Nitrogen

Calculating disequilibrium chemistry in exoplanet atmospheres remains a significant computational bottleneck in atmospheric retrievals. The increasing observational precision from facilities such as JWST and the Ariel mission requires including disequilibrium chemistry in these analyses. Previous studies have demonstrated that neural networks can emulate kinetic chemistry, although their spatial inductive bias does not align with the topology of chemical reaction networks. This study introduces a graph neural network surrogate that represents chemical species as nodes and temperature-dependent reaction rates as edges, thereby enabling information propagation along physically meaningful chemical pathways. The model is trained on atmospheres generated using the Venot+2020 chemical scheme and Guillot temperature-pressure profiles. The GNN accurately reconstructs disequilibrium abundances across the sampled parameter space and reduces the mean abundance error by a factor of approximately 3 compared to the previous U-Net model. When applied to transmission spectra, most predictions fall within the observational precision expected for JWST and Ariel, with only about 7% of test atmospheres exceeding a 20 ppm mean spectral error. Performance variations are primarily observed in chemically transitional regimes near a carbon-to-oxygen ratio of one and at low temperatures. An evaluation of the boundary-case planet WASP-39b demonstrates effective performance under a moderate domain shift. Perturbation analysis indicates that disturbances propagate along chemical connectivity rather than spatial adjacency, confirming that the architecture captures the structure of reaction networks. These results suggest that GNN surrogates provide accurate, computationally efficient predictions of disequilibrium chemistry, facilitating integration into the atmospheric retrieval pipeline.

Nitrous oxide (N$_2$O) is the dominant ozone-depleting substance emitted in the 21st century, and the third largest contributor to anthropogenic greenhouse gases due to its high potency and long atmospheric lifetime, with more than 70% of N$_2$O emissions occurring as a result of agricultural processes. Current approaches to predicting N$_2$O flux emissions include process-based models such as DayCent and Cycles, as well as classical AI models, but the application of Physics-Informed Neural Networks (PINNs) to predicting N$_2$O flux emissions is largely underexplored. Our paper draws upon the mechanistic equations that underlie the DayCent family of process-based models to construct a rigorously derived, literature-traceable physics residual. We then build and train an MLP-based PINN on a multi-site agricultural dataset spanning four geographically distinct US agricultural sites. Across all tested values of the physics loss weighting hyperparameter $λ$, our PINN consistently and substantially outperformed uncalibrated Cycles simulation (R$^2=0.01$), with our MLP baseline achieving mean R$^2=0.411$ across ten random seeds. Physics constraints consistently degrade model performance in holdout validation, with marginal degradation at low $λ$ and significant degradation at high $λ$, but consistently improve model performance and reduce performance variability in leave-one-site-out validation. This suggests that physics constraints sacrifice in-distribution accuracy for out-of-distribution robustness, anchoring the model toward biogeochemically plausible behavior on unfamiliar soil conditions --- though cross-site generalization remains challenging, with negative R$^2$ across all seeds and $λ$ values on our geographically distinct held-out site.

We present Oxygen-TryOn, a unified foundation model for any-item virtual try-on. Rather than repurposing a general-purpose image editor, Oxygen-TryOn is fashion-native, built for try-on through a dedicated data engine and try-on-specific training. Given one or more reference items (clean product shots or in-the-wild worn-on photos) and a single target subject image, it synthesizes a photorealistic image of the subject wearing the items across virtually any fashion category. Prior systems handle a single garment category in a studio setting, and recent multi-reference methods remain garment-centric; in contrast, Oxygen-TryOn supports diverse items and scenarios, including full- and half-body views, a variable number of references, and free multi-item composition, while faithfully preserving both subject identity and item appearance. Instead of mask-based inpainting, we reformulate try-on as a multi-reference, understanding-driven generation task. We build a data engine that collects, manufactures, annotates, and filters high-quality try-on data at scale, and design a three-stage recipe of continued pre-training (CPT), supervised fine-tuning (SFT), and reinforcement learning (RL). The RL stage uses a hybrid reward combining an in-house try-on reward model with a proprietary, rubric-guided general-purpose model, jointly supervising fine-grained consistency and instruction-level quality. It also follows general editing instructions (e.g., pose changes) in the same pass. Across public benchmarks and our in-house Oxygen-TryOn Bench, it achieves state-of-the-art consistency and realism on single-item try-on and leads on multi-item try-on, matching or surpassing both leading proprietary systems (Nano Banana Pro, GPT-Image-2, Seedream5 Lite) and open-source models (FLUX.2).

Accurate diagnostic classification and disease-severity prediction for Alzheimer's disease are hampered by the incompleteness and heterogeneity of real-world clinical data. Left unaddressed, these barriers prevent reliable disease modelling and hinder effective clinical evaluation. Conventional imputation strategies introduce systematic bias, distort inter-feature relationships, and yield overconfident predictions, limitations especially consequential in diagnostic settings. Here, we propose NITROGEN, an imputation-free transformer that jointly models within-patient feature dependencies and between-patient relational structure through masked and intersample attention, enabling robust multimodal learning directly from partially observed records. We trained NITROGEN on ADNI (N=7858 scans), and evaluated it on two independent cohorts: OASIS-3 (N=2675 scans) and AIBL (N=1286 scans). Across cohorts and diagnostic and cognitive score prediction tasks, NITROGEN showed robust calibration and uncertainty quantification advantages over tree-based ensemble methods, while maintaining competitive discriminative performance. Cross-cohort and cross-method analyses identified cortical thickness in the temporal pole, age, and APOE genotype as important, though not individually sufficient, features for AD classification. We further introduced a modality-aware uncertainty adjustment that augments predictive uncertainty proportionally to the importance of absent modalities, enabling calibrated confidence when diagnostic information is unavailable. Together, our results show that imputation-free attention learning preserved meaningful discrimination under cohort shift, revealing expected degradation on more distributionally different cohorts, and demonstrate that evaluating models along calibration, interpretability, and cross-cohort reliability, not accuracy alone, is essential for clinical deployment.

Accurate prediction of bottom-hole pressure (BHP) and CO2 plume migration is essential for safe geological carbon storage, yet practical simulations often rely on truncated domains where artificial boundaries distort pressure diffusion and CO2 saturation footprints. In this study, we evaluate how boundary-condition fidelity affects BHP and CO2 plume prediction by comparing ten reduced-domain boundary treatments against full-domain reference simulations in homogeneous and heterogeneous reservoirs. We test uniform pore-volume multipliers, transmissibility modifiers, corner-adjusted pore-volume corrections, layered corrections, and gradual modifiers using BHP RMSE, NRMSE, peak pressure deviation, and plume Intersection over Union (IoU) as performance metrics. Our results show that conserving corner pore volume is the most important requirement for truncated-domain modeling. We find that uniform treatments which neglect corner storage generate large pressure errors, with BHP RMSE of 362 to 382 psi in the homogeneous model and 250 to 304 psi in the heterogeneous model, and yield plume IoU values near 0.80 to 0.84, indicating roughly 16 to 20% of the combined plume area is misrepresented. Corner-adjusted scenarios substantially reduce pressure errors and raise plume IoU above 0.94, but we observe that transmissibility correction is not universally beneficial. In homogeneous reservoirs, uniform transmissibility adjustment improves pressure fidelity; in heterogeneous reservoirs, it can over-restrict flow across variable-permeability boundary faces, increasing BHP error and contracting the predicted plume. We find the gradual modifier with transmissibility correction provides the most consistent performance, achieving BHP NRMSE below 3.7% and plume IoU above 0.97 in both reservoir types.

Graph neural networks (GNNs) offer a flexible framework for learning from scientific data with physical, biological, or functional associations. One promising domain is plant physiology, where observed responses result from several interacting processes that are difficult to isolate, even with human intervention. A key example is the A-Ci curve, which relates the net CO2 assimilation rate (Anet) to leaf intercellular CO2 concentration (Ci) and is also used to estimate photosynthetic parameters in biophysical models. However, accurate estimation requires accurate identification of the active biochemical limiting state at each curve point, which is a major source of uncertainty. Here, we express the limitation-state identification in A-Ci curves as a graph-based node classification problem. A graph representation of the A-Ci curve is created using distance-based k-nearest-neighbor (kNN) and auxiliary-signal-guided (ASG) connectivity. The methodology was evaluated against the conventional machine learning baselines, graph-based architectures, and an automated fitting-based benchmark. Results on a large synthetic dataset with known ground-truth limitation states show that graph-based models improve classification, especially near biochemical transition areas. The top-performing configuration, SEAGAN (domain-Specific and Edge-Aware Graph Attention Network for Dynamic Plant Processes), integrates process-aware node features, edge attributes, kNN connectivity, and graph attention with a weighted cross-entropy loss, obtaining an F1-score of 0.857 and accuracy of 0.882. The results suggest that using A-Ci curves as graphs enables better identification of the biochemical limiting condition and reduces the uncertainty associated with both human and automated methods.

Space-based monitoring of atmospheric carbon dioxide (CO$_2$) constrains the global carbon budget. NASA's Orbiting Carbon Observatory-2 (OCO-2) estimates column-averaged dry-air mole fractions of CO$_2$ (XCO$_2$) from high-resolution spectra, but operational retrievals are computationally expensive and impose stringent Gaussianity assumptions on the retrieved posterior. We present a deep learning framework that addresses both through amortized probabilistic inference. Lacking ground truth for real observations, we train and evaluate on a high-fidelity OCO-2 simulation ensemble with calibrated forward-model errors, comparing against the version-10 ACOS full-physics retrieval on the same radiances. Our architecture encodes each spectral band separately and estimates posteriors of the full CO$_2$ column, or summaries thereof, with Laplace approximations and conditional normalizing flows. Once trained, inference costs milliseconds per sounding rather than minutes, and calibrated posteriors are attainable at that cost. Trained on simulations that explicitly include forward-model discrepancy, our retrievals are more accurate than the operational one for XCO$_2$ on both data partitions we consider, and competitive on profiles. The flow represents asymmetric posteriors that a Gaussian cannot, a gain attributable to shape rather than scale, and its advantage in predictive density persists where its accuracy advantage does not. These results are established on a land-only ensemble against one configuration of the operational algorithm. On reference soundings withheld from training and on two unseen months the XCO$_2$ and density advantages persist while calibration degrades under sparsely sampled observing conditions, pointing to the diversity of the simulated scene population rather than the method as the main obstacle.

This chapter discusses how a data-driven machine learning approach can reproduce key aspects of the physical behavior of multiphase flows in complex geological formations. We propose an end-to-end graph neural surrogate tailored to CO$_2$ plume migration forecasting in geological storage. The method is evaluated on the SPE11A benchmark, a well-known industry test case designed to assess CO$_2$ storage scenarios and characterized by sharp gas-water interfaces, strong advective transport, and rapid convective mixing with fingering development. The benchmark is reformulated as a graph in which nodes represent computational cells and edges encode transmissibility-based interactions enriched with geometric attributes. Directional transport arising from grid geometry, permeability contrasts, and geological heterogeneity is captured through an anisotropic message-passing mechanism, where interaction weights are computed via geometry-conditioned edge embeddings, biasing message aggregation toward physically relevant transport directions. Temporal evolution is modeled in latent space using an autoregressive residual formulation trained with multi-step supervision. The proposed model produces competitive forecasts of gas saturation and liquid-phase density, which are key indicators for CO$_2$ storage monitoring, with cumulative errors that remain moderate over extended forecasting horizons.

As atmospheric environmental prediction continues to improve, interpretable validation of pollution mechanisms and feedback processes has become a main challenge in atmospheric chemistry. Yet mechanism validation based on complex numerical models still relies heavily on expert knowledge: mechanistic hypotheses must be operationalized into executable experiments, and model outputs must be organized into traceable evidence. We present TianJi-Environ, an auditable AI Scientist for atmospheric-chemistry mechanism validation. TianJi-Environ establishes the first WRF-Chem-based multi-agent framework that autonomously drives complex atmospheric-chemistry simulations, converting mechanistic hypotheses into executable configurations, testing experiments, and evidence criteria. Using ozone response and particulate-matter feedback as two representative examples, we demonstrate TianJi-Environ's capability for mechanism validation. In a summertime ozone case over the North China Plain, the system detects directionally consistent aerosol-radiation-interaction signals in shortwave radiation and boundary-layer height, but judges the evidence for ozone response to NOx control to be incomplete. In a wintertime PM2.5 case over the Guanzhong Basin, it localizes the unsupported link to insufficient propagation from black-carbon perturbation to particulate response and missing diagnostics of vertical absorptive heating. These results show that TianJi-Environ makes expert-driven mechanism validation explicit, structured, and auditable, offering a reproducible paradigm for multi-agent systems coupled with complex atmospheric-chemistry models.

Modern generative machine learning (ML) models can propose novel inorganic crystalline materials with targeted properties; however, synthesis planning of these materials remains difficult due to the complexity of the associated physical processes and limited availability of computational tools. We introduce a novel hybrid framework to evaluate Large Language Models (LLMs) in inorganic synthesis planning by combining thermodynamic databases with simplified kinetics models to approximate realistic synthesis conditions. As a case study, we focus on the niobium-oxygen system, which features multiple industrially relevant oxide phases with well-characterized data. In computational simulations, we compare LLM-generated synthesis routes with classical path-planning algorithms, showing that the implicit priors in LLMs can yield more viable strategies. In our evaluation setting, classical search methods serve primarily as a foil rather than a direct competitor. This illustrates the relative complexity of the problem and highlights where the LLM's implicit priors add value.

Accurately modeling crop response to Nitrogen (N) fertilization is a fundamental challenge in precision agriculture, as it impacts both economic returns and environmental sustainability. Existing approaches either rely on predefined parametric forms or opaque machine learning models, limiting their ability to interpret or discover site-specific functional relationships from data. In this work, we propose a neuro symbolic regression (SR) approach to learn parametric N-response curves without assuming a predefined functional form. Our approach integrates a transformer-based Multi-Set Symbolic Skeleton Prediction strategy, enabling the discovery of shared functional structures across multiple subdomains or management zones (MZs). By constructing diverse input subsets and enforcing consistency across them, the method recovers robust symbolic skeletons that are subsequently fitted to observed data using a genetic algorithm. This framework was first evaluated on synthetic one-dimensional problems to assess its robustness under varying levels of epistemic uncertainty. The results demonstrate the ability of the proposed SR approach to recover correct expressions even in data-scarce regimes. In this work, we present the results of applying our method to real-world winter wheat data, learning distinct parametric N-response curves for different MZs within a field. The results show that the discovered expressions not only achieve lower fitting errors than traditional models such as quadratic-plateau and exponential functions, but also capture diverse functional behaviors across spatial regions. This demonstrates the potential that neuro SR has to enable the discovery of site-specific agronomic relationships and support informed decision-making in precision agriculture.

Operators of safety-critical industrial processes increasingly rely on digital twins to screen control interventions, but such simulators rarely carry certified safety guarantees. Wastewater treatment plants exemplify the gap: operators face a daily safety-efficiency trade-off where aerating too little risks effluent violations and nitrous-oxide (N2O) spikes, and aerating too much wastes energy. We develop an explainable digital twin for aeration and dosing setpoints. CCSS-IX, the simulator, is a bank of interpretable locally linear state-space "experts" adaptively mixed by a context-aware gating network, building on a continuous-time regime-switching scaffold. A runtime decision layer applies conformal risk control to abstain, reopen, or return a falsifying temporal witness for any operator-proposed action that cannot be statistically certified. The artificial-intelligence contribution is twofold: an identifiable, context-conditioned structured surrogate that retains operator-readable dynamics, and a self-falsifying decision rule with finite-sample coverage guarantees. The engineering contribution is a validated, end-to-end decision-support pipeline, tested on a 1000-step slice of the Avedøre full-scale plant (42.6% sensor missingness, 2-minute sampling), the Agtrup/BlueKolding full-scale plant in Denmark, and the Benchmark Simulation Model No. 2 (BSM2) international benchmark, under a matched ten-seed protocol. The static structured ensemble lies within 0.78% root-mean-square error of an unconstrained black-box reference, and the adaptive variant within 1.08%. The calibrated reopen rule cuts aggregate two-plant regret by 43.6% at an unsafe-action cost weight of 4 and eliminates unsafe chosen actions on the BSM2 main slice. Event-aligned temporal witnesses prevent 93 of 187 false-safe N2O approvals, about 4.65x the dyadic baseline (paired McNemar p < 1e-21).

This work presents a physics-guided machine-learning framework for carbon monoxide concentration inference from experimentally measured resistance transients of a mixed-phase SnO-SnO$_2$ material gas sensor exhibiting temperature-dependent p-n switching behavior. Cycle-level transient responses are represented through physically interpretable descriptors and complemented by compact fast Fourier transform (FFT) and discrete wavelet transform (DWT)-based summaries. Using leakage-aware grouped cross-validation, we study both multi-class concentration classification and continuous concentration regression for the p-type and n-type sensing regimes separately. Across both regimes, fused features provide the strongest overall performance, while the physics-guided descriptor block remains highly competitive, indicating that the dominant concentration information is already encoded in physically meaningful transient dynamics. The p-type branch shows the best concentration-class discrimination, with the fused Random Forest classifier reaching approximately $96.5\%$ accuracy, whereas the n-type branch yields the best quantitative concentration estimation, with the fused Random Forest regressor achieving an MAE$\approx 1.48$ ppm and an R$^2$ $\approx 0.992$. These results reveal a clear dual-regime behavior: p-type sensing is particularly favorable for classification, whereas n-type sensing is more favorable for high-fidelity regression. More broadly, the study demonstrates that leakage-aware, cycle-level, physics-guided machine learning can extend conventional gas-sensing analysis beyond single-response metrics while preserving physical interpretability

The escalating climate crisis and ecosystem degradation demand intelligent, low-cost sensors capable of robust, long-term monitoring in real-world environments. Absolute dissolved oxygen (DO) concentration is a key parameter for predicting climate tipping points. Inexpensive optoelectronic sensors based on microstructured polymer films doped with phosphorescent dyes could be readily deployable; however, signal drift and marine biofouling remain major challenges. Here, we introduce a sensing paradigm that combines camera-based DO sensors with a visual transformer (ViT)-based physics-informed neural network (PINN) for high-fidelity sensing under biofouling conditions. Training and testing data were obtained from an algae-laden water tank over 14 days to capture accelerated biofouling. The ViT-PINN, which embeds the Stern-Volmer (SV) equation into the loss function, reduces mean average error (MAE) by 92% and 89% compared to classical statistical and ML approaches, achieving ~2 umol/L absolute error. A deep ensemble further quantifies predictive uncertainty, enabling self-diagnostic sensing.

This paper presents the hybrid solver for a $CO_2$ sequestration problem. The solver uses the IGA-ADS (IsoGeometric Analysis Alternating Directions solver) to compute the saturation scalar field update using the explicit method, and CRVPINN (Collocation-based Robust Variational Physics Informed Neural Networks solver) to compute the pressure scalar field. The study focuses on simulating the physical behavior of $CO_2$ in porous structures, excluding chemical reactions. The mathematical model is based on Darcy's Law. The CRVPINN is pretrained on the initial pressure configuration, and the time step pressure updates require only 100 iterations of the Adam method per time step. We compare our hybrid IGA-ADS solver, coupled with the CRVPINN method, with a baseline of the IGA-ADS solver coupled with the MUMPS direct solver. Our hybrid solver is over 3 times faster on a single computational node from the ARES cluster of ACK CYFRONET. Future work includes extensive testing, inverse problem solving, and potential application to $H_2$ storage problems.

Cement production is among the largest contributors to industrial air pollution, emitting ~3 Mt NOx/year. The industry-standard mitigation approach, selective non-catalytic reduction (SNCR), exhibits low NH3 utilization efficiency, resulting in operational inefficiencies and increased reagent costs. Here, we develop a data-driven framework for emission control using large-scale operational data from four cement plants worldwide. Benchmarking nine machine learning architectures, we observe that prediction error varies ~3-5x across plants due to variation in data richness. Incorporating short-term process history nearly triples NOx prediction accuracy, revealing that NOx formation carries substantial process memory, a timescale dependence that is absent in CO and CO2. Further, we develop models that forecast NOx overshoots as early as nine minutes, providing a buffer for operational adjustments. The developed framework controls NOx formation at the source, reducing NH3 consumption in downstream SNCR. Surrogate model projections estimate a ~34-64% reduction in NOx while preserving clinker quality, corresponding to a reduction of ~290 t NOx/year and ~58,000 USD/year in NH3 savings. This work establishes a generalizable framework for data-driven emission control, offering a pathway toward low-emission operation without structural modifications or additional hardware, with potential applicability to other hard-to-abate industries such as steel, glass, and lime.