用图结构超维度计算,实现少数据下可解释的工艺-结构-性能预测。
Graph-Structured Hyperdimensional Computing for Data-Efficient and Explainable Process-Structure-Property Prediction

- 构建工艺-结构-性能图,用超维向量编码参数与关系
- 在1000次随机划分中准确率达0.910±0.077,跨工艺泛化达0.896
- 内置解释机制,支持参数级、组级和组内层级归因
多光子光还原可实现复杂三维微结构的高保真制造,但工艺-结构-性能(PSP)预测仍面临数据稀疏、异质性强、相互作用复杂等挑战。传统特征向量模型在数据不足时易产生虚假相关性,泛化能力差且解释不稳定;而机理模型依赖校准的子模型,早期开发阶段通常不可得。本文提出PSP-HDC,一种基于图结构的超维度计算框架,将有向的PSP图作为内部先验,用于表征、推理与解释。可训练的标量到超向量编码器在固定超维基底上学习参数特异性嵌入,适应异质尺度与噪声。样本表示通过沿有向PSP依赖关系的绑定与打包进行组合,预测基于对类别原型的关联记忆检索完成。由于同一原型记忆同时支持决策与归因,PSP-HDC实现了参数、组别及组内三个层级的内在解释,且通过记忆对齐与分离量化原型形成过程。在三维平台的电阻率区域预测任务中,PSP-HDC在1000次随机划分下准确率达0.910±0.077,在工艺折叠泛化下达0.896,优于多个强基线方法。
原文摘要 · Abstract (English)
Multiphoton photoreduction enables high-fidelity fabrication of complex 3D microstructures, yet reliable process-structure-property (PSP) prediction remains difficult because the available data are sparse, heterogeneous, and interaction-dominated. In this regime, conventional feature-vector models are statistically underdetermined, making them prone to spurious correlations, poor regime transfer, and unstable post hoc explanations, whereas mechanistic pipelines depend on calibrated submodels that are rarely available during early process development. We present PSP-HDC, a graph-structured hyperdimensional computing framework that encodes a directed PSP graph as an internal prior for representation, inference, and explanation. A trainable scalar-to-hypervector encoder learns parameter-specific embeddings on a fixed hyperdimensional basis to accommodate heterogeneous scales and noise. Sample representations are then composed through graph-aligned binding and bundling along directed PSP dependencies, and prediction is performed by associative-memory retrieval against class prototypes. Because the same prototype memories support both decision making and attribution, PSP-HDC provides intrinsic explanations at the parameter, group, and within-group levels, while memory alignment and separation quantify prototype formation during training. On sheet-resistance regime prediction for the 3D platform, PSP-HDC achieves an accuracy of 0.910 +/- 0.077 over 1000 random splits and 0.896 under process-fold generalization, outperforming strong baselines.
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