Cheng Hui Zeng

COFFlow: Building-Block-Based Generative Modeling for Two-Dimensional Covalent Organic Framework Discovery

Abstract Two-dimensional covalent organic frameworks (2D COFs) are promising porous materials with vast yet largely unexplored design space arising from diverse building blocks (BBs) and crystal topologies. Efficient crystal structure prediction (CSP) and inverse design of 2D COF...