An artificial neural network using multi-head intermolecular attention for predicting chemical reactivity of organic materials

Jaekyun Yoo,Byung–Hoon Kim,Byungju Lee,Jun‐Hyuk Song,Kisuk Kang

Journal of materials chemistry. A, Materials for energy and sustainability（2023）

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摘要

A new type of artificial neural network to predict the reaction rate constant from two molecular structures. An explainable model was constructed using the multi-head intermolecular attention technique.

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关键词

chemical reactivity,organic materials,neural network,artificial neural network,multi-head

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