ChemCNet: An Explainable Integrated Model for Intelligent Analyzing Chemistry Synthesis Reactions
Lanfeng Wang,
Hengzhe Wang,
Shuoshi Liu
et al.
Abstract:Palladium (Pd)-catalyzed cross coupling reactions are of great significance in organic synthesis. However, the reaction route is more complex, time-consuming and costly. For addressing the above problems, a model-related feature selection strategy is introduced, focusing on iterative optimization of feature description and prediction to guide and strengthen each other. Then, we combine the lightweight convolution neural network (CNN) driven by attention mechanism with CatBoost to build an intelligent chemical … Show more
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