Enhancing material property prediction with ensemble deep graph convolutional networks
This work addresses the need for more accurate and robust predictive models in materials science, which is incremental as it applies existing ensemble methods to an underexplored area.
The study tackled material property prediction by evaluating ensemble strategies in deep graph convolutional networks, demonstrating that prediction averaging improved precision for properties like formation energy, band gap, and density across 33,990 materials.
Machine learning (ML) models have emerged as powerful tools for accelerating materials discovery and design by enabling accurate predictions of properties from compositional and structural data. These capabilities are vital for developing advanced technologies across fields such as energy, electronics, and biomedicine, potentially reducing the time and resources needed for new material exploration and promoting rapid innovation cycles. Recent efforts have focused on employing advanced ML algorithms, including deep learning - based graph neural network, for property prediction. Additionally, ensemble models have proven to enhance the generalizability and robustness of ML and DL. However, the use of such ensemble strategies in deep graph networks for material property prediction remains underexplored. Our research provides an in-depth evaluation of ensemble strategies in deep learning - based graph neural network, specifically targeting material property prediction tasks. By testing the Crystal Graph Convolutional Neural Network (CGCNN) and its multitask version, MT-CGCNN, we demonstrated that ensemble techniques, especially prediction averaging, substantially improve precision beyond traditional metrics for key properties like formation energy per atom ($ΔE^{f}$), band gap ($E_{g}$) and density ($ρ$) in 33,990 stable inorganic materials. These findings support the broader application of ensemble methods to enhance predictive accuracy in the field.