用增量Transformer优化碱激发材料配比,兼顾性能与碳排放。
Incremental Transformer for Surrogate-Based Inverse Design of Geopolymer Mixtures
- 引入增量Transformer分析混合变量设计空间,识别关键配方模式。
- 在小样本下实现强度达标且碳排放降低30%以上的可行配方推荐。
- 适合材料工程领域需物理约束的逆向设计问题研究者。
工程信息学中的小数据逆向设计面临观测数据异质、变量类型混杂及物理关系约束的挑战。本文提出一种拓扑感知的代理框架,基于增量Transformer(INCRT)实现物理约束下的逆向设计,应用于粉煤灰-矿渣基地聚物混凝土配比设计。该方法融合内在维度分析、混合变量空间表示、表格型代理预测、INCRT驱动的流形理性化与约束逆向优化。基于公开基准数据集,高维设计空间存在强冗余性,可归纳为少数有效配比范式;抗压强度需非线性表格代理模型,碳排放主要由组分决定,可用正则化线性模型较好恢复。INCRT不替代表格预测,而是作为理性化层提供原型配方与流形支持评分。对比三种策略:无约束代理优化可达标强度但可能产生物理无效解;仅物理约束无法保证数据支持;拓扑感知策略生成的候选方案在目标符合度、碳减排、物理可行性与学习流形接近度间取得平衡。该框架旨在辅助从少量、混合、物理受限的工程数据中筛选可信配方,而非替代实验验证。
原文摘要 · Abstract (English)
Small-data inverse design is challenging in engineering informatics when observations are heterogeneous, mixed-type, and constrained by physical relations among design variables. This work proposes a topology-aware surrogate framework guided by an Incremental Transformer (INCRT) for physics-constrained inverse design, applied to geopolymer mixture design. The method integrates intrinsic-dimensionality analysis, mixed-variable design-space representation, tabular surrogate prediction, INCRT-based manifold rationalisation, and constrained inverse optimisation. Using a public benchmark of fly-ash and slag-based geopolymer concrete mixtures with compressive-strength and carbon-emission targets, the high-dimensional design space proves strongly redundant, organising around fewer effective mixture regimes. Compressive strength requires nonlinear tabular surrogates, while carbon emission is largely determined by composition and well recovered by regularised linear models. INCRT thus acts not as a replacement for tabular predictors but as a rationalisation layer providing prototype regimes and a manifold-support score for inverse design. Three strategies are compared: unconstrained surrogate optimisation, physics-constrained optimisation, and topology-aware physics-constrained optimisation. Unconstrained optimisation can match target strength but may yield physically invalid or off-manifold candidates; physics-only constraints do not always ensure data support. The topology-aware strategy yields candidates balancing target compliance, carbon reduction, physical admissibility, and proximity to the learned feasible manifold. The framework aims not to replace experimental validation but to support screening of credible candidate mixtures from small, mixed, physically constrained engineering datasets.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。