MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffs with Pixel Masking
Zhixiang Cheng, Hongxin Xiang, Pengsen Ma, Li Zeng, Xin Jin, Xixi Yang, Jianxin Lin, Xinxin Feng, Bosheng Song, Xinxin Feng, Changhui Deng, Xiangxiang Zeng
MaskMol improves molecular image representation for activity cliff detection and compound potency prediction, outperforming existing methods across 20 targets.
BMC Biology · Sep 24, 2025Peer-reviewedBioinformatics