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

arXiv: https://arxiv.org/abs/2301.01231 · HTML: https://mlsanity.com/paper/2301.01231/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 13 of its 56 references that are in the map.
- First posted on arXiv 3 Jan 2023.

## Builds on (most cited first, 13 of 13)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [A Unified Approach to Interpreting Model Predictions](https://mlsanity.com/paper/1705.07874/) (2017)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Multi-Task Learning Using Uncertainty to Weigh Losses for Scene Geometry and Semantics](https://mlsanity.com/paper/1705.07115/) (2017)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Effective Approaches to Attention-based Neural Machine Translation](https://mlsanity.com/paper/1508.04025/) (2015)
- [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://mlsanity.com/paper/1509.09292/) (2015)
- [Empirical Evaluation of Rectified Activations in Convolutional Network](https://mlsanity.com/paper/1505.00853/) (2015)
- [Representation Learning on Graphs: Methods and Applications](https://mlsanity.com/paper/1709.05584/) (2017)
- [Identity-aware Graph Neural Networks](https://mlsanity.com/paper/2101.10320/) (2021)
- [Message-passing neural networks for high-throughput polymer screening](https://mlsanity.com/paper/1807.10363/) (2018)
- [A graph representation of molecular ensembles for polymer property prediction](https://mlsanity.com/paper/2205.08619/) (2022)

## Abstract (arXiv)

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.