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Updated: Sep 12, 2025

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
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多忠度图的神经网络用于预测多烯/水分区系数

Thomas Nevolianis1, Jan G Rittig2, Alexander Mitsos2,3,4

  • 1Institute of Technical Thermodynamics, RWTH Aachen University, 52062, Aachen, Germany.

Journal of cheminformatics
|August 9, 2025
PubMed
概括

使用图形神经网络进行多忠实性学习,通过结合量子化学和实验数据,提高了对烯/水分区系数 (log P) 的预测. 多目标学习显示了显著的准确性增长,特别是在复杂的分子.

关键词:
图表神经网络的神经网络多忠实性学习的学习方法分割系数 分割系数.

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