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Updated: Jul 1, 2025

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
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A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy

Published on: January 30, 2019

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预测易斯酸度:机器学习基于p-块原子的分子的离子亲和力

Lukas M Sigmund1,2, Shree Sowndarya S2, Andreas Albers1

  • 1Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany.

Angewandte Chemie (International ed. in English)
|March 7, 2024
PubMed
概括

研究人员现在可以通过新的图形神经网络模型使用离子亲和力 (FIA) 预测易斯酸强度. 这种人工智能工具,在大量数据集上训练,从简单的分子结构提供准确的预测.

关键词:
易斯酸是易斯酸中的一种.数据科学数据科学化物离子的亲和力与化物离子的亲和力.图形神经网络是一个神经网络.机器学习是机器学习.

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