The dawn of a new era: can machine learning and large language models reshape QSP modeling?
Open accessAbstract
Quantitative Systems Pharmacology (QSP) has emerged as a cornerstone of modern drug development, providing a robust framework to integrate data from preclinical and clinical studies, enhance decision-making, and optimize therapeutic strategies. By modeling biological systems and drug interactions, QSP enables predictions of outcomes, optimization of dosing regimens, and personalized medicine applications. Recent advancements in artificial intelligence (AI) and machine learning (ML) hold the potential to significantly transform QSP by enabling enhanced data extraction, fostering the development of hybrid mechanistic ML models, and supporting the introduction of surrogate models and digital twins. This manuscript explores the transformative role of AI and ML in reshaping QSP modeling workflows. AI/ML tools now enable automated literature mining, the generation of dynamic models from data, and the creation of hybrid frameworks that blend mechanistic insights with data-driven approaches. Large Language Models (LLMs) further revolutionize the field by transitioning AI/ML from merely a tool to becoming an active partner in QSP modeling. By facilitating interdisciplinary collaboration, lowering barriers to entry, and democratizing QSP workflows, LLMs empower researchers without deep coding expertise to engage in complex modeling tasks. Additionally, the integration of Artificial General Intelligence (AGI) holds the potential to autonomously propose, refine, and validate models, further accelerating innovation across multiscale biological processes. Key challenges remain in integrating AI/ML into QSP workflows, particularly in ensuring rigorous validation pipelines, addressing ethical considerations, and establishing robust regulatory frameworks to address the reliability and reproducibility of AI-assisted models. Moreover, the complexity of multiscale biological integration, effective data management, and fostering interdisciplinary collaboration present ongoing hurdles. Despite these challenges, the potential of AI/ML to enhance hybrid model development, improve model interpretability, and democratize QSP modeling offers an exciting opportunity to revolutionize drug development and therapeutic innovation. This work highlights a pathway toward a transformative era for QSP, leveraging advancements in AI and ML to address these challenges and drive innovation in the field.
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As QSP increasingly integrates with machine learning, the bottleneck of manual parameter extraction becomes more acute.
“As QSP increasingly integrates with machine learning [6, 7, 8, 9, 10], the bottleneck of manual parameter extraction becomes more acute.”
From Structured Schemas for Provenance‐Rich, <scp>LLM</scp> ‐Assisted <scp>QSP</scp> Model Calibration (2026) · cites this paper as [9]
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Goryanin, I., Goryanin, I., & Demin, O. (2025) · Drug Discovery Today · doi:10.1016/j.drudis.2025.104448 · Cited by 21 · see citing works
Structured Schemas for Provenance-Rich, LLM-Assisted QSP Model Calibration
Eliason, J., & Popel, A. S. (2026) · bioRxiv (Cold Spring Harbor Laboratory) · doi:10.64898/2026.03.05.709623
“As QSP increasingly integrates with machine learning 6,7,8,9,10 , the bottleneck of manual parameter extraction becomes more acute.”
Structured Schemas for Provenance‐Rich, <scp>LLM</scp> ‐Assisted <scp>QSP</scp> Model Calibration
Eliason, J., & Popel, A. S. (2026) · CPT: Pharmacometrics & Systems Pharmacology · doi:10.1002/psp4.70306
- Authors
- Androulakis, I. P., Cucurull-Sanchez, L., Kondic, A., Mehta, K., Pichardo, C., Pryor, M., & Renardy, M.
- Affiliations
- Rutgers, The State University of New Jersey (US)
- Bristol-Myers Squibb (United States) (US)
- Kyowa Kirin (United States) (US)
- GlaxoSmithKline (United States) (US)
- Corresponding author
- Androulakis, Ioannis P.
- ORCID
- Venue
- Journal of Pharmacokinetics and Pharmacodynamics
- Published
- 2025-06-16
- Volume
- 52
- Issue
- 4
- Pages
- 36-36
- ISSN
- 1567-567X (ISSN-L)
- 1573-8744
- PMC
- PMC12170689
- OpenAlex
- W4411330311
- Cited by
- 22
- References
- 8
- Citations by year
- 2026: 16 · 2025: 6
- FWCI
- 1.36
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Locations
- Journal of Pharmacokinetics and Pharmacodynamics (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- Funders
- National Institute of General Medical Sciences (R35GM131800)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Health Sciences › Medicine › Health Informatics › Artificial Intelligence in Healthcare and Education
- Physical Sciences › Mathematics › Statistics and Probability › Statistical Methods in Clinical Trials
- Keywords
- quantitative systems pharmacology, large language models, machine learning, artificial general intelligence, surrogate models, digital twin, model validation, model interpretability
- MeSH terms
- Machine Learning, Drug Development, Large Language Models, Artificial Intelligence, Models, Biological, Systems Biology, Data Mining
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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