Neural Surrogate Modeling

Data-driven surrogate models are an alternative to numerical homogenization of heterogeneous materials. In this contribution, a supervised learning approach is presented for predicting effective Lamé parameters of hyperelastic composites from low-dimensional microstructural descriptors. The data set is based on previously published numerical homogenization results for ensembles of two-phase stochastic microstructures generated by planar Boolean models, covering variations of inclusion shape, phase contrast, and area fraction; see Brändel, Brands, Maike, Rheinbach, Schröder, Schwarz and Stoyan (2022). A neural network is trained on combinations of scalar and curve-valued statistical descriptors, including the area fraction, a derived scalar shape descriptor $τ$, the two-point correlation function $S_2(r)$, and the lineal-path function $\ell(z)$. Additional data representing limiting cases of the parameter space are incorporated to stabilize training and improve extrapolation behavior. The surrogate is evaluated by leave-one-grain-type-out cross-validation in order to assess generalization to unseen grain geometries. Numerical results demonstrate that additional descriptors can reduce relative errors. A predictor trained with $τ$ and $S_2(r)$ provides a compact representation with good quantitative accuracy and regular dense response behavior. Adding the lineal-path function $\ell(z)$ further reduces the error at the available data points, indicating that it is a promising additional descriptor; however, dense post-training response evaluations show that improved pointwise accuracy does not automatically guarantee physically admissible behavior between sampled parameter values. This motivates future work on physically constrained surrogate models, loss formulations, bounded output parametrizations, and a more systematic representation of curve-valued geometric descriptors.

The treatment of ischemic stroke using mechanical thrombectomy involves difficult decisions under intense time constraints. Numerical physics simulations can in theory inform operators to make better decisions regarding treatment approaches and device selection, but are too slow to do so in practice. In this thesis, we investigate if current machine learning based surrogates can accurately emulate these simulations in a step-by-step manner while making them significantly faster. To do this we train three surrogate models on two simulations that involve a simplified aspiration procedure, with varying levels of geometric complexity. Our results show that two of our models accurately predict singular simulation steps and provide substantial speedups, especially when combined with specific data augmentations. However, the models showed a lack of stability when emulating simulations with complex geometries over longer time periods. Overall, this work provides a foundation for future studies to develop stable methods that scale to realistic numerical physics simulations of mechanical thrombectomy.

While Model Predictive Control (MPC) provides strong stability and robustness, it imposes a significant computational burden on real-time systems. This paper investigates the application of Behavior Cloning to approximate MPC policies for the real-time control of a 3-degree-of-freedom robotic manipulator. We present a baseline controller combining Inverse Kinematics with MPC and evaluate neural network architectures, ranging from classical regression algorithms to deep learning models including Deep MLPs and RNNs, to derive computationally efficient surrogate policies. We analyze generalization capabilities, stability considerations, and the trade-offs inherent in different architectural choices. Our empirical study employs both online and offline evaluations to assess performance regarding accuracy, computational efficiency, and fidelity to the original MPC policy. Our results demonstrate that Behavior Cloning can effectively reduce the computational burden of MPC policies for 3-DOF robotic manipulators, achieving a 3x reduction in inference latency with a 84.98% success rate under relaxed tolerances. Notably, we find that static architectures outperform temporal variants, confirming the sufficiency of instantaneous state observations for this task. However, we observe a precision gap under strict tolerances, which suggest that while Behavior Cloning captures the global optimal trajectory, further research is needed to minimize terminal steady-state error.

GPU kernels are the workhorse of modern deep learning, and optimizing them (via evolutionary search or coding agents) usually requires repeated measurement on target hardware. While these measurements provide the ground-truth signal necessary for kernel search, they are costly, because each evaluation of a kernel requires compilation and repeated execution on a GPU. As improvements in LLM inference reduce the cost of writing novel kernels and LLM-driven searches scale to large search budgets, on-device evaluation becomes a bottleneck. To address this, we study how LLMs can serve as selective GPU surrogates for kernel evaluation, by forecasting the performance of proposed kernels. A useful surrogate should be accurate, and it should be selective, by knowing when it could be wrong, and deferring to the GPU. To evaluate surrogates, we measure whether their forecasts are accurate, calibrated, and practically useful for recovering fast kernels under limited GPU-measurement budgets. Next, we study whether reinforcement learning can improve forecast accuracy and confidence calibration. Our experiments demonstrate that LLMs can accurately forecast relative kernel performance, that their utility can be improved through reinforcement learning. Used inside a kernel search, the surrogate lets the search consider several times as many candidates under the same GPU evaluation budget, and that leads to finding faster kernels than an equal-budget baseline. These results suggest that LLMs can play a broader role in kernel optimization, by acting as virtual models of a GPU rather than solely as kernel generators for search.

Accurate long-range prediction of geophysical systems is difficult due to strongly nonlinear dynamics, the high computational cost of full-physics simulations, and the error accumulation that arise when one-step autoregressive surrogates are rolled out over decades. Deep neural network can serve as efficient emulators, but most are trained only for next-step prediction and often drift or become unstable as the forecast horizon grows. We propose a multi-horizon graph neural network emulator that learns state-to-state transitions from a single current time to multiple future lead times within one unified model. The physical domain is represented as a graph, where nodes correspond to spatial locations with time-varying geophysical attributes and edges encode local spatial interactions. Given the current graph state, the model predicts the future evolution of key fields, ice thickness and ice velocities at all nodes, using a shared graph backbone with separate output branches for each target variable. To improve stability, the network predicts state increments relative to the current state, which are then added back to reconstruct future states. Training jointly optimizes all lead times with a unified regression objective, and inference uses a coarse-to-fine rollout that advances with larger jumps and selectively refines with shorter jumps to reduce drift and avoid redundant computation. Experiments on multi-decadal Pine Island Glacier simulations show that our approach achieves higher long-range accuracy and improved stability than both (i) an initial-state baseline that predicts each future time directly from the starting state and (ii) a standard single-step autoregressive rollout, producing a more reliable emulator for downstream climate and sea-level studies.

Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and response properties. While the right-hand $T$-amplitudes determine the correlated wavefunction, many practically important observables additionally require the left-hand $Λ$-amplitudes. We introduce MōLe-$Λ$, an extension of Molecular Orbital Learning (MōLe) that predicts the full ground-state coupled-cluster singles and doubles (CCSD) response state by jointly learning right-hand amplitudes $(T_1,T_2)$ and left-hand amplitudes $(Λ_1,Λ_2)$ from localized Hartree--Fock molecular orbitals. Architecturally, MōLe-$Λ$ extends MōLe with $Λ_1$ and $Λ_2$ readouts that mirror the symmetry constraints of the $T_1$ and $T_2$ heads, while preserving the original equivariant orbital encoder, odd sign-equivariant decoding, locality and size-extensivity. The resulting model yields accurate CC-quality energies and forces, while simultaneously recovering dipoles, quadrupoles, polarizabilities, the electron density, and 2-electron observables such as the pair density. We show that MōLe-$Λ$ further extends the speed advantage of MōLe over full CCSD while substantially expanding the accessible properties, providing a route to wavefunction-level surrogate models for correlated quantum chemistry.

\textsc{DarkEmulator2} is a neural network emulator of the nonlinear matter power spectrum in a nine-dimensional $w_0 w_a νo \mathrm{CDM}$ parameter space, developed as the emulator component of the \textsc{Dark Quest II} (DQ2) program. It is trained on simulations generated with the \textsc{Ginkaku} code, whose numerical implementation, accuracy tests, and post-processing pipeline are described in the companion paper. The design follows a unified strategy: in addition to the cosmological parameter vector, we supplement the neural network's inputs with three families of physically motivated auxiliary quantities -- the linear matter power spectrum, descriptors of the simulation resolution, and a low-dimensional summary of the initial Gaussian random field -- that are expected to improve generalization across the parameter space. Training a single network jointly across three simulation resolution tiers allows the emulator to exploit a small number of high-resolution simulations while retaining broad coverage from lower-resolution simulations. For a $L_{\mathrm{box}}=1\,\hiGpc$ box with $N=3000^{3}$ particles, the emulator reproduces the simulated matter power spectrum to subpercent accuracy up to the particle Nyquist scale, $k_{\mathrm{Ny}}\simeq 10\,\hMpci$. The emulator remains accurate over the calibrated wavenumber range, while its highest-$k$ predictions depend on the simulation resolution and shot noise. We validate the emulator on independent test suites and, through a cross-comparison with several public emulators and widely used fitting formulas, characterize the inter-model consistency and the parameter-dependent trends in their residuals.

Many imaging problems require computing spatial transformations induced by spatially varying intensity, feature, or density fields. Canonical examples include distortion correction, deformable image registration, atlas-based segmentation, and deformation-driven image analysis. These tasks can be formulated as geometric mapping problems in which the transformation is constrained to preserve local structure, control boundary behavior, or regulate angular distortion. Such formulations typically lead to variational models, diffusion processes, or elliptic partial differential equations. However, repeatedly solving high-resolution systems becomes computationally expensive when the underlying parameter fields vary across instances. In this work, we propose a resolution-free neural surrogate for geometric parameterization and mapping problems. Given a spatially varying parameter field $p:Ω\to\mathbb{R}^m$ and query locations $\{x_i\}_{i=1}^N\subsetΩ$, the model predicts mapped locations $\{u(x_i)\}_{i=1}^N$ on arbitrary structured or unstructured point sets. To avoid dependence on a fixed grid, we use a multi-resolution geometric encoding strategy that conditions the network on coordinate-augmented samples of the parameter field. The model is trained without labeled solution data by enforcing geometry-aware constraints derived from variational energies, diffusion-based density equalization, and quasi-conformal theory. Experimental results on quasi-conformal mapping and density-equalizing mapping problems are presented to demonstrate the effectiveness of our proposed method.

World models have enabled interactive exploration of game environments and robotic manipulation, but physical engineering remains beyond their reach: real materials exhibit nonlinear constitutive laws, carry history-dependent internal state, undergo inertial dynamics, and may possess hierarchical structures spanning multiple length scales. We present LEIA (Learned Environment for Interactive Architected materials), a world model that lets engineers apply boundary conditions step by step and observe the resulting deformation and stress fields in real time. LEIA handles large three-dimensional unstructured meshes and generates autoregressive responses to user-specified loading. We introduce MicroPlate, a benchmark of architected plates spanning two regimes of microstructure modeling: architected lattices that resolve microstructure explicitly through three-dimensional geometry, and a homogeneous plate where microstructural change is modeled implicitly through internal degrees of freedom. MicroPlate is used to assess LEIA alongside four baseline methods across both regimes. Finally, we demonstrate that LEIA enables efficient candidate generation and ranking for fast surrogate-guided search for de novo designs of architected materials, with stress-accurate candidate ranking validated by finite element ground truth.

Neural surrogates promise large speedups over classical solvers for physical dynamics but fail silently at sharp dynamical events such as shocks, fronts, and contact. We present hybrid neural world models for physical dynamics: a recipe for training and deploying multi-horizon surrogates in physical state space, where a single network with continuous horizon conditioning is trained with direct supervision against textbook reference solvers to predict any future state at horizon T in one forward pass. Although no part of the training data, loss function, or architecture supervises discontinuity location, the trained surrogate encodes it implicitly, recoverable from its forward passes alone as a per-trajectory error map that concentrates on shocks, fronts, and contacts, and stays small elsewhere. The map is competitive with or better than standard label-free baselines including deep ensembles, learned error heads, gradient-magnitude indicators, and locally-adaptive conformal prediction, while using only a single trained network and requiring no calibration set or governing-equation knowledge. The recipe supports two operating points. Mode 1 runs the surrogate alone for maximum throughput, with same-hardware CPU speedups of 26x to 72x against textbook solvers on the PDE environments. Mode 2 uses the error map to gate a reference-solver fallback, deferring uncertain trajectories and roughly halving the surrogate's residual error at the default operating point. The recipe applies without modification across reaction-diffusion, compressible Euler, and rigid-body collision dynamics.

Two-phase boiling enables heat transfer rates an order of magnitude higher than single-phase cooling, but it remains difficult to model due to the strong coupling between phase change, turbulence, and transport, as well as extreme sensitivity to fluid properties and thermodynamic conditions. Existing learning-based surrogates are either condition- or fluid-specific, limiting generalization and requiring separate models. We present NUCLEUS, a mixture-of-experts model for pool boiling that replaces collections of specialized surrogates with a single architecture. NUCLEUS combines neighborhood attention, signed distance field reinitialization for interface consistency, and expert routing that exhibits emergent specialization across distinct boiling dynamics. Trained on high-fidelity simulations of pool boiling, NUCLEUS jointly models saturated and subcooled boiling across three fluid classes (dielectrics, refrigerants, and cryogens), resolving failure modes of prior models on extreme fluids. We show that expert routing exhibits coherent spatial structure and specialization without explicit supervision. Quantitatively, NUCLEUS matches or exceeds baselines while maintaining physical consistency across heterogeneous boiling configurations. We also show zero-shot and few-shot generalization capabilities on downstream tasks such as a new fluid (Opteon 2P50 developed for immersion cooling). These results demonstrate that mixture-of-experts models are a scalable pathway toward unified surrogate modeling of boiling dynamics and lay the groundwork for broader generalization across scientific ML.

Low-thrust trajectory design relies heavily on repeated evaluations of fuel consumption and transfer feasibility, which require expensive optimal control solutions. In this work, we show these quantities can be accurately approximated by machine learning surrogates, enabling fast and scalable evaluation across a wide range of scenarios. By increasing both dataset size and model capacity, we observe that low-thrust trajectory optimization follows a scaling law, with performance improving linearly with the logarithm of training data and network parameters, and no evidence of saturation within the explored regime. Guided by this observation, we construct a large-scale dataset using the proposed homotopy-ray strategy tailored to mission design requirements. A key is the introduction of a self-similar transformation, which allows generalization across semi-major axes, inclinations, and central bodies avoiding retraining. As a result, the same neural approximator can be applied to diverse orbital environments and mission classes. The proposed models accurately predict optimal fuel consumption and minimum transfer time for single- and multi-revolution transfers. Their performance and generalization are demonstrated on a public dataset, a multi-asteroid flyby problem from the Global Trajectory Optimization Competition, and an asteroid rendezvous mission design. The models and datasets are released as open-source to support the space community.

Generative models have emerged as a powerful paradigm for solving physics systems and modeling complex spatiotemporal dynamics. However, achieving high physical accuracy without incurring high computational cost remains a fundamental challenge, as existing approaches face a critical speed-fidelity trade-off. In this work, we introduce Recursive Flow Matching (RecFM), a generative framework for forecasting complex spatiotemporal dynamics. RecFM enforces self-consistency to align trajectories across discretization scales, reducing discretization errors and improving performance across metrics for physics-based tasks. To our knowledge, this is the first method to achieve high-fidelity one- and few-step (2-4 step) dynamic generation for scientific systems with performance comparable to state-of-the-art multi-step solvers. Across challenging scientific benchmarks, RecFM achieves up to a 20$\times$ speedup over leading diffusion-based emulators while improving predictive accuracy. Furthermore, RecFM reduces mean squared error by over 15% compared to vanilla flow matching, offering a scalable and efficient solution for real-time scientific emulation.

Learned physics simulators are often evaluated by one-step or short-horizon prediction error, but these metrics can miss failures in temporal composition and long-horizon rollout. For autonomous, state-complete systems, exact solution maps satisfy a semigroup law: direct evolution over $s+t$ should agree with evolution over $s$ followed by $t$. We propose normalized semigroup error as a post hoc, model-agnostic diagnostic comparing these direct and composed learned predictions. On one-dimensional heat and Burgers dynamics with time-conditioned ConvNet and FNO baselines, semigroup error is positively associated with rollout degradation, with trajectory-level Spearman correlation $ρ= 0.635$ and $95$ CI $[0.621, 0.649]$. Semigroup regularization has mixed effects, supporting semigroup consistency primarily as an evaluation diagnostic rather than a universally beneficial training objective.

Bayesian inverse design provides a principled framework for inferring aerodynamic geometries from sparse flow observations while quantifying uncertainty. However, its practical use in computational fluid dynamics (CFD) is severely limited by the cost of repeated high-fidelity simulations required for gradient-based Markov chain Monte Carlo (MCMC) sampling. While surrogate models are commonly proposed to reduce this cost, their effect on posterior geometry and uncertainty, especially for shock-dominated flows, remains poorly understood. In this work, we demonstrate that neural operator surrogates can be embedded directly within the MCMC inference loop while preserving posterior structure. Using a fully Bayesian inverse formulation of quasi-one-dimensional nozzle flow, we demonstrate that geometry parameterization plays a decisive role in identifiability and posterior conditioning, with cubic B-splines yielding stable and physically meaningful uncertainty estimates. Building on this formulation, a Deep Operator Network trained on CFD-generated data is substituted for the CFD solver within a No-U-Turn Sampler, while keeping the likelihood model, priors, and sampling configuration unchanged. Across sparse to fully observed regimes, surrogate-based inference reproduces the posterior geometry and uncertainty trends of the CFD reference. As a result of surrogate integration, total inference time is reduced to under one second, corresponding to a speedup exceeding three orders of magnitude. In addition, a direct inverse neural operator is examined as a deterministic alternative for inverse design, enabling single-shot geometry reconstruction without posterior sampling. These results demonstrate that neural operator-accelerated Bayesian inference enables practical, uncertainty-aware inverse design workflows for aerodynamic applications.

Ocean general circulation models (OGCMs) are essential to climate science but computationally expensive, limiting ensemble size and forcing scenarios. Neural emulators promise orders-of-magnitude speedups, yet existing ocean emulators have not combined fine spatial resolution with multi-year autoregressive rollouts. Samudra, the first autoregressive neural ocean emulator to produce multi-decade global rollouts, is limited to $1^\circ$ resolution and exhibits two long-horizon failure modes: \emph{variance collapse}, the loss of temporal variability, and \emph{imprinting artifacts}, in which velocity patterns leak into deep-ocean fields. We present Samudra 2, which introduces a wider U-Net backbone with modified ConvNeXt-style blocks and a reduced block-internal expansion factor, together with a dynamic loss that reweights output channels according to their prediction errors, strengthening gradients for slow-evolving deep-ocean fields. At $1^\circ$, Samudra 2 increases upper-ocean global-mean temperature $R^2$ from 0.56 to 0.87 and reduces deep-ocean temperature error by roughly sevenfold. The same architecture scales to $1/2^\circ$ and $1/4^\circ$ over approximately 8-year autoregressive rollouts, recovering mesoscale eddies and sharp western boundary currents. Running on a single GPU, Samudra 2 enables larger ensembles for sea-level projections, ocean heat uptake, and climate variability studies. All artifacts are publicly available: project page, code, checkpoints, documentation.

We introduce "Courant", a Perceiver-based encoder-processor-decoder surrogate model that has latent features exhibiting adaptive specialization and local support in the physical space, enabling functionality akin to an adaptive hp-refinement scheme, an attribute that is highly desirable in traditional numerical solvers and scientific machine learning broadly. The proposed architecture combines a shared random Fourier feature coordinate embedding, state-adapted latent queries, and a light-weight decoder. Courant is trained end-to-end with steady or transient simulation data and only a standard L_2 prediction loss in the physical space, achieving competitive accuracy on benchmarks. We demonstrate that Courant's inductive biases yield latents that are interpretable by design: they develop multiscale geometric specialization in the simulation domain and track coherent structures in the time-dependent case, acting analogously to time-evolving spatial basis functions and allowing for decoding a compact, geometry-anchored, partition-of-unity-like decomposition of the simulated field.

Temporal surrogate models are effective for predicting chaotic dynamical systems where computational cost can be prohibitive. Several deep neural network architectures can be used for such purposes. In this work, a few commonly used architectures are compared using a common training protocol. The objective is to fairly assess the impact of model architectures for long-horizon prediction stability. Experiments are carried out for three problems, the double pendulum, the Kuramoto-Sivashinsky equations, and the Kolmogorov flow. The experiments are carried out with matching model capacity. Analysis is also carried out for a scenario where each model is individually optimized. It is observed that in both scenarios, the models exhibit categorical differences in long-horizon rollouts. For a concrete quantification, stepwise error injections and perturbation amplifications are analyzed using metrics such as local jacobian, relative one-step bias, and finite-time Lyapunov growth. Additionally, an attractor analysis is also conducted to assess how well the learned models replicate the underlying system geometry. An ablation study to isolate the impact of each component of a continuous-update architecture is also carried out. It is concluded that models that having integrator-like updates show lower bias and perturbation amplification yielding stable long-horizon rollout and more accurate predictions.

This work presents a high-fidelity computational fluid dynamics (CFD) and data-driven modeling framework for assembly-level flow characterization in a four-loop pressurized water reactor (PWR). A full lower-plenum and core-inlet domain was constructed using publicly available geometry and operating conditions, enabling transient simulations with pump-induced swirl boundary conditions. The results show that cold-leg swirl and lower-plenum transport generate strongly heterogeneous assembly-wise inlet flow distributions, particularly near the lower core region, while axial resistance and mixing progressively homogenize the flow at higher elevations. These physics-informed datasets were subsequently used to evaluate machine learning (ML) applications for partial field reconstruction and short-term autoregressive prediction. A 3D convolutional-based inpainting model successfully recon-structed missing assembly-level mass flow rates from partial observations, with errors concentrated in the highly turbulent base (bottom) layer and diminishing significantly in upper layers. Comparative analysis across multiple ML models demon-strates that spatially aware architectures, particularly ConvLSTM, significantly outperform sequence-based (LSTM) and operator-learning (DeepONet) approaches by effectively capturing coupled spatio-temporal dynamics. The study also high-lights key challenges, including the sensitivity of inlet flow predictions to turbulence and mesh resolution, as well as the absence of full-scale experimental validation data. Despite these limitations, the results remain consistent with expected physical behavior. Overall, this work establishes high-fidelity CFD as a critical foundation for developing data-driven surrogates, sparse sensing strategies, and future multiphysics coupling frameworks.

In reactor physics, neutronics can be treated with different fidelity levels, according to the needs of the user. On one hand, the precise modeling of neutrons' behaviour in reactor physics is often expensive and time-consuming due to the high computational costs to numerically solve the Boltzmann transport equation. Conversely, by adopting suitable assumptions, such as the SP$_N$, diffusion theory, and point kinetics, it is possible to generate efficiently low-fidelity data. From the perspective of surrogate models, this computational limitation translates into a scarcity of high-fidelity data and a significant amount of low-fidelity data. Given this difference in fidelity levels, it would be interesting to develop a suitable procedure to map low-fidelity models towards higher fidelity models; for instance, one could obtain the solution to a multi-group diffusion equation starting from time-series data obtained from a point kinetics model. Indeed, this work investigates this possibility by leveraging multi-fidelity information with Shallow Recurrent Decoders, a novel machine learning architecture able to map time-series observations to the full state of the reactor. This technique has been designed to use local or global measurements as input and map their temporal trajectories to the high-dimensional state; by the same logic, in principle, this architecture can also be used when the input is formed by the solution of a lumped model. This work applies this idea to a benchmark reactor geometry, mapping the point kinetics model to the diffusion solution under various input conditions, with much less computational costs.

Developing constitutive models that capture how materials deform under load traditionally requires years of specialized expertise in continuum mechanics, machine learning, and scientific programming. Large language models (LLMs) have recently been shown to lower this barrier by generating constitutive models on demand, but existing single-agent pipelines lack systematic checks that the resulting models respect fundamental physical laws. To close this gap, we introduce the first multi-agent LLM-driven approach for constitutive model generation: a Creator agent proposes a model tailored to the data, while an Inspector agent critically audits each proposal against nine physical constraints and returns it for refinement whenever a violation is detected. We demonstrate this concept with constitutive artificial neural networks (CANNs) and benchmark it on brain tissue and rubber as isotropic materials, and on porcine skin tissue as a transversely isotropic material with a preferred fiber direction, using two different LLM backbones (Claude Opus 4.7 and Kimi K2.5). Whether a generated model satisfies the physical constraints is assessed numerically, by probing each constraint across a broad sample of deformation states, rotations, and perturbation directions. Adding the Inspector raises the share of exported models that pass all these checks from 90% to 95% for Opus and from 47% to 60% for Kimi. In addition, the generated models are on par with or even surpass expert-designed models in accuracy, extrapolate reliably beyond the training data, and generalize remarkably well to unseen loading paths. Separating generation from inspection thus turns LLM-driven constitutive modeling into a substantially more trustworthy process. The paradigm is deliberately technique-agnostic...

In this paper, we introduce the first machine learning framework for predicting optimal processing times in Single-Level Tree Network (SLTN) architectures for the Divisible Load Theory (DLT) paradigm. Using a feedforward neural network(FNN) with 16 engineered features, we train a model on 100,000 synthetically generated configurations to predict optimal processing times without explicit formulation of DLT equations. The model achieves 97-99% accuracy (R-square factor) with mean absolute percentage error of 1-5%, demonstrating that neural networks can effectively learn complex load distribution relationships. Feature importance analysis reveals that the model implicitly captures DLT mathematical structure, including load conservation and simultaneous finishing constraints. With inference times under 1 millisecond, the approach serves as a viable option over traditional DLT computation, enabling applications in real-time scheduling, design space exploration, and cloud resource allocation. The method generalizes well across diverse system configurations (n=3 to 20, load size =1 to 100 GB) with consistent accuracy, though performance degrades slightly for very large or highly heterogeneous systems. This work demonstrates the feasibility of using machine learning to accelerate distributed computing optimization while maintaining near-optimal accuracy.

Fast and reliable optimal power flow (OPF) approximation is important for power system operation, yet heterogeneous OPF graph models are often evaluated either with architecture-specific implementations or on limited training corpora. This paper presents a large-scale heterogeneous graph-learning workflow, built on HydraGNN, for data-driven OPF surrogate modeling and graph foundation-model (GFM) development. The workflow preserves buses, generators, loads, shunts, alternating-current (AC) lines, transformers, and device-to-bus relations and provides a common implementation for distributed preprocessing, multi-graphics-processing-unit (GPU) training, hyperparameter optimization (HPO), and downstream adaptation. Using approximately three million heterogeneous graphs from ten Power Grid Library for Benchmarking AC Optimal Power Flow Algorithms (PGLib-OPF) cases spanning 14 to 13,659 buses, we compare six heterogeneous graph neural network (GNN) families under a common HPO campaign on Frontier, resulting in two compact HeteroSAGE and HeteroHEAT models (~1.6-1.7 million parameters) that achieve the lowest observed validation MSE. Strong and weak scaling using up to 1,024 Frontier nodes show that 256 nodes (corresponding to 1,024 AMD MI250X GPUs) provides the best time-to-solution balance for the measured workload. Two downstream tasks evaluate task adaptation on the IEEE 118-bus case: a classification task to distinguish nominal operating conditions from artificially generated extreme-overload conditions and N-1 single-component-outage regression to predict bus voltage magnitude and phase angle. Partial fine-tuning provides the strongest balance between predictive performance and computational requirements.

This work explores a dynamics-informed Temporal Fusion Transformer (TFT) as a data-driven surrogate for computationally intensive Earth system simulations. Focusing on multivariate time series describing global ocean transport, we demonstrate the surrogate's ability to forecast tip events across thousands of time steps. The data involve up to 21 non-stationary time series in addition to static covariates describing free parameters and initial conditions. Modifications to the architecture and objective function yield a surrogate that anticipates the timing of Atlantic and Pacific collapses to high fidelity and captures the stochastic uncertainty in transition timing across ensemble predictions. The learned surrogate achieves a 465x computational speedup over the numerical simulator while maintaining differentiability with respect to parameters and initial conditions.

Continuum robots enable dexterous manipulation in constrained environments, but require accurate and efficient models for real-time manipulation and control. Traditional physics-based models can be computationally expensive and may suffer from inaccuracies due to unmodeled effects, while current learning-based methods often generalize poorly beyond the specific robot on which they are trained. We present a formulation of surrogate modeling for tendon-driven continuum robots as an operator learning problem that maps robot design parameters and tendon actuation inputs to resulting configurations. This formulation enables a single trained model to generalize across a large class of robot designs. We develop four novel neural operator architectures--two based on Deep Operator Networks (DeepONets) and two based on Fourier Neural Operators (FNOs)--and train them on simulation data to predict robot configurations. All architectures achieve good accuracy while allowing for fast and accurate generalization across designs. Our results demonstrate that operator learning provides an effective and generalizable surrogate for continuum robot mechanics in the design space, enabling fast modeling for control, planning, and design optimization in surgical and industrial applications.

Inferring unknown initial states in shock-dominated compressible flows from sparse and noisy measurements is a challenging ill-posed inverse problem due to nonlinear wave interactions and limited sensing. In this work, we develop a non-intrusive reduced-order modeling framework for efficient Bayesian initial-state inversion with uncertainty quantification. The framework combines a convolutional autoencoder with a learned latent-space forward operator. The autoencoder compresses high-dimensional flow fields into a compact nonlinear latent representation, while the forward operator predicts final-time latent states from encoded initial conditions. This AE-ROM surrogate enables rapid forward evaluations and is embedded within a No-U-Turn Sampler (NUTS) for posterior exploration. The framework is demonstrated using 500 high-fidelity Sod shock tube simulations generated through Latin hypercube sampling and solved using a fifth-order WENO scheme. The inverse problem seeks to recover unknown left and right density and pressure states from sparse noisy observations of final-time density and pressure fields. Results show that the AE-ROM accurately reconstructs key shock-tube structures, including the rarefaction wave, contact discontinuity, and shock front. A latent dimension of 32 provides an effective balance between reconstruction accuracy and reduced-space compactness, while 250 training simulations are sufficient for accurate reconstruction. Increasing observation density significantly contracts posterior uncertainty, reducing the mean posterior standard deviation by approximately 78% for density and 76% for pressure. Overall, the proposed framework provides a computationally efficient and uncertainty-aware approach for inverse analysis of shock-dominated flows, with potential extensions to multidimensional compressible-flow and digital-twin applications.

Autonomous ground vehicles operating in shallow water or flood-prone terrains require dynamic models that account for hydrodynamic forces. However, the simulation and planning tools currently available either lack the physical fidelity or are too computationally expensive to run in real time. This work presents a per-surface neural network surrogate that bridges this gap by predicting geometry-resolved hydrodynamic forces at real-time rates, trained entirely on high-fidelity CFD data from two geometrically distinct vehicles. A vehicle specific Signed Distance Field (SDF) provides per-surface submergence inputs, allowing the model to resolve how loading varies with vehicle geometry, depth, and flow direction. On held-out CFD data, the surrogate achieves a longitudinal-force symmetric MAPE (sMAPE) of 13% and a vertical-force sMAPE of 3-12%, with inference running under 0.9,ms per sample. To evaluate the model under real-world conditions, water wading trials of a full-scale vehicle at different submersion depths are used. Motion capture derived kinematics serve as the surrogate inputs, and the resulting predictions are tested to reproduce known physical relationships between force, speed, and depth. The predicted drag follows quadratic speed scaling ($R^2 \geq 0.97$) and the buoyancy intercepts scale linearly with depth ($R^2 = 0.973$). Neither relationship is encoded in the model training loss, both emerge from the per-surface architecture summing individually predicted surface forces. The resulting framework provides a pathway for embedding physically grounded hydrodynamics into the simulation and planning loops that autonomous ground vehicles depend on in amphibious environments.

Signal integrity (SI) analysis in printed circuit board (PCB) interconnects faces increasing complexity due to diverse integrated circuit (IC) buffer technologies, varying operating conditions, and manufacturing tolerances. Existing machine learning (ML) surrogate models for predicting SI metrics such as the inner eye contour, eye-height (EH), eye-width (EW), and transient waveform features typically rely on fixed buffer parameters, requiring costly new data generation and retraining cycles for every technology shift. This paper introduces a buffer-parameterized ML surrogate modeling methodology capable of handling cross-technology variations without retraining by treating IC buffer characteristics, e.g., clock frequency, supply voltage, rise/fall times, jitter, and internal resistors and capacitors, as dynamic model inputs alongside PCB parameters. To identify the optimal surrogate architecture for this high-dimensional space, a comprehensive benchmarking study compares tree-based methods (RFR/GBM), kernel methods (SVR/KRR), Gaussian process regression (GPR), and neural networks. The framework is subsequently validated on a complex interconnect with 44 design parameters. Results show that while anisotropic GPR excels in low-data regimes, neural networks heavily outperform other models on large datasets. Finally, the practical value of the ML surrogate models is demonstrated through a cross-technology design space exploration and optimization scenario, showcasing massive computational speedups for eye mask compliance checking compared to simulation.

Global climate models are essential tools to simulate past and potential future pathways of climate change, as well as associated climate impacts. Shared Socioeconomic Pathways (SSPs) describe a range of future scenarios of global economic and demographic development. These SSPs are intrinsically linked to changes in climate forcings -- the external drivers, such as greenhouse gas and aerosol emissions, which change Earth's energy balance over time. These forcings act as boundary conditions in Earth System Models (ESM), providing insight into the potential climatic impacts of each SSP. Running an ESM, however, is extremely computationally expensive, conflicting with the need for large ensemble runs to provide robust estimates in the presence of internal variability and scenario uncertainty. Machine Learning emulators provide a promising avenue towards fast and cheap scenario generation, but until recently lacked uncertainty quantification and the ability to condition on external forcings. Here, we build upon recent work and extend it by training on multiple SSPs. We successfully generate scenarios of IPSL -- CM6A -- LR unseen during training and remain physically consistent with the underlying climate model, even under strong extrapolation scenarios. Our emulator is validated against MESMER -- M, a statistical emulator of land surface temperature. Our research demonstrates that our model, ArchesClimate -- SSP, does not simply imitate scenarios seen during training, but is actually capable of modeling the response of a climate state to diverse forcings. This is an important step towards reliable and rapid climate model scenario generation.

A diffusion model trained on Hamiltonian trajectories can achieve rollout MSE near $10^{-3}$, but the standard deviation of its energy over time is between 7500 and 36000 times larger than the ground-truth energy standard deviation, indicating a failure to preserve conservation laws. This gap motivates our central question of whether neural networks can learn or select globally conserved quantities from physical trajectories. We investigate this across three Hamiltonian systems: projectile motion, pendulum, and spring-mass. We use a structured $T(v)+V(q)$ energy model, a black-box Conservation Discovery Network (CDN), a polynomial CDN, and a conditional diffusion baseline. The structured network reaches $R^2 \geq 0.9999$ against analytical energy on clean data, while the black-box CDN reaches $R^2 \geq 0.996$ when trained with temporal consistency plus a small alignment loss to analytical energy at $t=0$ ($λ_{\mathrm{align}}=0.2$). With $λ_{\mathrm{align}}=0$, CDN Pearson $R^2$ collapses on pendulum and spring-mass ($< 10^{-3}$), showing that temporal consistency alone is not enough to reliably identify the true energy. Under $1\%$ additive Gaussian noise, the CDN outperforms the structured model on the projectile and spring-mass systems, suggesting that the CDN may be more robust to noisy inputs in this setting. However, the polynomial CDN is sensitive to training configuration: it achieves $R^2=0.78$ under a short training schedule on the pendulum system, but reaches $R^2=0.9998$ with more training time and data, regardless of whether noise is added.