Physics-Guided Concentration Inference from Resistance Transients in a Mixed-Phase SnO-SnO$_2$ Carbon Monoxide Sensor with p-n Switching

Machine olfaction for gas unmixing is an underconstrained inverse problem in which gas compositions must be inferred from low-dimensional, delayed, and entangled sensor responses produced by interacting chemical transport, surface adsorption, and sensor transduction. One of the key obstacles is physics closure misspecification, where a neural network is designed to fit sensor traces rather than infer a physically closed olfactory process. In this work, we formulate gas unmixing as a multi-physics-constrained inverse problem governed by Maxwell--Stefan multicomponent transport PDEs, competitive adsorption ODEs, and nonlinear sensor transduction ODEs. Directly solving such a high-dimensional coupled system is computationally expensive and often numerically unstable. To this end, we propose UnMixNet, a physics-closed graph neural solver that embeds this multi-physics forward process into end-to-end gas unmixing. UnMixNet discretizes Maxwell--Stefan cross-diffusion on spatial graphs and formulates the multicomponent flux on each edge. This design enables local, differentiable, and flux-conservative inference for multicomponent cross-diffusion. Evaluations on SmellNet show improved single-odor recognition, seen-mixture unmixing, and unseen-mixture generalization. In addition, an external validation on UCI Dynamic Gas Mixtures shows that the inferred concentration process agrees with ground truth concentration set points under dynamic transitions. Process-consistency diagnostics further show that the proposed model learns transferable dynamic physical fingerprints that better satisfies transport, conservation, adsorption, and readout closure.

Screening oxygen-evolution catalysts on combinatorial libraries requires deciding which candidates receive the remaining measurements. The deciding activity lies beyond each candidate's measured potential window and often above every activity recorded during fitting. We predict it by physics-residual machine learning: the Tafel equation extrapolates the candidate's own measured current and slope, a learned residual attenuated with feature-space distance corrects the magnitude, and an applicability-domain score identifies predictions above the training range before measurement. In a separately fabricated 322-candidate library, 282 above the training maximum, two measurements per candidate gave a mean absolute error of 0.203 mA cm$^{-2}$ against 1.330 for the selected data-driven machine-learning model. Errors inside the training range remained comparable, and 35 labelled catalysts were enough to fit it. In two independent datasets the same construction lowered the overpotential error by 29 to 52%. Campaigns can therefore shorten each measurement and still rank the most active compositions.

Apnoea of prematurity is characterised by recurrent episodes of cessation of breathing and remains difficult to detect reliably using routinely monitored physiological signals in the Neonatal Intensive Care Unit (NICU). Existing bedside monitors rely primarily on respiratory rate and oxygen saturation thresholds, often generating high false-positive alarm rates and missing short or irregular events. Improving automated detection using routinely acquired clinical signals could enhance identification of clinically meaningful events without additional sensing hardware. We evaluated deep learning-based detection of apnoea-related Cessation Of BrEathing (COBE) events using impedance pneumography (IP), electrocardiography (ECG), and photoplethysmography (PPG) signals from approximately 430 hours of NICU recordings collected from 24 pre-term infants. Three independent reviewers annotated COBE events, producing a dataset of 346 COBE and 608 non-COBE events. We compared a shallow convolutional neural network (CNN), residual networks (ResNets), and a ConvNeXt architecture using an independent held-out test set. Across all architectures, detection performance was influenced more strongly by signal modality than by architectural complexity. Unimodal IP-based models achieved balanced accuracies of 86.8-88.0%, outperforming ECG-derived (62.6-69.7%) and PPG-derived (65.1-66.4%) respiratory surrogates. Multimodal fusion yielded modest improvements over IP alone. The best-performing model, a ConvNeXt architecture combining IP and PPG inputs, achieved 88.7% balanced accuracy and an F1 score of 0.75 on the independent test set. These findings demonstrate that deep learning models applied to routinely monitored NICU signals can reliably detect COBE events and highlight the importance of signal modality in data-constrained neonatal monitoring settings.