MIFS: An adaptive multipath information fused self-supervised framework for drug discovery

Xu Gong, Qun Liu, Rui Han, Yike Guo, Guoyin Wang

Abstract: Highlights•We propose a novel self-supervised framework to aid drug design.•We design a molecular encoder Mol-EN to capture multipath information propagation.•We develop an adaptive pre-training strategy to pre-train Mol-EN on unlabeled data.•Extensive experiments are conducted on 14 drug design datasets.