COFAP: A Universal Framework for COFs Adsorption Prediction through Designed Multi-Modal Extraction and Cross-Modal Synergy
Zihan Li, Mingyang Wan, Mingyu Gao, Xishi Tai, Zhongshan Chen, Xiangke Wang, Feifan Zhang · Nov 3, 2025 · Citations: 0
How to use this page
Low trustUse this as background context only. Do not make protocol decisions from this page alone.
Best use
Background context only
What to verify
Validate the evaluation procedure and quality controls in the full paper before operational use.
Evidence quality
Low
Derived from extracted protocol signals and abstract evidence.
Abstract
Covalent organic frameworks (COFs) are promising adsorbents for gas adsorption and separation, while identifying the optimal structures among their vast design space requires efficient high-throughput screening. Conventional machine-learning predictors rely heavily on specific gas-related features. However, these features are time-consuming and limit scalability, leading to inefficiency and labor-intensive processes. Herein, a universal COFs adsorption prediction framework (COFAP) is proposed, which can extract multi-modal structural and chemical features through deep learning, and fuse these complementary features via cross-modal attention mechanism. Without relying on explicit gas-specific thermodynamic descriptors, COFAP achieves state-of-the-art prediction performance on the hypoCOFs dataset under the conditions investigated in this study, outperforming existing approaches. Based on COFAP, we also found that high-performing COFs for gas separation concentrate within a narrow range of pore size and surface area. A weight-adjustable prioritization scheme is also developed to enable flexible, application-specific ranking of candidate COFs for researchers. Superior efficiency and accuracy render COFAP directly deployable in crystalline porous materials.