Conference
Jul 2026
GDGraph: Geometry-Enhanced Dual-View Graph for Molecular Representation Learning
Learning effective molecular representations is crucial for accurate property prediction in AI-aided drug discovery. However, most existing molecular pre-training methods are still primarily based on 2D topological graphs, limiting their ability to exploit 3D geometric information. Moreover, methods that do incorporate...
Yu Liu, Jonathan D. Hirst, Jianfeng Ren et al.
· Annual International Compute... · 0 citations