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Updated: Jul 5, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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用多个机器学习模型预测基和OH之间的基位点的气抽象速率常数

Lei Zhang1, Lili Ye1, Fan Wang1

  • 1School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning 116024, China.

The journal of physical chemistry. A
|January 18, 2024
PubMed
概括

机器学习准确地预测了碳化合物燃烧的抽取速率常数. 一个Feedforward神经网络 (FNN) 模型在预测基基 (OH) 通过基激素 (OH) 进行初级基缩方面表现出卓越的性能.

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