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. 2023 Jun 30;10:1216765. doi: 10.3389/fmolb.2023.1216765

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Copyright © 2023 Zhang, Du, Yang, Wu, Li, Wang and Wang.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Visualization of molecular representations for benzophenone in SMG-BERT with varying degrees of features. (A) Only 1D information is considered. (B) 1D + 2D information is considered. (C) 1D+ 2D+ 3D geometric information is considered. (D) 1D + 2D + 3D + chemical information is considered. The red squares are the positions of the two benzene rings. (E) Attention maps for (left column, from top to bottom) benzophenone, propranolol, betahistine, ofloxacin, betahistine, hexitol, and amiloride. Greener areas represent higher weight values.