MolUNet++: Adaptive-grained Explicit Substructure and Interaction Aware Molecular Representation Learning
Fanding Xu, Zhiwei Yang, Sirui Wu, Wu Su, Lizhuo Wang, Deyu Meng, Jiangang Long
MolUNet++ improves molecular representation learning by explicitly analyzing substructures and interactions, outperforming traditional GNN models in prediction tasks and offering interpretable insights.
Acta Physico-Chimica Sinica · Nov 4, 2025Peer-reviewedBioinformatics