An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties

• المؤلفون الرئيسيون: Ren, Zekun, Tian, Isaac Parker Siyu, Noh, Juhwan, Oviedo, Felipe, Xing, Guangzong, Li, Jiali, Liang, Qiaohao, Zhu, Ruiming, Aberle, Armin G., Sun, Shijing, Wang, Xiaonan, Liu, Yi, Li, Qianxiao, Jayavelu, Senthilnath, Hippalgaonkar, Kedar, Jung, Yousung, Buonassisi, Tonio
• مؤلفون آخرون: School of Materials Science and Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2023
• الموضوعات: Engineering::Materials; Auto Encoders; General Inverse Design
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/164192
• المؤسسة: Nanyang Technological University

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...