具有定向特性的无机晶体的一般反向设计 (An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties)

Zekun Ren,Siyu Isaac Parker Tian,Juhwan Noh,Felipe Oviedo,Guangzong Xing,Jiali Li,Qiaohao Liang,Ruiming Zhu,Armin G. Aberle,Shijing Sun,Xiaonan Wang,Yi Liu,Qianxiao Li,Senthilnath Jayavelu,Kedar Hippalgaonkar,Yousung Jung,Tonio Buonassisi

Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties. However, state-of-the-art generative models tend to be limited to a specific composition or crystal structure. Herein, we present a framework capable of general inverse design (not limited to a given set of elements or crystal structures), featuring a generalized invertible representation that encodes crystals in both real and reciprocal space, and a property-structured latent space from a variational autoencoder (VAE). In three design cases, the framework generates 142 new crystals with user-defined formation energies, bandgap, thermoelectric (TE) power factor, and combinations thereof. These generated crystals, absent in the training database, are validated by first-principles calculations. The success rates (number of first-principles-validated target-satisfying crystals/number of designed crystals) ranges between 7.1% and 38.9%. These results represent a significant step toward property-driven general inverse design using generative models, although practical challenges remain when coupled with experimental synthesis.

翻译：实现一般反向设计可以大大加速发现具有用户定义特性的新材料。然而, 最先进的基因模型往往局限于特定的成分或晶体结构。我们在此提出了一个能够进行一般反向设计( 不限于某一组元素或晶体结构)的框架, 其特点是一种普遍的不可忘怀的表达方式, 将真实空间和对等空间中的晶体编码成, 以及从变异自动电解码( VAE) 产生的地产结构潜伏空间。在三个设计案例中, 框架产生142个新的晶体, 其使用用户定义的形成能量、带宽、热电( TE) 动力系数及其组合。这些在培训数据库中不存在的晶体, 由第一原则计算法加以验证。成功率( 第一原则- 有效目标- 满足晶体数/ 设计晶体数) 介于7.1% 和 38.9% 之间。这些结果表明, 在使用基因化模型进行地产驱动的一般反向地貌设计迈出了重要一步, 尽管在与实验合成同时仍然存在实际挑战。