Artificial-intelligence-driven Innovations in Mechanistic Computational Modeling and Digital Twins for Biomedical
1Department of Biochemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, United States.
Journal of Molecular Biology
|May 2, 2025
Summary
Integrating artificial intelligence (AI) with mechanistic modeling enhances the study of complex biological systems. This synergy improves biological discoveries, drug development, and personalized medicine through advanced computational models.
Area of Science:
- Computational Biology
- Biomedical Informatics
- Systems Biology
Background:
- Complex biological systems present challenges in understanding due to high dimensionality and nonlinearity.
- Mechanistic modeling offers interpretability but struggles with scalability and parameter estimation.
- Artificial intelligence (AI) excels at integrating multi-omics data for predictions but lacks interpretability.
Purpose of the Study:
- To review recent advancements in integrating AI and mechanistic modeling for biomedical applications.
- To address the limitations of individual AI and mechanistic modeling approaches.
- To highlight the potential of integrated models for scientific discovery.
Main Methods:
- Review of recent literature on AI and mechanistic modeling integration.
- Focus on advancements in computational models and AI algorithms.
- Exploration of applications in biology, pharmacology, drug discovery, and disease modeling.
Main Results:
- AI aids mechanistic modeling by enabling new discoveries and providing insights into AI predictions.
- Integration facilitates the modeling of complex systems and estimation of experimental parameters.
- Surrogate models are developed to reduce computational costs associated with mechanistic simulations.
Conclusions:
- The integration of AI and mechanistic models is crucial for advancing biological discoveries and understanding disease mechanisms.
- This synergy supports drug development and personalized medicine.
- Advanced biomedical models, including medical digital twins and virtual patients, benefit from this integration.


