2 papers
cs.LG2026
LLM-Guided Dynamic Action Spaces for Synthesizable Molecular Optimization
Tao Li, Kaiyuan Hou, Tuan Vinh +4
Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic pathways. Existing synthesis-aware met…
cs.LG2025
Peeling Context from Cause for Molecular Property Prediction
Tao Li, Kaiyuan Hou, Tuan Vinh +2
Deep models are used for molecular property prediction, yet they are often difficult to interpret and may rely on spurious context rather than causal structure, which reduces relia…