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Updated: Jun 8, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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对各种分子特征表示的比较研究,用于中性物种的溶解自由能量预测

Valerii V Isaev1, Yury Minenkov2

  • 1Lomonosov Moscow State University, Leninskie gory 1 bld. 3, 119991, Moscow, Russia; N.N. Semenov Federal Research Center for Chemical Physics, Kosygina Street 4, 119991, Moscow, Russia.

Journal of molecular graphics & modelling
|November 8, 2024
PubMed
概括

神经网络可以有效地预测分子特性. 杰出的JustBonds矢量化方法,实现高精度的溶解能预测,优于其他方法.

关键词:
功能重要性 功能重要性吉布斯的解值自由能量.机器学习 机器学习分子特征表示的分子特征表示.溶解是自由的能量.中性物种的溶解.矢量化是一种向量化.

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