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Updated: Sep 18, 2025

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning
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有机分子的三维自回归生成机器学习中的结构偏差

Zsuzsanna Koczor-Benda1, Joe Gilkes1,2, Francesco Bartucca1

  • 1Department of Chemistry, University of Warwick, Coventry CV4 7AL, U.K.

Journal of chemical information and modeling
|June 25, 2025
PubMed
概括

像G-SchNet这样的生成机器学习模型可以设计新型分子,但它们经常显示偏差. 这项研究揭示了G-SchNet产生具有较少和键和更多异原子的分子,影响化学空间和特性.

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