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Integrating reaction enumeration and machine learning for microkinetic modeling of bond-exchange reactions
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DOI：10.1016/j.jiec.2026.03.006.png)
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Abstract
En 中文
• An integrated algorithm for modeling the kinetics of bond-exchange reactions was developed. • The tool combines matrix-based enumeration with a machine learning model for efficiency. • The simulator serves as a rapid screening tool for bond-exchange reactions.
Keywords:
bond-exchange reactions
microkinetic modeling
machine learning
reaction enumeration
kinetic modeling
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6
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