Pharmacometrics in the Age of Large Language Models: A Vision of the Future

Background: Large Language Models (LLMs) have driven significant advances in artificial intelligence (AI), with transformative applications across numerous scientific fields, including biomedical research and drug development. However, despite growing interest in adjacent domains, their adoption in pharmacometrics, a discipline central to model-informed drug development (MIDD), remains limited. This study aims to systematically explore the potential role of LLMs across the pharmacometrics workflow, from data processing to model development and reporting. Methods: We conducted a comprehensive literature review to identify documented applications of LLMs in pharmacometrics. We also analyzed relevant use cases from related scientific domains and structured these insights into a conceptual framework outlining potential pharmacometrics tasks that could benefit from LLMs. Results: Our analysis revealed that studies reporting LLMs in pharmacometrics are few and mainly limited to code generation in general-purpose programming languages. Nonetheless, broader applications are theoretically plausible and technically feasible, including information retrieval and synthesis, data collection and formatting, model coding, PK/PD model development, support to PBPK and QSP modeling, report writing and pharmacometrics education. We also discussed visionary applications such as LLM-enabled predictive modeling and digital twins. However, challenges such as hallucinations, lack of reproducibility, and the underrepresentation of pharmacometrics data in training corpora limit the actual applicability. Conclusions: LLMs are unlikely to replace mechanistic pharmacometrics models but hold great potential as assistive tools. Realizing this potential will require domain-specific fine-tuning, retrieval-augmented strategies, and rigorous validation. A hybrid future, integrating human expertise, traditional modeling, and AI, could define the next frontier for innovation in MIDD.