用主动学习优化涂覆聚合物性能,同时提供可解释的可视化分析。
Active Learning and Explainable AI for Multi-Objective Optimization of Spin Coated Polymers
- 结合高斯过程与主动学习,自适应选择最优工艺参数组合。
- 在有限实验下高效逼近帕累托前沿,实现硬度与弹性双目标优化。
- 通过降维可视化和模糊语言描述,让专家理解复杂设计空间。
旋涂制备聚合物薄膜以获得特定力学性能本质上是一个多目标优化问题。本文提出一种集成主动帕累托前沿学习算法(PyePAL)与可视化及可解释AI技术的框架,用于优化工艺参数。PyePAL利用高斯过程模型从设计变量(旋涂速度、稀释比例、聚合物配比)预测目标值(硬度与弹性),并指导样本的自适应选取,聚焦于设计空间中具有潜力的区域。为提升高维设计空间的可解释性,采用UMAP(统一流形近似与投影)对帕累托前沿探索进行二维可视化。此外,引入模糊语言摘要,将学习到的工艺参数与性能目标间的关系转化为自然语言陈述,增强结果的可解释性与理解度。实验表明,该方法能高效识别有前景的聚合物设计方案,而视觉与语言解释有助于专家驱动的分析与知识发现。
原文摘要 · Abstract (English)
Spin coating polymer thin films to achieve specific mechanical properties is inherently a multi-objective optimization problem. We present a framework that integrates an active Pareto front learning algorithm (PyePAL) with visualization and explainable AI techniques to optimize processing parameters. PyePAL uses Gaussian process models to predict objective values (hardness and elasticity) from the design variables (spin speed, dilution, and polymer mixture), guiding the adaptive selection of samples toward promising regions of the design space. To enable interpretable insights into the high-dimensional design space, we utilize UMAP (Uniform Manifold Approximation and Projection) for two-dimensional visualization of the Pareto front exploration. Additionally, we incorporate fuzzy linguistic summaries, which translate the learned relationships between process parameters and performance objectives into linguistic statements, thus enhancing the explainability and understanding of the optimization results. Experimental results demonstrate that our method efficiently identifies promising polymer designs, while the visual and linguistic explanations facilitate expert-driven analysis and knowledge discovery.
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