Physics-Informed Neural Networks (PINNs) leverage machine learning with differential equations to solve direct and inverse problems, ensuring predictions follow physical laws. Physiologically based pharmacokinetic (PBPK) modeling advances beyond classical compartmental approaches by using a mechanistic, physiology focused framework. A PBPK model is based on a system of ODEs, with each equation representing the mass balance of a drug in a compartment, such as an organ or tissue. These ODEs include parameters that reflect physiological, biochemical, and drug-specific characteristics to simulate how the drug moves through the body. In this paper, we introduce PBPK-iPINN, a method to estimate drug-specific or patient-specific parameters and drug concentration profiles in PBPK brain compartment models using inverse PINNs. We demonstrate that, for the inverse problem to converge to the correct solution, the loss function components (data loss, initial conditions loss, and residual loss) must be appropriately weighted, and parameters (including number of layers, number of neurons, activation functions, learning rate, optimizer, and collocation points) must be carefully tuned. The performance of the PBPK-iPINN approach is then compared with established traditional numerical and statistical methods.

Lithium ion batteries are widely used in many applications. Battery management systems control their optimal use and charging and predict when the battery will cease to deliver the required output on a planned duty or driving cycle. Such systems use a simulation of a mathematical model of battery performance. These models can be electrochemical or data-driven. Electrochemical models for batteries running at high currents are mathematically and computationally complex. In this work, we show that a well-regarded electrochemical model, the Pseudo Two Dimensional (P2D) model, can be replaced by a computationally efficient Convolutional Neural Network (CNN) surrogate model fit to accurately simulated data from a class of random driving cycles. We demonstrate that a CNN is an ideal choice for accurately capturing Lithium ion concentration profiles. Additionally, we show how the neural network model can be adjusted to correspond to battery changes in State of Health (SOH).

With the growing concern for air quality and its impact on human health, interest in environmental gas monitoring has increased. However, chemi-resistive gas sensing devices are plagued by issues of sensor reproducibility during manufacturing. This study proposes a novel approach for detecting sensor-to-sensor variations in sensing devices using the explainable AI (XAI) method of SHapley Additive exPlanations (SHAP). This is achieved by identifying sensors that contribute the most to environmental gas concentration estimation via machine learning, and measuring the similarity of feature rankings between sensors to flag deviations or outliers. The methodology is tested using artificial and realistic Ozone concentration profiles to train a Gated Recurrent Unit (GRU) model. Two applications were explored in the study: the detection of wrong behaviors of sensors in the train dataset, and the detection of deviations in the test dataset. By training the GRU with the pruned train dataset, we could reduce computational costs while improving the model performance. Overall, the results show that our approach improves the understanding of sensor behavior, successfully detects sensor deviations down to 5-10% from the normal behavior, and leads to more efficient model preparation and calibration. Our method provides a novel solution for identifying deviating sensors, linking inconsistencies in hardware to sensor-to-sensor variations in the manufacturing process on an AI model-level.

Modeling the ion concentration profile in nanochannel plays an important role in understanding the electrical double layer and electroosmotic flow. Due to the non-negligible surface interaction and the effect of discrete solvent molecules, molecular dynamics (MD) simulation is often used as an essential tool to study the behavior of ions under nanoconfinement. Despite the accuracy of MD simulation in modeling nanoconfinement systems, it is computationally expensive. In this work, we propose neural network to predict ion concentration profiles in nanochannels with different configurations, including channel widths, ion molarity, and ion types. By modeling the ion concentration profile as a probability distribution, our neural network can serve as a much faster surrogate model for MD simulation with high accuracy. We further demonstrate the superior prediction accuracy of neural network over XGBoost. Lastly, we demonstrated that neural network is flexible in predicting ion concentration profiles with different bin sizes. Overall, our deep learning model is a fast, flexible, and accurate surrogate model to predict ion concentration profiles in nanoconfinement.

New manufacturing techniques such as 3D printing have recently enabled the creation of previously infeasible chemical reactor designs. Optimizing the geometry of the next generation of chemical reactors is important to understand the underlying physics and to ensure reactor feasibility in the real world. This optimization problem is computationally expensive, nonlinear, and derivative-free making it challenging to solve. In this work, we apply deep Gaussian processes (DGPs) to model multi-fidelity coiled-tube reactor simulations in a Bayesian optimization setting. By applying a multi-fidelity Bayesian optimization method, the search space of reactor geometries is explored through an amalgam of different fidelity simulations which are chosen based on prediction uncertainty and simulation cost, maximizing the use of computational budget. The use of DGPs provides an end-to-end model for five discrete mesh fidelities, enabling less computational effort to gain good solutions during optimization. The accuracy of simulations for these five fidelities is determined against experimental data obtained from a 3D printed reactor configuration, providing insights into appropriate hyper-parameters. We hope this work provides interesting insight into the practical use of DGP-based multi-fidelity Bayesian optimization for engineering discovery.

There are different problems for resolution of complex LC-MS or GC-MS data, such as the existence of embedded chromatographic peaks, continuum background and overlapping in mass channels for different components. These problems cause rotational ambiguity in recovered profiles calculated using multivariate curve resolution (MCR) methods. Since mass spectra are sparse in nature, sparsity has been proposed recently as a constraint in MCR methods for analyzing LC-MS data. There are different ways for implementation of the sparsity constraint, and majority of methods rely on imposing a penalty based on the L0-, L1- and L2-norms of recovered mass spectra. Ridge regression and least absolute shrinkage and selection operator (Lasso) can be used for implementation of L2- and L1-norm penalties in MCR, respectively. The main question is which Lx-norm penalty is more worthwhile for implementation of the sparsity constraint in MCR methods. In order to address this question, two and three component LC-MS data were simulated and used for the case study in this work. The areas of feasible solutions (AFS) were calculated using the grid search strategy. Calculating Lx-norms values in AFS for x between zero and two revealed that the gradient of optimization surface increased from x values equal to two to x values near zero. However, for x equal to zero, the optimization surface was similar to a plateau, which increased the risk of sticking in local minima. Generally, results in this work, recommend the use of L1-norm penalty methods like Lasso for implementation of sparsity constraint in MCR-ALS algorithm for finding more sparse solutions and reducing the extent of rotational ambiguity.