In the field of pharmacokinetics and pharmacodynamics (PKPD) modeling, which plays a pivotal role in the drug development process, traditional models frequently encounter difficulties in fully encapsulating the complexities of drug absorption, distribution, and their impact on targets. Although multi-compartment models are frequently utilized to elucidate intricate drug dynamics, they can also be overly complex. To generalize modeling while maintaining simplicity, we propose an innovative approach that enhances PK and integrated PK-PD modeling by incorporating fractional calculus or time-varying parameter(s), combined with constant or piecewise constant parameters. These approaches effectively model anomalous diffusion, thereby capturing drug trapping and escape rates in heterogeneous tissues, which is a prevalent phenomenon in drug dynamics. Furthermore, this method provides insight into the dynamics of drug in cancer in multi-dose administrations. Our methodology employs a Physics-Informed Neural Network (PINN) and fractional Physics-Informed Neural Networks (fPINNs), integrating ordinary differential equations (ODEs) with integer/fractional derivative order from compartmental modeling with neural networks. This integration optimizes parameter estimation for variables that are time-variant, constant, piecewise constant, or related to the fractional derivative order. The results demonstrate that this methodology offers a robust framework that not only markedly enhances the model's depiction of drug absorption rates and distributed delayed responses but also unlocks different drug-effect dynamics, providing new insights into absorption rates, anomalous diffusion, drug resistance, peristance and pharmacokinetic tolerance, all within a system of just two (fractional) ODEs with explainable results.

We analyze its properties and show its potential for exploring graph structures. We prove that under proper absorption rates, a random walk starting from a set S of low conductance will be mostly absorbed in S. Moreover, the absorption probabilities vary slowly inside S, while dropping sharply outside, thus implementing the desirable cluster assumption for graph-based learning. Remarkably, the partially absorbing process unifies many popular models arising in a variety of contexts, provides new insights into them, and makes it possible for transferring findings from one paradigm to another. Simulation results demonstrate its promising applications in retrieval and classification.

Traditional models of glucose-insulin dynamics rely on heuristic parameterizations chosen to fit observations within a laboratory setting. However, these models cannot describe glucose dynamics in daily life. One source of failure is in their descriptions of glucose absorption rates after meal events. A meal's macronutritional content has nuanced effects on the absorption profile, which is difficult to model mechanistically. In this paper, we propose to learn the effects of macronutrition content from glucose-insulin data and meal covariates. Given macronutrition information and meal times, we use a neural network to predict an individual's glucose absorption rate. We use this neural rate function as the control function in a differential equation of glucose dynamics, enabling end-to-end training. On simulated data, our approach is able to closely approximate true absorption rates, resulting in better forecast than heuristic parameterizations, despite only observing glucose, insulin, and macronutritional information. Our work readily generalizes to meal events with higher-dimensional covariates, such as images, setting the stage for glucose dynamics models that are personalized to each individual's daily life.

We propose a novel stochastic process that is with probability $\alpha_i$ being absorbed at current state $i$, and with probability $1-\alpha_i$ follows a random edge out of it. We analyze its properties and show its potential for exploring graph structures. We prove that under proper absorption rates, a random walk starting from a set $\mathcal{S}$ of low conductance will be mostly absorbed in $\mathcal{S}$. Moreover, the absorption probabilities vary slowly inside $\mathcal{S}$, while dropping sharply outside $\mathcal{S}$, thus implementing the desirable cluster assumption for graph-based learning. Remarkably, the partially absorbing process unifies many popular models arising in a variety of contexts, provides new insights into them, and makes it possible for transferring findings from one paradigm to another. Simulation results demonstrate its promising applications in graph-based learning.