PharmAgent: Constraint-Aware Search with Frozen Language Models for Molecular Optimization

Excerpt

arXiv:2610.05431v1 Announce Type: new Abstract: Molecular optimization must improve target activity and satisfy developability constraints within limited evaluation budgets. Classical methods require tailored rules or training to incorporate chemical instructions and property feedback. Frozen language models can condition edits on this information, but need explicit constraint control and relevant experience. We therefore present PharmAgent, a constraint-aware molecular search method driven by a