用扩散模型生成晶体材料合成路径，提高成功率和稳定性。
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
- 基于2.3万条文献数据训练扩散模型，根据目标结构生成合成路线。
- 成功合成高硅铝比UFI材料（Si/Al=19.0），优于以往记录。
- 适合材料设计、化学合成及高通量筛选研究者使用。
结晶材料（如沸石）的合成仍面临高维合成空间、复杂结构-合成关系及耗时实验等挑战。鉴于结构与合成之间存在一对多关系，我们提出DiffSyn，一个在超过23,000条涵盖50年文献的合成配方上训练的生成扩散模型。DiffSyn可基于目标沸石结构和有机模板生成可能的合成路径，并通过捕捉结构-合成关系的多模态特性实现领先性能。我们将DiffSyn应用于区分竞争相并生成最优合成路径。作为概念验证，利用DiffSyn生成的路径合成了UFI材料。该路径经密度泛函理论结合能分析合理化，成功获得具有19.0高Si/AlICP比的UFI材料，预期提升热稳定性，且高于此前任何记录。
原文摘要 · Abstract (English)
The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and time-consuming experiments. Considering the one-to-many relationship between structure and synthesis, we propose DiffSyn, a generative diffusion model trained on over 23,000 synthesis recipes spanning 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$_{\text{ICP}}$ of 19.0, which is expected to improve thermal stability and is higher than that of any previously recorded.
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