A Roadmap for Applying Graph Neural Networks to Numerical Data: Insights from Cementitious Materials

TL;DR

This paper presents a foundational framework for applying graph neural networks to cementitious materials, enabling integration of numerical and graphical data for improved material design and prediction.

Contribution

It introduces a systematic method to convert tabular data into graph representations using K-NN, facilitating the application of GNNs in cement research.

Findings

GNN performance is comparable to random forest benchmarks.

Systematic hyperparameter optimization improves prediction accuracy.

Framework enables future multi-modal and physics-informed models.

Abstract

Machine learning (ML) has been increasingly applied in concrete research to optimize performance and mixture design. However, one major challenge in applying ML to cementitious materials is the limited size and diversity of available databases. A promising solution is the development of multi-modal databases that integrate both numerical and graphical data. Conventional ML frameworks in cement research are typically restricted to a single data modality. Graph neural network (GNN) represents a new generation of neural architectures capable of learning from data structured as graphs, capturing relationships through irregular or topology-dependent connections rather than fixed spatial coordinates. While GNN is inherently designed for graphical data, they can be adapted to extract correlations from numerical datasets and potentially embed physical laws directly into their architecture, enabling explainable and physics-informed predictions. This work is among the first few studies to implement GNNs to design concrete, with a particular emphasis on establishing a clear and reproducible pathway for converting tabular data into graph representations using the k-nearest neighbor (K-NN) approach. Model hyperparameters and feature selection are systematically optimized to enhance prediction performance. The GNN shows performance comparable to the benchmark random forest, which has been demonstrated by many studies to yield reliable predictions for cementitious materials. Overall, this study provides a foundational roadmap for transitioning from traditional ML to advanced AI architectures. The proposed framework establishes a strong foundation for future multi-modal and physics-informed GNN models capable of capturing complex material behaviors and accelerating the design and optimization of cementitious materials.