Reinforcement Feature Transformation for Polymer Property Performance Prediction
This work addresses the problem of inefficient and unexplainable polymer representation learning for researchers in materials science, offering an incremental improvement over prior methods.
The study tackled the challenge of low-quality polymer datasets hindering machine learning models by proposing a reinforcement learning framework to automatically generate and select explainable descriptors, achieving improved performance in polymer property prediction tasks.
Polymer property performance prediction aims to forecast specific features or attributes of polymers, which has become an efficient approach to measuring their performance. However, existing machine learning models face challenges in effectively learning polymer representations due to low-quality polymer datasets, which consequently impact their overall performance. This study focuses on improving polymer property performance prediction tasks by reconstructing an optimal and explainable descriptor representation space. Nevertheless, prior research such as feature engineering and representation learning can only partially solve this task since they are either labor-incentive or unexplainable. This raises two issues: 1) automatic transformation and 2) explainable enhancement. To tackle these issues, we propose our unique Traceable Group-wise Reinforcement Generation Perspective. Specifically, we redefine the reconstruction of the representation space into an interactive process, combining nested generation and selection. Generation creates meaningful descriptors, and selection eliminates redundancies to control descriptor sizes. Our approach employs cascading reinforcement learning with three Markov Decision Processes, automating descriptor and operation selection, and descriptor crossing. We utilize a group-wise generation strategy to explore and enhance reward signals for cascading agents. Ultimately, we conduct experiments to indicate the effectiveness of our proposed framework.