ReMedI: Inference-Time Refinement and Self-Distillation for Controllable Molecular Optimization
In drug development, lead optimization must improve competing properties, such as increasing permeability and reducing toxicity, while limiting scaffold changes that could compromise the lead's potency. RL-based post-training, such as C-MORAL, addresses this problem by fine-tuning molecular language models to directly...
Jia-Yi Zhang, Shivanshu Shekhar, Allison McLevige et al.
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