用图神经网络分析混凝土数据,打通数值表与物理规律的桥梁。
A Roadmap for Applying Graph Neural Networks to Numerical Data: Insights from Cementitious Materials
- 将表格数据转为图结构,用K近邻法构建材料关系网络。
- 模型性能媲美随机森林,验证了在小样本下仍具可靠性。
- 适合想做材料智能设计、融合物理知识的科研人员参考。
机器学习在混凝土研究中被广泛用于优化性能与配合比设计,但主要挑战在于可用数据库规模小、多样性不足。一种有前景的解决方案是构建多模态数据库,整合数值与图形数据。传统机器学习方法通常仅处理单一数据模态。图神经网络(GNN)是一类新型神经架构,能够从图结构数据中学习,通过不规则或依赖拓扑的连接捕捉关系,而非固定空间坐标。尽管GNN天生适用于图形数据,但可适配于数值数据集,提取其中关联,并将物理规律嵌入模型架构,实现可解释且物理信息驱动的预测。本研究是少数将GNN应用于混凝土设计的工作之一,重点在于建立清晰可复现的路径:将表格数据通过k近邻(K-NN)方法转化为图表示。系统优化了模型超参数与特征选择以提升预测性能。结果表明,该GNN模型性能可媲美基准随机森林,在多项研究中已被证实对水泥基材料具有可靠预测能力。本工作为从传统机器学习向先进AI架构过渡提供了基础路线图,所提框架为未来多模态与物理信息驱动的GNN模型奠定基础,有望捕捉复杂材料行为,加速水泥基材料的设计与优化。
原文摘要 · Abstract (English)
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.
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