Hierarchical Structure-Property Alignment for Data-Efficient Molecular Generation and Editing

arXiv — cs.LGWednesday, November 12, 2025 at 5:00:00 AM
The introduction of HSPAG marks a significant advancement in AI-driven drug discovery, particularly in the realm of molecular generation and editing. This framework addresses two major challenges: the difficulty in capturing complex relationships between molecular structures and their properties, and the limitations posed by narrow coverage and incomplete annotations of molecular properties. By employing hierarchical structure-property alignment, HSPAG learns these relationships at multiple levels—atom, substructure, and whole molecule—thereby enhancing the controllability of molecular generation. The model's innovative approach includes selecting representative samples through scaffold clustering and utilizing an auxiliary variational auto-encoder to identify hard samples, which collectively reduce the amount of pre-training data required. Furthermore, the incorporation of property relevance-aware masking and diversified perturbation strategies improves the quality of generated molecu…
— via World Pulse Now AI Editorial System

Was this article worth reading? Share it