DiffSyn: a generative diffusion approach to materials synthesis planning.
basic_science · Level V
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- Record sourced from PubMed, PMID 41629624.
- Also identified by DOI 10.1038/s43588-025-00949-9.
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Abstract
The synthesis of crystalline materials, such as zeolites, remains a notable challenge owing to a high-dimensional synthesis space, intricate structure-synthesis relationships and time-consuming experiments. Here, considering the 'one-to-many' relationship between structure and synthesis, we propose DiffSyn, a generative diffusion model trained on over 23,000 synthesis recipes that span 50 years of literature. DiffSyn generates probable synthesis routes conditioned on a desired zeolite structure and an organic template. DiffSyn achieves state-of-the-art performance by capturing the multi-modal nature of structure-synthesis relationships. We apply DiffSyn to differentiate among competing phases and generate optimal synthesis routes. As a proof of concept, we synthesize a UFI material using DiffSyn-generated synthesis routes. These routes, rationalized by density functional theory binding energies, resulted in the successful synthesis of a UFI material with a high Si/Al<sub>ICP</sub> of 19.0, which is expected to improve thermal stability.