C.A. Micchelli, W.L. Miranker
Journal of the ACM
Pharmacometric models are pivotal across drug discovery and development, playing a decisive role in determining the progression of candidate molecules. However, the derivation of mathematical equations governing the system is a labor-intensive trial-and-error process, often constrained by tight timelines. In this study, we introduce PKINNs, a novel purely data-driven pharmacokinetic-informed neural network model. PKINNs efficiently discovers and models intrinsic multi-compartment-based pharmacometric structures, reliably forecasting their derivatives. The resulting models are both interpretable and explainable through Symbolic Regression methods. Our computational framework demonstrates the potential for closed-form model discovery in pharmacometric applications, addressing the labor-intensive nature of traditional model derivation. With the increasing availability of large datasets, this framework holds the potential to significantly enhance model-informed drug discovery.
C.A. Micchelli, W.L. Miranker
Journal of the ACM
Saurabh Paul, Christos Boutsidis, et al.
JMLR
Joxan Jaffar
Journal of the ACM
Cristina Cornelio, Judy Goldsmith, et al.
JAIR