Yutong Guo

Robust Multi-Objective Reinforcement Learning Improves Joint Predicted-Potency and Drug-Likeness Yield in EGFR Molecule Generation

Optimizing a molecular generator against a single activity-model estimate can reward structures for which that estimate is unreliable. We extended our published ChemBERTa–reinforcement-learning (RL) workflow for human epidermal growth factor receptor (EGFR) with scaffold-separated activity modeling, empirically calibra...