Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational methods for identifying such materials are resource-intensive and not easily scalable. Recently, universal interatomic potential models have been developed using equivariant graph neural networks. These models are trained on extensive datasets of first-principles force and energy calculations. One can achieve significant computational advantages by leveraging them as the foundation for traditional methods of assessing the ionic conductivity, such as molecular dynamics or nudged elastic band techniques. However, the generalization error from model inference on diverse atomic structures arising in such calculations can compromise the reliability of the results. In this work, we propose an approach for the quick and reliable evaluation of ionic conductivity through the analysis of a universal interatomic potential. Our method incorporates a set of heuristic structure descriptors that effectively employ the rich knowledge of the underlying model while requiring minimal generalization capabilities. Using our descriptors, we rank lithium-containing materials in the Materials Project database according to their expected ionic conductivity. Eight out of the ten highest-ranked materials are confirmed to be superionic at room temperature in first-principles calculations. Notably, our method achieves a speed-up factor of approximately 50 compared to molecular dynamics driven by a machine-learning potential, and is at least 3,000 times faster compared to first-principles molecular dynamics.

Electrical impedance tomography (EIT) is a noninvasive medical imaging modality utilizing the current-density/voltage data measured on the surface of the subject. Calder\'on's method is a relatively recent EIT imaging algorithm that is non-iterative, fast, and capable of reconstructing complex-valued electric impedances. However, due to the regularization via low-pass filtering and linearization, the reconstructed images suffer from severe blurring and under-estimation of the exact conductivity values. In this work, we develop an enhanced version of Calder\'on's method, using {deep} convolution neural networks (i.e., U-net) {as an effective targeted post-processing step, and term the resulting method by deep Calder\'{o}n's method.} Specifically, we learn a U-net to postprocess the EIT images generated by Calder\'on's method so as to have better resolutions and more accurate estimates of conductivity values. We simulate chest configurations with which we generate the current-density/voltage boundary measurements and the corresponding reconstructed images by Calder\'on's method. With the paired training data, we learn the deep neural network and evaluate its performance on real tank measurement data. The experimental results indicate that the proposed approach indeed provides a fast and direct (complex-valued) impedance tomography imaging technique, and substantially improves the capability of the standard Calder\'on's method.

Objective: Transcranial direct current stimulation (tDCS) is a non-invasive brain stimulation technique used to generate conduction currents in the head and disrupt brain functions. To rapidly evaluate the tDCS-induced current density in near real-time, this paper proposes a deep learning-based emulator, named DeeptDCS. Methods: The emulator leverages Attention U-net taking the volume conductor models (VCMs) of head tissues as inputs and outputting the three-dimensional current density distribution across the entire head. The electrode configurations are also incorporated into VCMs without increasing the number of input channels; this enables the straightforward incorporation of the non-parametric features of electrodes (e.g., thickness, shape, size, and position) in the training and testing of the proposed emulator. Results: Attention U-net outperforms standard U-net and its other three variants (Residual U-net, Attention Residual U-net, and Multi-scale Residual U-net) in terms of accuracy. The generalization ability of DeeptDCS to non-trained electrode configurations can be greatly enhanced through fine-tuning the model. The computational time required by one emulation via DeeptDCS is a fraction of a second. Conclusion: DeeptDCS is at least two orders of magnitudes faster than a physics-based open-source simulator, while providing satisfactorily accurate results. Significance: The high computational efficiency permits the use of DeeptDCS in applications requiring its repetitive execution, such as uncertainty quantification and optimization studies of tDCS.

The electroencephalography (EEG) source imaging problem is very sensitive to the electrical modelling of the skull of the patient under examination. Unfortunately, the currently available EEG devices and their embedded software do not take this into account; instead, it is common to use a literature-based skull conductivity parameter. In this paper, we propose a statistical method based on the Bayesian approximation error approach to compensate for source imaging errors due to the unknown skull conductivity and, simultaneously, to compute a low-order estimate for the actual skull conductivity value. By using simulated EEG data that corresponds to focal source activity, we demonstrate the potential of the method to reconstruct the underlying focal sources and low-order errors induced by the unknown skull conductivity. Subsequently, the estimated errors are used to approximate the skull conductivity. The results indicate clear improvements in the source localization accuracy and feasible skull conductivity estimates.

--Electromagnetic stimulation of the human brain is a key tool for the neurophysiological characterization and diagnosis of several neurological disorders. Transcranial magnetic stimulation (TMS) is one procedure that is commonly used clinically. However, personalized TMS requires a pipeline for accurate head model generation to provide target-specific stimulation. This process includes intensive segmentation of several head tissues based on magnetic resonance imaging (MRI), which has significant potential for segmentation error, especially for low-contrast tissues. Additionally, a uniform electrical conductivity is assigned to each tissue in the model, which is an unrealistic assumption based on conventional volume conductor modeling. This paper proposes a novel approach to the automatic estimation of electric conductivity in the human head for volume conductor models without anatomical segmentation. A convolutional neural network is designed to estimate personalized electrical conductivity values based on anatomical information obtained from T1-and T2-weighted MRI scans. This approach can avoid the time-consuming process of tissue segmentation and maximize the advantages of position-dependent conductivity assignment based on water content values estimated from MRI intensity values. The computational results of the proposed approach provide similar but smoother electric field results for the brain when compared to conventional approaches. In electromagnetic dosimetry applications, the use of computational models that imitate human anatomy is an essential process [1].