DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery (2505.13940v1)

Abstract: In the field of AI4Science, large-scale LLMs show great potential to parse complex scientific semantics, integrate cross-disciplinary knowledge, and assist critical task research. However, in the field of drug discovery, despite the optimization through professional data pre-training, context window expansion, and internet search, the existing LLMs are still facing challenges such as massive multi-modal and heterogeneous data processing, domain knowledge dynamic updating delay, and insufficient confidence in predicting the results of complex computational tasks. To address these challenges, we propose the DrugPilot, an LLM-based agent with parameterized reasoning for drug discovery. DrugPilot addresses key limitations of traditional end-to-end LLM prediction approaches through its parametric inference architecture. This agent system supports major phases of the drug discovery pipeline, facilitating automated planning and execution of multi-stage research tasks. To address the critical challenge of multi-modal drug data analysis (incorporating both public datasets and user-submitted data), we developed an interactive parameterized memory pool. This innovative component standardizes real-world drug data into parametric representations, simultaneously enabling efficient knowledge retrieval in multi-turn dialogue while mitigating the information loss inherent in text-based data transmission. Additionally, we created a drug instruct dataset across 8 essential drug discovery tasks for model fine-tuning and evaluation. Based on the Berkeley function calling evaluation framework, DrugPilot demonstrated the most advanced tool calling capabilities on our drug discovery tool instruction dataset, outperforming existing agents (e.g., ReAct, LoT). Specifically, it achieves task completion rates of 98.0%, 93.5%, and 64.0% on simple, multiple, and multi-turn tasks, respectively.