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Updated: Jan 9, 2026

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化学空间的代表性随机抽样

Diego J Monterrubio-Chanca1,2, Guido Falk von Rudorff1,2

  • 1Institut für Chemie, Universität Kassel, 34109 Kassel, Germany.

Journal of chemical theory and computation
|December 2, 2025
PubMed
概括

探索广的化学空间是具有挑战性的,因为分子的数量庞大. 本研究引入了一种用于无偏的采样和化学空间大小估计的方法,使得代表性数据库分析成为可能.

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