MaskMol: knowledge-guided molecular image pre-training framework for activity cliffs with pixel masking

Abstract Background Activity cliffs, which refer to pairs of molecules that are structurally similar but show significant differences in their potency, can lead to model representation collapse and make the model challenging to distinguish them. Results Our research indicates that as molecular simil...

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Bibliographic Details

Published in:	BMC Biology
Main Authors:	Zhixiang Cheng, Hongxin Xiang, Pengsen Ma, Li Zeng, Xin Jin, Xixi Yang, Jianxin Lin, Xinxin Feng, Yang Deng, Changhui Deng, Bosheng Song, Xiangxiang Zeng
Format:	Article
Language:	English
Published:	BMC 2025-09-01
Subjects:	Drug discovery Deep learning Activity cliff estimation Knowledge-guided pre-training Explainable artificial intelligence
Online Access:	https://doi.org/10.1186/s12915-025-02389-3