arXiv:2603.16959cond-mat.mtrl-scics.AI2026-03

用智能框架加速二维树枝状材料合成,60次实验搞定复杂工艺优化

Data-knowledge dual-driven intelligent framework for full-chain, experiment-efficient synthesis of 2D dendrites

  • 结合主动学习与机器学习,仅用60次实验完成工艺快速优化
  • 9次补充实验即建立5参数与分形维数的非线性关系,实现定制化合成
  • 融合多尺度表征与领域知识,可解析复杂合成机制,适合材料研发者

以化学气相沉积法生长二维树枝状材料为例,该过程参数密集、数据稀缺且反应机制复杂。本文构建了全流程智能支持框架,涵盖快速工艺优化、精准定制合成和机制深度解析。首先,将主动学习融入实验流程,在4轮迭代中仅通过60次实验(不足可能组合的1.3%)即确定高分支、电催化活性强的ReSe2树枝状物的最佳制备方案。其次,提出预测精度引导的数据增强策略,结合树基机器学习算法,仅用9次新增实验即揭示5个工艺参数与ReSe2树枝状物分形维数(DF)间的非线性关系,实现用户自定义DF的可控合成。最后,融合跨尺度表征、可解释机器学习模型及热力学与动力学领域知识,构建数据-知识双驱动机制模型,阐明多个工艺参数对产物形貌的协同作用。本工作展示了机器学习在材料合成中的巨大潜力,方法具有广泛适用性。

原文摘要 · Abstract (English)

Exemplified by the chemical vapor deposition growth of two-dimensional dendrites, which has potential applications in catalysis and presents a parameter-intensive, data-scarce and reaction process-complex model problem, we devise a machine intelligence-empowered framework for the full chain support of material synthesis, encompassing rapid process optimization, accurate customized synthesis, and comprehensive mechanism deciphering.First, active learning is integrated into the experimental workflow, identifying an optimal recipe for the growth of highly-branched, electrocatalytically-active ReSe2 dendrites through 60 experiments (4 iterations), which account for less than 1.3% of the numerous possible parameter combinations.Then, a prediction accuracy-guided data augmentation strategy is developed combined with a tree-based machine learning (ML) algorithm, unveiling a non-linear correlation between 5 process variables and fractal dimension (DF) of ReSe2 dendrites with only 9 experiment additions, which guides the synthesis of various user-defined DF. Finally, we construct a data-knowledge dual-driven mechanism model by integration of cross-scale characterizations, interpretable ML models, and domain knowledge in thermodynamics and kinetics, unraveling synergistic contributions of multiple process parameters to the product morphology. This work demonstrates the ML potential to transform the research paradigm and is adaptable to broader material synthesis.

材料合成机器学习主动学习结构调控

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