用信息论方法高效搜寻材料设计最优解,少测几次也能准。
Information-Theoretic Multi-Model Fusion for Target-Oriented Adaptive Sampling in Materials Design
- 基于信息熵控制搜索方向,聚焦目标相关区域。
- 14个任务中多数100次内找到顶尖候选,最高支持400万样本池。
- 适合高维复杂材料设计,尤其实验/仿真成本高的场景。
在评估预算有限的条件下,目标导向的材料设计需在高维异构空间中可靠推进,每次测量(实验或高保真模拟)代价高昂。本文提出一种信息论驱动的目标导向自适应采样框架,将优化重构为轨迹发现:不拟合完整响应面,而是维护并精炼一个低熵信息状态,集中搜索目标相关方向。该方法通过维度感知的信息预算、异构代理模型池的自适应蒸馏、以及基于结构的候选流形分析与卡尔曼启发的多模型融合,协同数据、模型信念与物理/结构先验,平衡共识驱动的利用与分歧驱动的探索。在统一协议下未进行数据集调优,跨14项单/多目标材料设计任务均提升采样效率与可靠性,候选池规模从600到4×10⁶,特征维度10至10³,通常在100次评估内抵达最优区域。20维合成基准(Ackley, Rastrigin, Schwefel)进一步验证其对崎岖多峰景观的鲁棒性。
原文摘要 · Abstract (English)
Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present an information-theoretic framework for target-oriented adaptive sampling that reframes optimization as trajectory discovery: instead of approximating the full response surface, the method maintains and refines a low-entropy information state that concentrates search on target-relevant directions. The approach couples data, model beliefs, and physics/structure priors through dimension-aware information budgeting, adaptive bootstrapped distillation over a heterogeneous surrogate reservoir, and structure-aware candidate manifold analysis with Kalman-inspired multi-model fusion to balance consensus-driven exploitation and disagreement-driven exploration. Evaluated under a single unified protocol without dataset-specific tuning, the framework improves sample efficiency and reliability across 14 single- and multi-objective materials design tasks spanning candidate pools from $600$ to $4 \times 10^6$ and feature dimensions from $10$ to $10^3$, typically reaching top-performing regions within 100 evaluations. Complementary 20-dimensional synthetic benchmarks (Ackley, Rastrigin, Schwefel) further demonstrate robustness to rugged and multimodal landscapes.
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