[Oral Presentation]COFNet: a deep learning model to predict the specific surface area of covalent-organic frameworks using structural images and statistic features
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[Oral Presentation]COFNet: a deep learning model to predict the specific surface area of covalent-organic frameworks using structural images and statistic features

COFNet: a deep learning model to predict the specific surface area of covalent-organic frameworks using structural images and statistic features
ID:82 Submission ID:319 View Protection:ATTENDEE Updated Time:2024-05-16 20:10:57 Hits:350 Oral Presentation

Start Time:2024-05-30 16:55 (Asia/Shanghai)

Duration:15min

Session:[S6] Clean Processing, Conversion and Utilization of Energy Resources » [S6-1] Afternoon of May 30th

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Abstract
  Specific surface area is an important parameter to evaluate the capture capacity of covalent-organic frameworks (COFs). Its prediction is critical to theoretical design of new COFs; however, existing computational codes can only provide a rough estimation. Herein, we propose to predict the Brunauer-Emmett-Teller (BET) specific surface areas for COFs using a newly developed deep learning model (COFNet). This model integrates deep learning algorithms with attention mechanism, and innovatively accepts structural images of COFs and the statistical features computed from these images as model inputs. In this study, both model feature extraction and statistical feature computation are simply completed using images only, avoiding additional complex theoretical calculations. This greatly facilitates the prediction of BET specific surface areas. Results show that the proposed COFNet can satisfactorily predict specific surface area of COFs with a Pearson correlation coefficient (R) of 0.812. It significantly outperforms the publicly available Zeo++ software (which achieves R of 0.377). The developed COFNet model is a promising tool to efficiently predict experimental BET specific surface areas of COFs.
Keywords
Convolutional neural network,BET specific surface area,COFs,Image-based prediction
Speaker
Wang Teng
China University of Mining and Technology

Submission Author
腾 王 中国矿业大学化工学院
和胜 俞 中国矿业大学化工学院
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