Combining feature-based approaches with graph neural networks and symbolic regression for synergistic performance and interpretability
(2026) npj Computational Materials — Vol. 12, n° 1, p. 67 (2026)
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- Abstract
- 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.
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Citations
Almeida Gouvêa, R., De Breuck, P.-P., Pretto, T., Rignanese, G.-M., & Santos, M. J. L. (2026). Combining feature-based approaches with graph neural networks and symbolic regression for synergistic performance and interpretability. npj Computational Materials, 12(1), 67. https://doi.org/10.1038/s41524-025-01938-2 (Original work published 2026)