#machine learning
Jun 2025
Q‐GEM: Quantum Chemistry Knowledge Fusion Geometry‐Enhanced Molecular Representation for Property Prediction
The Q‐GEM comprises a GNN embedded with the molecular electronic and complete 3D geometrical structural information as well as several well‐designed multiscale SSL tasks, achieving superior absolute molecular conformation prediction and conformational discrimination.
Zhijiang Yang, Liangliang Wang, Tengxin Huang et al.
· Advancement of science · 6 citations