4 papers
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…
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…
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…
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery
Albert Bou, Morgan Thomas, Sebastian Dittert +10
In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. Howeve…