用自适应图注意力+符号回归,实现材料性质高精度可解释预测。
SA-GAT-SR: Self-Adaptable Graph Attention Networks with Symbolic Regression for high-fidelity material property prediction
- 自适应编码自动筛选180维特征空间中的关键特征,保持线性计算开销。
- 生成的解析表达式揭示量子力学意义关系,比传统方法快23倍。
- 适合需要物理可解释性的材料性质预测研究者使用。
近年来,机器学习在材料科学中展现出巨大潜力,尤其是图神经网络(GNNs)在高通量材料性质预测方面表现优异,为替代传统第一性原理计算提供了有力工具。然而,现有方法多聚焦于提升模型复杂度以增强预测精度,往往缺乏物理可解释性。本文提出一种新范式——自适应图注意力网络与符号回归融合(SA-GAT-SR),将GNN的预测能力与符号回归的可解释性相结合。该框架采用自适应编码算法,自动识别并调整注意力权重,从180维特征空间中筛选关键特征,同时保持O(n)计算复杂度。集成的符号回归模块进一步将这些特征提炼为紧凑的解析表达式,明确揭示量子力学相关的关联关系,相较依赖第一性原理特征的传统符号回归实现23倍加速。本工作为计算材料科学提供了兼具预测精度与物理解释性的新框架。
原文摘要 · Abstract (English)
Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput prediction of material properties, offering a compelling enhancement and alternative to traditional first-principles calculations. While the community has predominantly focused on developing increasingly complex and universal models to enhance predictive accuracy, such approaches often lack physical interpretability and insights into materials behavior. Here, we introduce a novel computational paradigm, Self-Adaptable Graph Attention Networks integrated with Symbolic Regression (SA-GAT-SR), that synergistically combines the predictive capability of GNNs with the interpretative power of symbolic regression. Our framework employs a self-adaptable encoding algorithm that automatically identifies and adjust attention weights so as to screen critical features from an expansive 180-dimensional feature space while maintaining O(n) computational scaling. The integrated SR module subsequently distills these features into compact analytical expressions that explicitly reveal quantum-mechanically meaningful relationships, achieving 23 times acceleration compared to conventional SR implementations that heavily rely on first principle calculations-derived features as input. This work suggests a new framework in computational materials science, bridging the gap between predictive accuracy and physical interpretability, offering valuable physical insights into material behavior.
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