arXiv:2602.09120cs.LG2026-02被引 1

用机器学习和逆蒙特卡洛法,精准设计电纺纳米纤维分布。

SpinCastML an Open Decision-Making Application for Inverse Design of Electrospinning Manufacturing: A Machine Learning, Optimal Sampling and Inverse Monte Carlo Approach

  • 融合化学约束与11种模型,预测纤维直径分布全貌
  • 逆蒙特卡洛实现90%以上预测准确率,误差低于1%
  • 开源工具支持实验数据自分析,加速材料研发

电纺技术可制备微纳尺度纤维,但溶液或操作条件微小变化即导致喷射状态改变,生成非高斯的纤维直径分布。现有框架无法在考虑聚合物-溶剂化学约束的前提下实现面向目标纤维性能的逆向设计,且难以预测完整分布。SpinCastML 是一个开源、分布感知、化学敏感的机器学习与逆蒙特卡洛(IMC)软件,基于涵盖16种聚合物、1,778组数据、共68,480个纤维直径的严谨数据集构建。其集成三种结构化采样方法、11种高性能学习器及化学约束,不仅能预测平均直径,还可完整预测分布。其中,结合聚合物平衡Sobol D最优采样的Cubist模型表现最佳(R² > 0.92)。IMC引擎准确捕捉纤维分布,实现R² > 0.90,预测与实验成功率误差小于1%。该引擎支持回溯分析与前瞻逆向设计,可生成具有物理与化学可行性的聚合物-溶剂参数组合,并提供用户目标下的量化成功概率。SpinCastML 将电纺从试错转向可复现的数据驱动设计流程。作为开源可执行程序,支持实验室自主分析数据,推动社区共建。该工具减少实验浪费,加速发现,促进先进建模普及,确立分布感知逆向设计为生物医学、过滤与能源领域可持续纳米纤维制造的新标准。

原文摘要 · Abstract (English)

Electrospinning is a powerful technique for producing micro to nanoscale fibers with application specific architectures. Small variations in solution or operating conditions can shift the jet regime, generating non Gaussian fiber diameter distributions. Despite substantial progress, no existing framework enables inverse design toward desired fiber outcomes while integrating polymer solvent chemical constraints or predicting full distributions. SpinCastML is an open source, distribution aware, chemically informed machine learning and Inverse Monte Carlo (IMC) software for inverse electrospinning design. Built on a rigorously curated dataset of 68,480 fiber diameters from 1,778 datasets across 16 polymers, SpinCastML integrates three structured sampling methods, a suite of 11 high-performance learners, and chemistry aware constraints to predict not only mean diameter but the entire distribution. Cubist model with a polymer balanced Sobol D optimal sampling provides the highest global performance (R2 > 0.92). IMC accurately captures the fiber distributions, achieving R2 > 0.90 and <1% error between predicted and experimental success rates. The IMC engine supports both retrospective analysis and forward-looking inverse design, generating physically and chemically feasible polymer solvent parameter combinations with quantified success probabilities for user-defined targets. SpinCastML reframes electrospinning from trial and error to a reproducible, data driven design process. As an open source executable, it enables laboratories to analyze their own datasets and co create an expanding community software. SpinCastML reduces experimental waste, accelerates discovery, and democratizes access to advanced modeling, establishing distribution aware inverse design as a new standard for sustainable nanofiber manufacturing across biomedical, filtration, and energy applications.

电纺技术逆向设计机器学习纳米纤维

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