用证据理论融合计算与文献知识,加速高熵合金发现。
Synergistic Fusion of Multi-Source Knowledge via Evidence Theory for High-Entropy Alloy Discovery
- 结合计算数据与文献知识,用证据理论建模元素可替代性。
- 在四元合金上表现优于单一数据源模型,跨验证准确率更高。
- 可解释性强,适合材料设计与新合金探索者使用。
由于成分空间巨大且相形成机制复杂,发现具有理想性能的新高熵合金(HEAs)极具挑战。本文提出一种系统框架,通过大语言模型从计算材料数据集和科学文献中提取异构知识,并利用德姆斯特-谢弗理论(Dempster-Shafer theory)建模与融合元素可替代性证据。该方法基于多源证据聚合,预测候选HEA的相稳定性,在四元合金体系上经交叉验证评估,性能显著优于基于单一数据源的机器学习模型。框架在训练数据缺失关键元素时仍保持强预测能力,体现良好泛化与知识迁移潜力。同时,方法具备更强可解释性,揭示影响HEA形成的本质因素。本工作为融合计算与文本知识加速材料发现提供了有效路径。
原文摘要 · Abstract (English)
Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.
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