Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios

01/03/2023

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by   Tung Nguyen, et al.

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Here, we demonstrate how machine learning enables the prediction of comonomers reactivity ratios based on the molecular structure of monomers. We combined multi-task learning, multi-inputs, and Graph Attention Network to build a model capable of predicting reactivity ratios based on the monomers chemical structures.