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<p>This study introduces MatterVial, an innovative hybrid framework for feature-based machine learning in materials science. MatterVial expands the feature space by integrating latent representations from a diverse suite of pretrained graph-neural network (GNN) models—including structure-based (MEGNet), composition-based (ROOST), and equivariant (ORB) graph networks—with computationally efficient, GNN-approximated descriptors and novel features from symbolic regression. Our approach combines the chemical transparency of traditional feature-based models with the predictive power of deep learning architectures. When augmenting the feature-based model MODNet on Matbench tasks, this method yields significant error reductions and elevates its performance to be competitive with, and in several cases superior to, state-of-the-art end-to-end GNNs, with accuracy increases exceeding 40% for multiple tasks. An integrated interpretability module, employing surrogate models and symbolic regression, decodes the latent GNN-derived descriptors into explicit, physically meaningful formulas. This unified framework advances materials informatics by providing a high-performance, transparent tool that aligns with the principles of explainable AI, paving the way for more targeted and autonomous materials discovery.</p>

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Combining feature-based approaches with graph neural networks and symbolic regression for synergistic performance and interpretability

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月15日

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  • Rogério Almeida Gouvêa,
  • Pierre-Paul De Breuck,
  • Tatiane Pretto,
  • Gian-Marco Rignanese,
  • Marcos José Leite Santos

摘要

This study introduces MatterVial, an innovative hybrid framework for feature-based machine learning in materials science. MatterVial expands the feature space by integrating latent representations from a diverse suite of pretrained graph-neural network (GNN) models—including structure-based (MEGNet), composition-based (ROOST), and equivariant (ORB) graph networks—with computationally efficient, GNN-approximated descriptors and novel features from symbolic regression. Our approach combines the chemical transparency of traditional feature-based models with the predictive power of deep learning architectures. When augmenting the feature-based model MODNet on Matbench tasks, this method yields significant error reductions and elevates its performance to be competitive with, and in several cases superior to, state-of-the-art end-to-end GNNs, with accuracy increases exceeding 40% for multiple tasks. An integrated interpretability module, employing surrogate models and symbolic regression, decodes the latent GNN-derived descriptors into explicit, physically meaningful formulas. This unified framework advances materials informatics by providing a high-performance, transparent tool that aligns with the principles of explainable AI, paving the way for more targeted and autonomous materials discovery.