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

Tung Nguyen, Mona Bavarian
1/3/2023
cs.LGcond-mat.softq-bio.BM

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Abstract

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.

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Cite this paper

@article{nguyen2023machine,
  title  = {Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios},
  author = {Tung Nguyen and Mona Bavarian},
  year   = {2023},
  eprint = {2301.01231},
  archivePrefix = {arXiv},
  url    = {http://arxiv.org/abs/2301.01231v1}
}

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