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cs.LG2026
Elite-Weighted Supervised Fine-tuning for Goal-Directed Molecular Optimization
Shiyun Wa, Yifei Wang, Anna G. Green +2
Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implemented with policy-gradient reinf…
cs.LG2026
Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance
Shiyun Wa, Yifei Wang, Simone Sciabola +1
Molecular similarity plays a central role in ligand-based drug discovery, such as virtual screening, analog searching, and goal-directed molecular generation. However, traditional…