Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials
oleh: Yuanyuan Jiang, Zongwei Yang, Jiali Guo, Hongzhen Li, Yijing Liu, Yanzhi Guo, Menglong Li, Xuemei Pu
| Format: | Article |
|---|---|
| Diterbitkan: | Nature Portfolio 2021-10-01 |
Deskripsi
Experimental determination of new cocrystals remains challenging due to the need of a systematic screening with a large range of coformers. Here the authors develop a flexible deep learning framework based on graph neural network demonstrated to quickly predict the formation of co-crystals.