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Updated: Sep 19, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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机器学习的通用化学直观的原子和债券级 DFT 描述符 反应条件预测的方法

Miguel Nouman1, Richard B Canty1, Brent A Koscher1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02142, United States.

Journal of chemical information and modeling
|June 17, 2025
PubMed
概括

密度函数理论 (DFT) 描述符显著提高神经网络性能,用于预测化学反应条件. 将DFT与结构数据结合起来,提高了准确性和效率,优于纯结构模型.

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