qcGEM: A Graph‐Based Molecular Representation With Quantum Chemistry Awareness
The advancement of artificial intelligence (AI) has reshaped drug discovery. AI-based models typically rely on molecular representations for prediction. However, the absence of physically grounded information in mainstream molecular representations not only limits the model performance in practical applications but als...
Haoyu Wang, Ziyan Zhang, Swee Hong Ng et al.
· Advanced Science · 1 citation