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通过相似性内核进行零射击分子生成.

Rokas Elijošius1, Fabian Zills2, Ilyes Batatia3

  • 1Engineering Laboratory, University of Cambridge, Cambridge, UK. re344@cam.ac.uk.

Nature communications
|July 2, 2025
PubMed
概括

基于分数的生成模型加速化学发现. 这项研究分析了它们的得分功能,揭示了导致一种新方法SiMGen的见解,用于生成具有可控性质的新型分子.

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