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微软发布 MatterGen: 利用 Diffusion Model 实现材料设计

“MatterGen 是一种在材料的三维几何上运行的扩散模型，在 MP 和 Alex 数据库中训练了 60 万种稳定材料。图 3 中， MatterGen 可以持续生成更多新颖候选材料。相比之下，基线早就耗尽候选而停滞。

与 ImgGen 类似，扩散模型通过调整随机结构的位置、元素和周期性晶格来生成建议的结构。并且可以微调以在不同设计要求下生成材料，如特定化学、晶体对称性或偏好供应链安全元素。

通过与中科院 SIAT 团队合作合成了一种新型材料 TaCr2O6，其结构由 MatterGen 在设定弹性模量为 200 GPa 下生成，实验测得为 169 GPa，相对误差低于 20%，从实验角度来看非常接近。”

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Create: 2025-03-12
Last Update: 2025-05-08 20:20:49

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