Xuanning Hu

Steering Large Language Models through the DMTA Cycle: Structure-Based Drug Design via Knowledge-Driven Bi-Level Thompson Sampling

Structure-based drug design (SBDD) can be effectively realized through an iterative refinement via the Design-Make-Test-Analyze (DMTA) cycle, which is a common workflow used by human experts. However, most LLMs function as one-shot generators that lack feedback mechanisms, leaving the DMTA loop disc…