High-dimensional inverse design enables multiple synthesis routes to prescribed carbon nanotube array descriptors

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ID: 327740
2026
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Abstract
Abstract Prescribed synthesis of carbon nanotube (CNT) arrays remains challenging because multiple processing stages jointly regulate array height (H), density (ρ), and orientational order (HOF), creating a nonlinear and non-unique relationship between structural targets and synthesis conditions. Here, we develop an Multilayer perceptron–Differential dvolution (MLP–DE) inverse design framework that searches for an eight-dimensional process space for multiple separated recipes rather than a single optimum. The framework was established from 200 unique water-assisted CVD recipes and evaluated across three prescribed H–ρ–HOF targets. Of 27 independent validation batches, 26 achieved descriptor matching scores above 95%. Importantly, recipes that reached similar array-level states retained variations in CNT diameters and wall structures, showing that comparable macroscopic outcomes can arise from different nanoscale structural realizations. These results challenge the conventional assumption that a prescribed CNT-array state must be approached through progressive refinement around a single local process window. Instead, the same target state can be accessed from multiple separate regions of process space. This descriptor-level route degeneracy reframes inverse synthesis from locating one optimum to resolving multiple experimentally accessible solutions, providing greater design freedom for the controlled synthesis of complex nanomaterials.
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Authors Lei Zhu, Huajian Li, Yafeng Bai, Shijie Liu, Xiaolong Yi, Yuhan Jiang, Shiming Yu, Jianglan Shui, Zhenhai Xia, Liming Dai, Ming Xu
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Journal national science review
Year 2026
DOI
10.1093/nsr/nwag583
URL
https://doi.org/10.1093/nsr/nwag583
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