{"ID":2868165,"CreatedAt":"2026-06-01T04:54:23.091178241Z","UpdatedAt":"2026-06-01T04:54:23.091178241Z","DeletedAt":null,"paper_url":"https://arxiv.org/abs/2509.17094","arxiv_id":"2509.17094","title":"DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning","abstract":"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.","short_abstract":"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 diff...","url_abs":"https://arxiv.org/abs/2509.17094","url_pdf":"https://arxiv.org/pdf/2509.17094v2","authors":"[\"Elton Pan\",\"Soonhyoung Kwon\",\"Sulin Liu\",\"Mingrou Xie\",\"Alexander J. Hoffman\",\"Yifei Duan\",\"Thorben Prein\",\"Killian Sheriff\",\"Yuriy Roman-Leshkov\",\"Manuel Moliner\",\"Rafael Gomez-Bombarelli\",\"Elsa Olivetti\"]","published":"2025-09-21T14:19:47Z","proceeding":"cond-mat.mtrl-sci","tasks":"[\"cond-mat.mtrl-sci\",\"cs.AI\",\"cs.LG\"]","methods":"[\"Diffusion Model\",\"Generative Adversarial Network\"]","has_code":false}