[口頭報告]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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[口頭報告]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
編號:82 稿件編號:319 訪問權限:僅限參會人 更新:2024-05-16 20:10:57 瀏覽:2110次 口頭報告

報告開始:2024年05月30日 16:55 (Asia/Shanghai)

報告時間:15min

所在會議:[S6] Clean Processing, Conversion and Utilization of Energy Resources ? [S6-1] Afternoon of May 30th

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摘要
  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.
關鍵字
Convolutional neural network,BET specific surface area,COFs,Image-based prediction
報告人
Wang Teng
China University of Mining and Technology

稿件作者
騰 王 中國礦業大學化工學院
和勝 俞 中國礦業大學化工學院
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