3 papers
cs.LG2026
Multi-level Self-supervised Pretraining on Compositional Hierarchical Graph for Molecular Property Prediction
Xiayu Liu, Zhengyi Lu, Hou-biao Li
Self-supervised pretraining on molecular graphs has emerged as a promising approach for molecular property prediction, yet most existing methods operate at a single structural gran…
cs.LG2026
Local-Global Multimodal Contrastive Learning for Molecular Property Prediction
Xiayu Liu, Zhengyi Lu, Yunhong Liao +2
Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-glob…
cs.LG2025
Multi-Level Fusion Graph Neural Network for Molecule Property Prediction
XiaYu Liu, Chao Fan, Yang Liu +1
Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously captu…