Authors: C. M. A. Rahman | Ghadendra Bhandari | Nasser M. Nasrabadi | A. Romero | Prashnna Gyawali
Source: Frontiers in Materials (article, 2024-10-10)
Field: Materials Science — Materials Chemistry

Enhancing material property prediction with ensemble deep graph convolutional networks 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 networks, for property prediction. Additionally, ensemble models have proven to enhance the generalizability and robustness of ML and Deep Learning (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 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m1"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:mi mathvariant="normal">Δ</mml:mi><mml:msup><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi>f</mml:mi></mml:mrow></mml:msup></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> , band gap <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m2"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> , density <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m3"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:mi>ρ</mml:mi></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> , equivalent reaction energy per atom <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m4"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">rxn,atom</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> , energy per atom <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m5"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">atom</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> and atomic density <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m6"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi>ρ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">atom</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> in 33,990 stable inorganic materials. These findings support the broader application of ensemble methods to enhance predictive accuracy in the field. Property (philosophy) ; Computer science ; Graph ; Artificial intelligence ; Theoretical computer science Machine Learning in Materials Science ; Welding Techniques and Residual Stresses ; X-ray Diffraction in Crystallography