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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…
cs.LG2025
Iterative Foundation Model Fine-Tuning on Multiple Rewards
Pouya M. Ghari, Simone Sciabola, Ye Wang
Fine-tuning foundation models has emerged as a powerful approach for generating objects with specific desired properties. Reinforcement learning (RL) provides an effective framewor…