Physics-Informed ML

Solving nonlinear partial differential equations (PDEs) using kernel methods offers a compelling alternative to traditional numerical solvers. However, the performance of these methods strongly depends on the choice of kernel. In this work, as the available information is inherently multifidelity, we propose a kernel learning approach based on cokriging, leveraging empirical information from multifidelity simulations. In the first step, we fit a differentiable non-stationary kernel to an empirical kernel obtained from low-fidelity simulations. In the second step, we derive a high-fidelity kernel with estimated hyperparameters, and construct a corresponding high-fidelity mean using the multifidelity framework. These components can then be used within a Gaussian process framework for solving PDEs. Finally, we demonstrate the performance of the proposed physics-informed method on the Burgers' equation.

Ghost imaging reconstructs spatial information from a single-pixel bucket detector by correlating structured illumination patterns with scalar intensity measurements. While deep learning approaches have achieved promising results on static scenes, two critical limitations remain unaddressed: existing architectures fail to exploit temporal coherence across frames, leaving dynamic ghost imaging largely unsolved, and they assume additive Gaussian noise models that do not reflect the true Poissonian statistics of real single-photon hardware. We present DynGhost (Dynamic Ghost Imaging Transformer), a transformer architecture that addresses both limitations through alternating spatial and temporal attention blocks. Our quantum-aware training framework, based on physically accurate detector simulations (SNSPDs, SPADs, SiPMs) and Anscombe variance-stabilizing normalization, resolves the distribution shift that causes classical models to fail under realistic hardware constraints. Experiments across multiple benchmarks demonstrate that DynGhost outperforms both traditional reconstruction methods and existing deep learning architectures, with particular gains in dynamic and photon-starved settings.

Physics-informed neural networks (PINNs) train a single neural approximation by minimizing multiple physics- and data-derived losses, but the gradients of these losses often interfere and can stall optimization. Existing remedies typically treat this pathology either through scalar loss balancing or full-parameter-space gradient surgery, leaving it unclear which intervention is most appropriate. We show that PINN gradient conflict is not a uniform failure mode with one universal remedy. Instead, we identify distinct PINN gradient-conflict regimes, each associated with a different intervention class. Persistent directional conflict may require separate loss-indexed parameter subspaces, magnitude imbalance often favors scalar reweighting, and low or transient conflict may require no extra mitigation. To select between scalar reweighting and a lightweight architectural intervention, we propose a diagnostic-first framework. It profiles a 1000-step unmodified PINN run and, when intervention is warranted, uses one low-rank adapter per loss to create explicit loss-indexed parameter subspaces attached to a shared PINN trunk, providing each loss with a direct gradient pathway. Across more than 60 PDE configurations, including forward, inverse, multi-physics, parameter-varying, and high-dimensional problems up to 50D, persistent directional conflict dominates standard forward $K=3$ benchmarks and a natural $K=4$ thermoelastic system, where adapters combined with reweighting yield significant improvements. In contrast, $K=3$ inverse problems and natural $K=5$ and $K=6$ multi-physics systems are largely magnitude-dominated and often favor reweighting alone, while full-parameter-space gradient surgery can fail on heterogeneous parameter spaces.

Physics-informed neural networks (PINNs) are a promising approach for solving partial differential equations (PDEs). Their training, however, is often difficult because multiple loss terms induced by PDE residuals and boundary or initial conditions must be optimized simultaneously. To address this difficulty, existing approaches often construct update directions by explicitly enforcing particular desirable properties, such as scale robustness and simultaneous descent. While effective in many cases, such property-by-property designs can make it unclear which conditions are essential, what geometric principle determines the selected update direction, and how different methods are structurally related. In this work, we formulate update-direction selection for PINN training as a Chebyshev-center problem in the dual cone. The proposed formulation selects a normalized direction that maximizes the minimum distance to the cone facets. The resulting formulation admits an efficient dual problem in a much lower-dimensional space and yields a convergence guarantee in the nonconvex setting. It also recovers the key desirable properties targeted by existing approaches without imposing them separately; rather, they follow from the single geometric criterion underlying the formulation. This makes the selected direction interpretable through a single geometric rule and provides a unified basis for systematically comparing related direction-selection methods. Experiments on several PINN benchmarks further demonstrate strong empirical performance of the proposed method.

Detecting orbital anomalies, such as maneuvers, atmospheric decay, and attitude upsets, across the rapidly growing population of low-Earth-orbit (LEO) satellites is a prerequisite for collision avoidance, decay forecasting, and conjunction screening. The bottleneck is not modeling capacity but labels: there is no public ground-truth corpus of orbital anomalies, manual review does not scale to approximately 10^4 active satellites, and pure rule-based detectors trade recall for precision so aggressively that they are blind to most behavioral anomalies. We present a multi-tier labeling cascade that composes three weak supervision sources of increasing fidelity: a fast physics rule set (rule_v1), an Interacting Multiple Model Unscented Kalman Filter (IMM-UKF) bank, and a supplemental-element calibration step (supGP), to produce labels at a scale unavailable from any single source. Applied to 232M Two-Line Element (TLE) records spanning 60 years, the cascade yields 8.6M labeled sequences of length 50 (430M timesteps) over 11 features that include explicit time encoding and full mean-element state. On overlapping satellites, IMM-UKF surfaces 42.6x more anomalies than rule_v1 alone. We train a 6.5M-parameter Transformer in two stages, achieving a maneuver recall of 55.4% and decay recall of 62.8% on a held-out test set. An ablation on the time-delta feature alone yields a 107% relative improvement in decay recall. We frame the resulting model as a high-recall triage classifier whose role is to surface candidate events for downstream filtering, not to issue final attributions, and discuss the path toward a Neural-ODE-based orbital world model.

Training neural networks to satisfy universal constraints over continuous domains poses unique challenges. Common examples include Lyapunov Neural Networks (Lyapunov NNs) and Physics-Informed Neural Networks (PINNs), where analytical solutions are generally either unavailable or overly restrictive. Sample-based methods are therefore commonly used to enforce these constraints, and the choice of samples has a substantial impact on convergence speed, stability, and solution quality. Most existing methods rely on fixed heuristics or handcrafted rules, and are suboptimal in practice. In this paper, we aim to improve upon them by learning, from data and experience, how to dynamically and iteratively adjust the samples in response to the model's evolving learning performance. Trained by reinforcement learning, the learned policy improves empirical constraint satisfaction on test problems while significantly improving efficiency. We validate the approach on both Lyapunov NNs and PINNs, and demonstrate its broader applicability to domains where adaptive input selection is essential for effective training.

Machine learning-based simulators offer the potential to model the dynamics of complex systems more efficiently than classical approaches, while retaining differentiability, a key property for materials design. Graph neural network (GNN)-based simulators have shown strong performance across a range of physical domains, including molecular dynamics. However, their reliance on temporal context for accurate prediction limits their use in inverse design settings, where simulations must be initialized from a single static configuration. Moreover, inverse design requires robust out-of-distribution (OOD) generalization, as candidate structures typically lie outside the training domain. Here, we address both challenges by introducing two complementary strategies that enable stable and accurate structure-only initialization of GNN-based simulations. To directly target OOD generalization, we propose an inference-time physics-based optimization framework that constrains model predictions to remain physically consistent during rollout. In addition, we introduce a differentiable, GNN-based barostat that enables accurate tracking of system dimensions and pressure, critical for capturing macroscopic responses and supporting OOD generalization. We evaluate these approaches in the context of uniaxial compression of disordered elastic networks spanning a broad range of geometries, Poisson ratios, and microscopic behaviors. We find that, together, these methods substantially improve rollout stability and enable reliable OOD generalization, including regimes with distinct, more complex dynamics than those in the training data. These results show that, when properly initialized and constrained, GNN-based simulators can serve as efficient and generalizable tools for materials discovery and structural optimization, advancing their use in materials, molecular, and dynamical system design.

Physics-informed neural networks (PINNs) are a simple surrogate-modelling paradigm for partial differential equations, but their standard strong-form residual formulation is ill suited to the shallow water equations (SWE). It cannot enforce local conservation, handle discontinuities, or leverage the boundary-conforming unstructured meshes used in real-world applications. We introduce ``Data-Guided FVM-PINN'', a framework that replaces the strong-form residual with a differentiable, well-balanced Roe Riemann-solver finite-volume (FVM) loss evaluated on unstructured meshes. The major finding is that physics-only FVM-PINN training often fails on realistic 2D problems: the network collapses to a trivial low-momentum state that nearly satisfies the FVM-PINN residual but bears no resemblance to the true flow. A loss-landscape diagnostic shows that the FVM-PINN loss at zero momentum is only about $7\times$ larger than at the trained solution, a shallow basin that an ordinary optimizer falls into; adding even sparse data turns this into a $310\times$ separation, breaking the degeneracy. On a 2D block-in-channel benchmark, just $200$ random velocity measurements drop the velocity-field $L_2$ error by $22\times$ versus physics-only; $50$ measurements still deliver a $7\times$ reduction. A controlled ablation isolates the contribution of the FVM-PINN loss: it reduces velocity-field $L_2$ by \sim$$23\% in the sparse-data regime and is essentially neutral when dense reference data is available. On a real-world Savannah River reach ($1306$ cells, $3600$~s simulation, five Manning zones), the framework constructs an accurate surrogate from SRH-2D anchor data, with time-window decomposition reducing error monotonically via progressive initial-condition handoff.

We introduce Nonlinear GENERIC Informed Neural Networks (N-GINNs), a deep learning framework for discovering evolution equations of systems governed by the nonlinear GENERIC formalism (General Equation for Non-Equilibrium Reversible-Irreversible Coupling). Such systems exhibit coupled conservative and dissipative dynamics, and can be described via the superposition of a Hamiltonian flow and a generalized gradient flow. In contrast to existing approaches, our formulation incorporates generalized gradient flows via convex dissipation potentials, enabling the identification of a broader class of thermodynamically consistent dynamics, including systems with non-quadratic dissipation potentials. Thermodynamic structure is strongly enforced by construction through suitable reparameterizations of both the bivector operator and the dissipation potential, ensuring exact compliance with the first and second laws of thermodynamics. We validate the proposed approach on three representative examples: a harmonic oscillator coupled to a heat bath, an idealized chemical motor, and a one-dimensional viscoplastic model of Perzyna type. These results demonstrate the method's ability to accurately infer thermodynamically consistent models from data for systems incorporating both conservative and nonlinear dissipative dynamics.

Deep learning paradigms, such as PINNs and neural operators, have significantly advanced the solving of PDEs. However, they often struggle to capture the continuous integral nature of physical systems, relying either on pointwise residuals that ignore the integral perspective or on pre-discretized temporal grids. Drawing inspiration from MeanFlow, a continuous-time integrator recently developed to efficiently solve generative ODEs, we introduce Spatio-Temporal MeanFlow, which functions as a novel PDE solver learning the finite-interval evolution of physical states. By substituting the generative velocity field with the physical PDE operator, we transform multi-step numerical integration into an efficient prediction with a freely controllable integration length. Crucially, we extend the original MeanFlow constraint from the temporal to the spatio-temporal domain, coupling time evolution with spatial consistency. This yields a unified framework naturally accommodating both time-dependent and stationary PDEs. Comprehensive experiments on benchmarks demonstrate that our approach achieves superior accuracy and inference efficiency over representative baselines. Furthermore, the proposed integral constraint enables excellent generalization to out-of-distribution initial conditions and varying spatial resolutions.

Electrocardiography (ECG) is the clinical standard for cardiac assessment but requires dedicated hardware that does not scale to daily-life monitoring. Photoplethysmography (PPG) is ubiquitous in wearables but lacks ECG-specific diagnostic morphology and is corrupted by motion and sensor noise. PPG-to-ECG generation aims to bridge this gap by recovering electrical morphology and timing from peripheral pulse signals. However, existing methods largely rely on statistical alignment and data-driven generation. They fail to explicitly structure the latent space around physiology-aware electro-hemodynamic factors and lack constraints from forward physiological dynamics. To address these challenges, we propose PG-LRF, a physiology-guided latent rectified flow framework. PG-LRF introduces an electro-hemodynamic simulator that co-models ECG and PPG through shared cardiac phase dynamics. Guided by this simulator, a Physiology-Aware AutoEncoder learns a structured electro-hemodynamic latent space. Then we integrate this simulator guidance into a PPG-conditioned latent rectified flow, enforcing ECG-side morphology consistency and ECG-to-PPG forward hemodynamic consistency during generative transport. Experiments on the large-scale MC-MED dataset demonstrate that PG-LRF significantly improves PPG-to-ECG generation and downstream cardiovascular disease classification, proving its ability to generate ECGs that are both signal-faithful and physiologically plausible under the ECG-to-PPG hemodynamic pathway

Accurate modeling of nonlinear vehicle dynamics is essential for high-speed autonomous racing, where controllers operate at the handling limits. Model-based methods are interpretable but rely on simplifying assumptions, while purely learned models capture nonlinearities yet often lack physical consistency, generalization, and adaptability to changing operating conditions. This paper presents DynSSM, a physics-aware state-space memory framework that combines learned temporal representations with a structured vehicle dynamics model. The proposed approach integrates state-space sequence modeling and recurrent encoders to capture long- and short-term dynamic behavior. It simultaneously adapts tire and vehicle-dynamics parameters within bounded ranges to preserve physical plausibility. A residual correction mechanism compensates for remaining unmodeled dynamics while preserving the underlying physics-based structure. DynSSM is evaluated on both simulated small-scale racing data and real-world full-scale autonomous Indy racecar data. When evaluated on an unseen real-world track, DynSSM reduces one-step prediction RMSE by up to $27.2\%$ in longitudinal velocity, $73.9\%$ in lateral velocity, and $88.8\%$ in yaw rate compared with the state-of-the-art (\sota{}) baselines. Component-wise ablation studies demonstrate the importance of temporal memory, parameter adaptation, and residual correction for predictive performance and robustness. Further, closed-loop simulations using nonlinear model predictive control demonstrate that DynSSM remains feasible across the evaluated tracks and achieves up to a 13.2% reduction in one-lap completion time compared with \sota{} baselines. These results indicate that combining temporal memory, bounded physics-guided parameter adaptation, and residual correction provides an accurate, interpretable, and control-ready dynamics model for autonomous racing.

Physics-informed neural networks (PINNs) provide a flexible framework for solving forward and inverse problems governed by partial differential equations (PDEs), but standard PINN training typically relies on soft penalty formulations that combine PDE residuals, data mismatch, and initial/boundary conditions using manually chosen weights. This often leads to ill-conditioning, sensitivity to loss weights, and poor constraint satisfaction. In this work, we reformulate PINN training as an equality-constrained optimization problem and propose a novel Adaptive Momentum Feedback Linearization Optimization for Hard Constrained PINN (AdamFLIP). The key idea is to view the constraint residuals as the output of a controlled dynamical system and to compute the Lagrange multiplier as a feedback input that locally drives these residuals toward stable linear contraction dynamics. AdamFLIP then applies Adam-style first- and second-moment adaptation to the resulting feedback-linearized Lagrangian gradient, combining principled constraint handling with the scalability and robustness of adaptive neural-network optimization. We test AdamFLIP on a range of benchmark forward and inverse PDE problem, and it consistently outperforms both the standard soft-constrained PINN and state-of-the-art constrained optimizers. Specifically, on the Navier--Stokes equations benchmark, AdamFLIP \textbf{reduces relative $L_2$ error by more than two thirds} for the predicted solution compared to the next best method. Our AdamFLIP framework provides an effective and computationally scalable hard constraint optimization method for PINN training.

Traffic state estimation from sparse fixed sensors is challenging because physics-informed neural networks (PINNs) tend to over-smooth sharp transitions admitted by the Lighthill-Whitham--Richards (LWR) model. This study proposes Two-Stage Domain Decomposition Physics-Informed Neural Networks (TSDD-PINN), an observation-aligned framework for LWR-based offline speed-field reconstruction. The framework supports spatial, temporal, and space--time refinement. Matched direction analysis shows that spatial refinement has the lowest mean error and less than half the training time of space--time refinement in the tested setting, while temporal refinement is faster. A global parent PINN is first trained. In the controlled spatial implementation, its residual profile guides a deterministic partition for warm-started child networks. An optional operational safeguard retains Stage~1 when the prespecified screen does not activate. The primary I-24 MOTION evaluation spans five days, five sensor configurations, and ten seeds per configuration, yielding 1{,}500 runs. Controlled TSDD-PINN attains the lowest relative $L_2$ error in 18 of 25 configurations and 14 of 15 sparse-sensing cases, while training 2.4 times faster than the extended PINN (XPINN) baseline under the evaluated implementations and training budgets. Non-neural comparisons show that the advantage over interpolation is concentrated under sparse sensing, whereas dense sensing often favors interpolation. A separate 250-run operational evaluation finds infrequent activation and motivates the Stage-1-preserving safeguard. The residual is treated as an indicator of model difficulty rather than a validated shock detector. The evidence supports a sensing-density-dependent operating range rather than uniform improvement.

We study the problem of \emph{architecture selection} for deep learning models trained to solve partial differential equations (PDEs), asking when transformer-based architectures with learned attention outperform Fourier-domain neural operators. We introduce the \textbf{Multi-Scale Attention Transformer} (\msat{}), a deep learning architecture that encodes spatiotemporal solution histories as token sequences and trains end-to-end via a composite supervised objective with optional physics-informed regularization terms. We conduct a comprehensive empirical evaluation against nine baselines -- including physics-informed neural networks (PINNs), neural operators (FNO, DeepONet, GNOT), and state-space models (Mamba-NO) -- across five benchmark problems from the PINNacle suite, using identical train/test splits and reference data for all methods. \msat{} achieves state-of-the-art generalization on complex geometry problems ($L^2_\mathrm{rel} = 0.0101$ on Heat2D-CG, a $3.7\times$ improvement over FNO) at $34\,\mathrm{s}$ total inference vs.\ $120{,}812\,\mathrm{s}$ for Mamba-NO. Ablation studies over the physics regularization component reveal a precise inductive bias tradeoff: physics priors reduce test error on diffusion-dominated problems but degrade generalization on chaotic and recirculating-flow regimes, directly characterizing the prior misspecification boundary. Approximation error bounds as a function of domain boundary complexity $κ$ provide a theoretical basis for these empirical findings and a principled rule for architecture selection.

Accurate four-dimensional (4D) precipitation information is essential for understanding the Earth's energy and water cycles, yet remains observationally unresolved at global scales. Conventional theory holds that geostationary infrared observations primarily sense cloud-top properties, with limited sensitivity to sub-cloud precipitation. Here we show that cloud-top infrared measurements nevertheless encode sufficient information to recover the four-dimensional structure of precipitation, revealing a previously unexploited observability of sub-cloud processes. We introduce a physically constrained deep learning framework, 4DPrecipNet, in which a moisture-first constraint requires the latent representation to recover precipitable water vapour, anchoring the model in thermodynamic consistency. By integrating multi-channel infrared radiances with these constraints and radar-derived precipitation profiles, we reconstruct the vertical and temporal evolution of precipitation systems from geostationary orbit. The framework captures deep convective structures and their evolution, with robust performance across large samples and independent radar comparisons. These results demonstrate that sub-cloud precipitation is physically encoded in cloud-top infrared observations, establishing a new pathway for continuous global monitoring of precipitation structure.

Extrapolation to out-of-distribution conditions is a fundamental challenge for physics-constrained deep generative models. Existing methods apply physical constraints as a single static regularization term uniformly across the generation process, and address neither the hierarchical structure of physical laws and the confounding variable problem. We propose the Deconfounded Hierarchical Gate (DHG), which serves as a diagnostic and control mechanism: it identifies when and how strongly temperature confounding contaminates each constraint level, so that hierarchical gates reflect intrinsic physical inconsistency rather than spurious temperature effects. DHG combines counterfactual estimation via the do-operator with backdoor adjustment to remove confounding, then applies Coarse-to-Fine physical constraints progressively. We report a counter-intuitive finding in pretraining: excluding the target-domain data from pretraining outperforms including it by 39% in extrapolation performance (RMSE 0.224 vs. 0.324). This occurs because FNO learns domain-agnostic physical patterns that transfer more effectively when the target domain is withheld. On a lithium-ion battery temperature extrapolation benchmark (trained at 24 degrees Celsius, evaluated at 4.0--43.0 degrees Celsius), our method achieves RMSE = 0.215, a 46% improvement over the unconstrained baseline (Pure CFM: 0.397).

The simulation of fluid flows is computationally expensive due to the complexity of its governing partial differential equations. Machine learning models offer a potential surrogate, enabling learning from simulations and significantly faster predictions of flow fields. However, these models require large training datasets, which introduces a trade-off between dataset generation cost and predictive accuracy. In this work, we investigate the relationship between the size of the training-set and accuracy of the prediction when learning steady flow fields in an industrial-scale stirred vessel. A data set of steady flows is generated using Reynolds Averaged Navier Stokes (RANS) simulations in a range of realistic operating conditions, including impeller speeds and liquid heights. We train implicit neural representations of flow fields and compare purely data-driven and constrained variants. Model performance is evaluated using global mean squared error (MSE), qualitative spatial comparisons of predicted and reference flow fields, and tracer transport simulations. We find that the prediction error decreases monotonically with increasing training data, but also that it exhibits clear diminishing returns beyond moderate dataset sizes. Physics-based constraints significantly improve accuracy and reduce variability across training runs in low-data regimes, and they lead to more stable tracer-transport behavior. Furthermore, reasonable interpolation can be achieved over different impeller speeds and liquid heights. However, these benefits come with an increase in the complexity of training, and their relative advantage diminishes as the training set grows.

Scientific foundation models are expected to reuse representations under changes in dataset, acquisition protocol, and deployment domain, yet many sequence backbones treat scientific temporal structure as an unconstrained pattern to be fitted. We argue that this misses a central property of natural dynamical systems: neural and atmospheric time series are organized by interacting processes across multiple physical timescales, and failure to preserve this multiscale structure contributes to brittleness under distribution shift. We formalize this failure mode as temporal kernel mismatch, where a model fits in-distribution dynamics with an effective memory policy that is not anchored to the signal's physical timescales, leading to representation drift and degraded transfer. We propose Physics-Informed Multi-Scale Mamba (PIMSM), a state-space architecture that maps spectrum-estimated transition points between frequency regimes (knee frequencies) to scale-specific discretization parameters and anchors them to acquisition time units. On Human Connectome Project fMRI, PIMSM improves robustness and representation stability under severe temporal-context truncation, extreme low-resource transfer, and resting-state-to-task-state generalization. Without modality-specific adaptation, the same architecture also attains the lowest variable-wise MAE across all reported horizons and variables on Weather-5K held-out-station spatial out-of-distribution forecasting. These results support temporal-scale alignment as a practical inductive bias for scientific foundation models that must preserve structure, not only fit correlations, under deployment shift.

We present the first method to directly use a learned continuous Lagrangian to forecast the dynamics of systems governed by partial differential equations, exploiting the inherent conservative structure to achieve stable long-range predictions. We develop an optimization-based integrator that minimizes the squared Euler--Lagrange residual via a mesh-free near-symplectic construction on local space-time patches. Different from integrators for analytical models, integrators for learned models should decouple model error (phase error) from integration error (conservation error). By relying on optimization rather than time-stepping, we bypass the global coupling inherent to fixed discretizations, which slows time- and space-stepping and complicates learning. Our method scales linearly with domain size via Jacobi iteration, and places no structural requirements on the learned network, allowing it to be coupled with existing physics-guided machine learning (ML) methods. We validate our approach on a learned representation of a double pendulum, a one-dimensional wave equation, and a two-dimensional wave equation. Our method achieves error comparable to classical symplectic methods while generalizing to spatially varying dynamics and arbitrary boundary conditions without retraining.

Physics-informed neural networks (PINNs) provide a mesh-free framework for solving PDE-constrained inverse problems, but their extension to Bayesian inversion still faces a fundamental difficulty: prior distributions are typically defined in the weight space of neural networks, whereas physically meaningful prior assumptions are more naturally expressed in function space. In this study, we introduce a unified framework, termed functional-prior-based approaches to Bayesian PDE-constrained inversion using physics-informed neural networks (fpBPINN), to incorporate functional priors into Bayesian PINN-based inversion. We consider two complementary approaches. The first is a functional-prior-informed Bayesian PINN (FPI-BPINN), in which a neural network weight prior is learned to be consistent with a prescribed functional prior, and Bayesian inference is subsequently performed in weight space. The second is function-space particle-based variational inference for PINNs (fParVI-PINN), which performs Bayesian estimation using ParVI directly in function space. We also show that random Fourier features (RFF) play an important role in representing Gaussian functional priors with neural networks and in improving posterior approximation. We applied the proposed approaches to one-dimensional seismic traveltime tomography and two-dimensional Darcy-flow permeability inversion. These numerical experiments showed that both approaches accurately estimated posterior distributions, highlighting the significance of introducing physically interpretable functional priors into Bayesian PINN-based inverse problems. We also identified the contrasting advantages of FPI-BPINN and fParVI-PINN, namely flexibility and accuracy, respectively.

Designing photonic integrated circuits requires accurate electromagnetic field simulations, which remain computationally expensive even for simple device geometries. We present PIC-Flow, a generative neural surrogate that predicts electromagnetic field distributions for photonic devices given their geometry and operating wavelength as an alternative to costly finite-difference time-domain (FDTD) simulations. Our approach combines three key ideas: (i) conditional flow matching as the generative framework, learning a velocity field that transports Gaussian noise to physically valid field solutions; (ii) a real-valued U-Net operating on split real and imaginary field channels; and (iii) physics-constrained training through a Helmholtz residual loss enforcing $\nabla^2 E_z + k_0^2 \varepsilon E_z = 0$. We introduce an interface-aware masking scheme for the Helmholtz residual that excludes dielectric boundary pixels where finite-difference stencil errors dominate, yielding a physically meaningful compliance metric. The data set consists of 22,500 ground-truth FDTD simulations split evenly between multimode interferometers, Y-branches, and directional couplers at $λ=1.55\,μ$m in an 80/10/10 split between training, validation, and test sets. We evaluate ablations on the network against the held out test devices and also show that the model generalizes to held out device classes such as S-bends, tapers, and cascaded Y-branches. Rather than a drop-in replacement for FDTD, this work establishes a foundation that, with broader data coverage, more compute, and further training optimization, could scale toward broadband, device-agnostic field prediction with dramatically improved runtime for rapid design-space exploration of complex photonic devices and circuits.

Real-time supervisory control of thermal energy distribution systems requires digital twins that are accurate, interpretable, and uncertainty-aware, yet remain data and computationally efficient. High-fidelity simulations alone are costly, while purely data-driven surrogates often lack robustness. To address these challenges, this work proposes an active learning (AL) framework that couples system-level Modelica simulations with four simpler physics-informed and data-driven surrogate modeling approaches: deterministic Sparse Identification of Nonlinear Dynamics with Control (SINDyC), its probabilistic multivariate-Gaussian extension (MvG-SINDyC), feedforward neural network (FNN), and gated recurrent unit (GRU) network. Tailored to each surrogate, model-specific AL query strategies are employed, including Mahalanobis-distance sampling in coefficient space for MvG-SINDyC and error-based sampling in prediction space for SINDyC, FNN, and GRU, allowing the learning process to prioritize dynamically informative trajectories. The proposed approach is demonstrated on the glycol heat exchanger (GHX) subsystem of the Thermal Energy Distribution System (TEDS) at Idaho National Laboratory. Across key GHX outputs--the bypass mass flow rate $\dot{m}_{\mathrm{GHX}}$ and heat transfer rate $Q_{\mathrm{GHX}}$-the AL framework achieves comparable predictive accuracy using as few as one-fifth of the simulation trajectories required by random sampling. Among the evaluated surrogates, the GRU achieves the highest predictive fidelity, while SINDyC remains the most computationally efficient and interpretable. The probabilistic MvG-SINDyC surrogate further enables uncertainty quantification and exhibits the largest computational gains under AL.

In this paper, we propose Lagrangian Gaussian Processes (LGPs) for probabilistic and data-efficient learning of dynamics via discrete forced Euler-Lagrange equations. Importantly, the geometric structure of the Lagrange-d'Alembert principle, which governs the motion of dynamical systems, is preserved by construction in the absence of external forces. This allows learning physically consistent models that overcome erroneous drift in the system's energy, thereby providing stable long-term predictions. At the core of our approach lie linear operators for Gaussian process conditioning, constructed from discrete forced Euler-Lagrange equations and variational discretization schemes. Thereby and unlike prior work, the method enables learning dynamics from discrete position snapshots, i.e., without access to a system's velocities or momenta. This is particularly relevant for a large class of practical scenarios where only position measurements are available, for instance, in motion capture or visual servoing applications. We demonstrate the data-efficiency and generalization capabilities of the LGPs in various synthetic and real-world case studies, including a real-world soft robot with hysteresis. The experimental results underscore that the LGPs learn physically consistent dynamics with uncertainty quantification solely from sparse positional data and enable stable long-term predictions.

Hyperspectral in situ sensing has shown promise in retrieving aquatic biogeochemical (BGC) parameters, such as total suspended solids, dissolved organic carbon, and total chlorophyll-a, for cost-effective monitoring of coastal water quality. However, generalising such retrieval algorithms across water bodies remains challenging, as the relationship between remote sensing reflectance (Rrs) and BGC parameters can vary considerably from one region to another due to regional distinctions in environmental conditions and biogeochemistry that lead to different BGC ranges and bio-optical properties. In this study, we propose a two-stage physics-aware meta-learning framework for retrieving coastal BGC parameters from near-surface Rrs observations. In the first stage, a bio-optical forward model is used to generate a large synthetic dataset based on an in situ bio-optical spectral library with broad representativeness of Australian coastal waters. This dataset is then used to pretrain a region-agnostic base model with meta-learning, allowing the model to learn fundamental physical relationships. In the second stage, the pretrained base model is fine-tuned for specific regions with local samples. We collected in situ hyperspectral Rrs and BGC measurements from five geographically distinct sites in Australian coastal waters. Our experimental results suggest: (1) the BGC parameters and their corresponding hyperspectral Rrs signatures exhibited clear regional distinctions among the experimental sites; (2) the synthetic dataset was physically plausible and closely aligned with real-world samples in both parameter distributions and inter-parameter correlations; (3) the proposed approach outperformed five benchmark models in BGC retrieval; and (4) time series of in situ measured and model-predicted BGC parameters showed good agreement in both magnitude and temporal dynamics.

DualTCN is the first deep-learning framework for inverting time-domain marine controlled-source electromagnetic (MCSEM) transient data. Moving away from traditional subsurface discretization, the framework regresses four earth-model parameters -- $σ_1$, $σ_2$, $d_1$, $d_2$ -- and reconstructs conductivity-depth profiles using a differentiable soft-step decoder. The optimized architecture (379K parameters) features a Temporal Convolutional Network (TCN) encoder paired with a late-time branch and an auxiliary seafloor-depth head. This design achieves a 25.3% loss reduction over baseline models, with high predictive accuracy ($R^2 = 0.898$ for $σ_2$) and an inversion speed of 3.5~ms per sample on an A100 GPU. The framework demonstrates high robustness to noise through curriculum-based amplitude augmentation, maintaining a mean $\bar{R}^2$ of 0.858 at $\pm2\%$ random amplitude error, compared to $0.363$ without augmentation. DualTCN generalizes effectively to three-layer extensions (seawater/resistive layer/basement), accurately resolving basement conductivity ($R^2 \approx 0.88$), though thin-layer resolution remains a physical limitation ($R^2 \approx 0.23$). In comparative benchmarks, DualTCN significantly outperforms traditional local optimization methods like Levenberg-Marquardt and L-BFGS-B, yielding a mean $\bar{R}^2 = 0.877$ versus 0.129-0.439 for multi-start baselines, while operating at up to 21,000$\times$ lower computational cost. Finally, the framework incorporates uncertainty quantification via Monte Carlo (MC) Dropout. While well-calibrated for $σ_1$ (PICP90 = 0.944), inherent signal limitations at short offsets (200m) lead to under-coverage for $d_2$ (PICP90 = 0.572), which can be mitigated through post-hoc temperature scaling or split conformal prediction.

From neural ODEs to continuous-time machine learning, differentiable solvers allow physics, optimization, and simulation to become trainable components within deep learning systems. This has opened the path to a new generation of deep learning frameworks for scientific computing, with many promising applications still emerging. In this paper, we integrate a differentiable chemistry solver into a modified physics-informed neural network to solve parameterized reaction systems that are inherently stiff. The proposed framework introduces several key components required to overcome limitations of standard physics-informed neural networks. These include a differentiable chemistry solver, a network architecture for parameterized solutions, and residual weighting tailored to stiff reactions. We evaluate the framework on a set of differential equations related to hydrogen combustion, which include initial/boundary value problems, inverse parameter identification, and a parameterized partial differential equation. Our results highlight the ability of the proposed approach to extend physics-informed neural networks to stiff chemical systems that were previously inaccessible.

Physics-Informed Neural Networks (PINNs) often struggle to train reliably on stiff and oscillatory dynamical systems due to poor optimization conditioning. While prior work has emphasized representational remedies such as spectral parameterizations, the optimization implications of initial-condition (IC) embeddings in adaptive spectral PINNs have not been well characterized. In this work, we show that the choice of IC gating function induces explicit time-dependent gradient scaling, which interacts with spectral representations during training. Using a nonlinear stiff spring-pendulum ODE as a controlled benchmark, we compare exponential and linear IC gates in combination with fixed and adaptive Fourier spectral trunks. We observe stiffness-dependent changes in relative dominance for adaptive PINNs: at moderate stiffness ($k=20$), exponential gating often yields lower error but exhibits heterogeneous behavior across random seeds, whereas at higher stiffness ($k=60$), linear gating becomes preferable, with additional reversals observed at larger $k$. These trends hold for both relative $L^2$ error and maximum pointwise error and are confirmed by paired Wilcoxon signed-rank tests with Holm correction. Overall, our results demonstrate that IC embeddings are not a neutral design choice in PINNs: the induced gradient scaling materially shapes optimization conditioning in stiff regimes, with distinct sensitivity patterns in baseline and adaptive spectral models.

The Linear Mixing Model (LMM) dominates spectral unmixing for its simplicity, but fails under multiple scattering; existing nonlinear models compensate by applying a fixed regime uniformly across entire scenes. We propose Physics-Guided Regime Unmixing (PGRU), which estimates a pixel-wise scalar $ξ_i \in [0,1]$ from observable physical features to activate nonlinear mixing only where justified. Residuals from the Generalized Bilinear Model (GBM), the Post-Nonlinear Mixing Model (PPNM), and Hapke are combined via learned attention, yielding interpretable regime maps. Experiments on Samson, Jasper Ridge, and Urban show consistent improvements over baselines, with physical coherence $ρ> 0.90$.

This paper develops convolutional neural network (CNN) methods for simultaneous Sobolev approximation and elliptic boundary value problems on compact Riemannian manifolds. We prove approximation estimates for single- and multichannel CNNs, with rates governed by the intrinsic dimension and the smoothness gap. Motivated by elliptic stability, we propose a physics-informed CNN framework with a spectral boundary loss. The boundary residual is expanded in boundary Laplace--Beltrami eigenmodes and penalized by Sobolev trace weights, matching the natural $\mathcal H^{2s-1/2}(\partial\mathcal M^d)$ trace norm for $2s$-order elliptic problems. This avoids smooth auxiliary constructions for exact boundary enforcement and singular Sobolev--Slobodeckij double integrals, while allowing FFT-based or precomputed spectral implementations. We also derive an error decomposition separating approximation, generalization, and spectral truncation errors, showing that the proposed loss is aligned with localized fast-rate generalization analysis. Numerical experiments on the upper hemisphere and upper half-torus demonstrate improved accuracy, convergence, and stability over standard PINNs, with one to two orders of magnitude gains for high-frequency boundary data.