2 papers
cs.LG2025
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning
Guikun Chen, Xu Zhang, Xiaolin Hu +3
Chemical reaction data is a pivotal asset, driving advances in competitive fields such as pharmaceuticals, materials science, and industrial chemistry. Its proprietary nature rende…
cs.LG2025
Multi-Modal Molecular Representation Learning via Structure Awareness
Rong Yin, Ruyue Liu, Xiaoshuai Hao +4
Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation l…