过了扩散模型. 这种方法通过产生具有所需性质的稳定有效分子来增强化学发现和药物设计.

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