Neural Surrogate Modeling

High stress occurs when 3D heterogeneous IC packages are subjected to thermal cycling at extreme temperatures. Stress mainly occurs at the interface between different materials. We investigate stress image using latent space representation which is based on using deep generative model (DGM). However, most DGM approaches are unsupervised, meaning they resort to image pairing (input and output) to train DGM. Instead, we rely on a recent boundary-decoder (BD) net, which uses boundary condition and image pairing for stress modeling. The boundary net maps material parameters to the latent space co-shared by its image counterpart. Because such a setup is dimensionally wise ill-posed, we further couple BD net with deep clustering. To access the performance of our proposed method, we simulate an IC chip dataset comprising of 1825 stress images. We compare our new approach using variants of BD net as well as a baseline approach. We show that our approach is able to outperform all the comparison in terms of train and test error reduction.

Agent-based epidemic models (ABMs) encode behavioral and policy heterogeneity but are too slow for nightly hospital planning. We develop county-ready surrogates that learn directly from exascale ABM trajectories using Universal Differential Equations (UDEs): mechanistic SEIR-family ODEs with a neural-parameterized contact rate $κ_φ(u,t)$ (no additive residual). Our contributions are threefold: we adapt multiple shooting and an observer-based prediction-error method (PEM) to stabilize identification of neural-augmented epidemiological dynamics across intervention-driven regime shifts; we enforce positivity and mass conservation and show the learned contact-rate parameterization yields a well-posed vector field; and we quantify accuracy, calibration, and compute against ABM ensembles and UDE baselines. On a representative ExaEpi scenario, PEM-UDE reduces mean MSE by 77% relative to single-shooting UDE (3.00 vs. 13.14) and by 20% relative to MS-UDE (3.75). Reliability improves in parallel: empirical coverage of ABM $10$-$90$% and $25$-$75$% bands rises from 0.68/0.43 (UDE) and 0.79/0.55 (MS-UDE) to 0.86/0.61 with PEM-UDE and 0.94/0.69 with MS+PEM-UDE, indicating calibrated uncertainty rather than overconfident fits. Inference runs in seconds on commodity CPUs (20-35 s per $\sim$90-day forecast), enabling nightly ''what-if'' sweeps on a laptop. Relative to a $\sim$100 CPU-hour ABM reference run, this yields $\sim10^{4}\times$ lower wall-clock per scenario. This closes the realism-cadence gap, supports threshold-aware decision-making (e.g., maintaining ICU occupancy $<75$%), preserves mechanistic interpretability, and enables calibrated, risk-aware scenario planning on standard institutional hardware. Beyond epidemics, the ABM$\to$UDE recipe provides a portable path to distill agent-based simulators into fast, trustworthy surrogates for other scientific domains.

Solving the alternating current power flow equations in real time is essential for secure grid operation, yet classical Newton-Raphson solvers can be slow under stressed conditions. Existing graph neural networks for power flow are typically trained on a single system and often degrade on different systems. We present PowerModelsGAT-AI, a physics-informed graph attention network that predicts bus voltages and generator injections. The model uses bus-type-aware masking to handle different bus types and balances multiple loss terms, including a power-mismatch penalty, using learned weights. We evaluate the model on 14 benchmark systems (4 to 6,470 buses) and train a unified model on 13 of these under N-2 (two-branch outage) conditions, achieving an average normalized mean absolute error of 0.89% for voltage magnitudes and R^2 > 0.99 for voltage angles. We also show continual learning: when adapting a base model to a new 1,354-bus system, standard fine-tuning causes severe forgetting with error increases exceeding 1000% on base systems, while our experience replay and elastic weight consolidation strategy keeps error increases below 2% and in some cases improves base-system performance. Interpretability analysis shows that learned attention weights correlate with physical branch parameters (susceptance: r = 0.38; thermal limits: r = 0.22), and feature importance analysis supports that the model captures established power flow relationships.

Neural simulators promise efficient surrogates for physics simulation, but scaling them is bottlenecked by the prohibitive cost of generating high-fidelity training data. Pre-training on abundant off-the-shelf geometries offers a natural alternative, yet faces a fundamental gap: supervision on static geometry alone ignores dynamics and can lead to negative transfer on physics tasks. We present GeoPT, a unified pre-trained model for general physics simulation based on lifted geometric pre-training. The core idea is to augment geometry with synthetic dynamics, enabling dynamics-aware self-supervision without physics labels. Pre-trained on over one million samples, GeoPT consistently improves industrial-fidelity benchmarks spanning fluid mechanics for cars, aircraft, and ships, and solid mechanics in crash simulation, reducing labeled data requirements by 20-60% and accelerating convergence by 2$\times$. These results show that lifting with synthetic dynamics bridges the geometry-physics gap, unlocking a scalable path for neural simulation and potentially beyond. Code is available at https://github.com/Physics-Scaling/GeoPT.

Accurately modeling the spatio-temporal dynamics of blast wave propagation remains a longstanding challenge due to its highly nonlinear behavior, sharp gradients, and burdensome computational cost. While machine learning-based surrogate models offer fast inference as a promising alternative, they suffer from degraded accuracy, particularly evaluated on complex urban layouts or out-of-distribution scenarios. Moreover, autoregressive prediction strategies in such models are prone to error accumulation over long forecasting horizons, limiting their robustness for extended-time simulations. To address these limitations, we propose RGD-Blast, a robust and generalizable deep surrogate model for high-fidelity, long-term blast wave forecasting. RGD-Blast incorporates a multi-scale module to capture both global flow patterns and local boundary interactions, effectively mitigating error accumulation during autoregressive prediction. We introduce a dynamic-static feature coupling mechanism that fuses time-varying pressure fields with static source and layout features, thereby enhancing out-of-distribution generalization. Experiments demonstrate that RGD-Blast achieves a two-order-of-magnitude speedup over traditional numerical methods while maintaining comparable accuracy. In generalization tests on unseen building layouts, the model achieves an average RMSE below 0.01 and an R2 exceeding 0.89 over 280 consecutive time steps. Additional evaluations under varying blast source locations and explosive charge weights further validate its generalization, substantially advancing the state of the art in long-term blast wave modeling.

Accurate long-horizon prediction of spatiotemporal fields on complex geometries is a fundamental challenge in scientific machine learning, with applications such as additive manufacturing where temperature histories govern defect formation and mechanical properties. High-fidelity simulations are accurate but computationally costly, and despite recent advances, machine learning methods remain challenged by long-horizon temperature and gradient prediction. We propose a deep learning framework for predicting full temperature histories directly on meshes, conditioned on geometry and process parameters, while maintaining stability over thousands of time steps and generalizing across heterogeneous geometries. The framework adopts a temporal multiscale architecture composed of two coupled models operating at complementary time scales. Both models rely on a latent recurrent graph neural network to capture spatiotemporal dynamics on meshes, while a variational graph autoencoder provides a compact latent representation that reduces memory usage and improves training stability. Experiments on simulated powder bed fusion data demonstrate accurate and temporally stable long-horizon predictions across diverse geometries, outperforming existing baseline. Although evaluated in two dimensions, the framework is general and extensible to physics-driven systems with multiscale dynamics and to three-dimensional geometries.

The energy management problem in the context of smart grids is inherently complex due to the interdependencies among diverse system components. Although Reinforcement Learning (RL) has been proposed for solving Optimal Power Flow (OPF) problems, the requirement for iterative interaction with an environment often necessitates computationally expensive simulators, leading to significant sample inefficiency. In this study, these challenges are addressed through the use of Physics-Informed Neural Networks (PINNs), which can replace conventional and costly smart grid simulators. The RL policy learning process is enhanced so that convergence can be achieved in a fraction of the time required by the original environment. The PINN-based surrogate is compared with other benchmark data-driven surrogate models. By incorporating knowledge of the underlying physical laws, the results show that the PINN surrogate is the only approach considered in this context that can obtain a strong RL policy even without access to samples from the true simulator. The results demonstrate that using PINN surrogates can accelerate training by 50% compared to RL training without a surrogate. This approach enables the rapid generation of performance scores similar to those produced by the original simulator.

Accurate, real-time, yet non-destructive estimation of internal states in lithium-ion batteries is critical for predicting degradation, optimizing usage strategies, and extending operational lifespan. Here, we introduce PINEAPPLE (Physics-Informed Neuro-Evolution Algorithm for Prognostic Parameter inference in Lithium-ion battery Electrodes), a novel framework that integrates physics-informed neural networks (PINNs) with an evolutionary search algorithm to enable rapid, scalable, and interpretable parameter inference with potential for application to next-generation batteries. The meta-learned PINN utilizes fundamental physics principles to achieve accurate zero-shot prediction of electrode behavior with test errors below 0.1$\%$ while maintaining an order-of-magnitude speed-up over conventional solvers. PINEAPPLE demonstrates robust parameter inference solely from voltage-time discharge curves across multiple batteries from the open-source CALCE repository, recovering the evolution of key internal state parameters such as Li-ion diffusion coefficients across usage cycles. Notably, the inferred cycle-dependent evolution of these parameters exhibit consistent trends across different batteries without any customized degradation physics-embedded heuristic, highlighting the effective regularizing effect and robustness that can be conferred through incorporation of fundamental physics in PINEAPPLE. By enabling computationally efficient, real-time parameter estimation, PINEAPPLE offers a promising route towards the non-destructive, physics-based characterization of inter-cell and intra-cell variability of battery modules and battery packs, thereby unlocking new opportunities for downstream on-the-fly needs in next-generation battery management systems such as individual cell-scale state-of-health diagnostics.

This work formulates and solves optimization problems to generate input points that yield high errors between a neural network's predicted AC power flow solution and solutions to the AC power flow equations. We demonstrate this capability on an instance of the CANOS-PF graph neural network model, as implemented by the PF$Δ$ benchmark library, operating on a 14-bus test grid. Generated adversarial points yield errors as large as 3.7 per-unit in reactive power and 0.08 per-unit in voltage magnitude. When minimizing the perturbation from a training point necessary to satisfy adversarial constraints, we find that the constraints can be met with as little as an 0.04 per-unit perturbation in voltage magnitude on a single bus. This work motivates the development of rigorous verification and robust training methods for neural network surrogate models of AC power flow.

Physics-governed models are increasingly paired with machine learning for accelerated predictions, yet most "physics--informed" formulations treat the governing equations as a penalty loss whose scale and meaning are set by heuristic balancing. This blurs operator structure, thereby confounding solution approximation error with governing-equation enforcement error and making the solving and learning progress hard to interpret and control. Here we introduce the Neural Basis Method, a projection-based formulation that couples a predefined, physics-conforming neural basis space with an operator-induced residual metric to obtain a well-conditioned deterministic minimization. Stability and reliability then hinge on this metric: the residual is not merely an optimization objective but a computable certificate tied to approximation and enforcement, remaining stable under basis enrichment and yielding reduced coordinates that are learnable across parametric instances. We use advective multiscale Darcian dynamics as a concrete demonstration of this broader point. Our method produce accurate and robust solutions in single solves and enable fast and effective parametric inference with operator learning.

Accurate, high-performance radio-frequency (RF) filter circuits are ubiquitous in radio-frequency communication and sensing systems for accepting and rejecting signals at desired frequencies. Conventional RF filter design process involves manual calculations of design parameters, followed by intuition-guided iterations to achieve the desired response for a set of filter specifications. This process is time-consuming due to time- and resource-intensive electromagnetic simulations using full-wave numerical PDE solvers. This process is also highly sensitive to domain expertise and requires many years of professional training. To address these bottlenecks, we propose an automatic RF filter circuit design tool using neural simulator and reinforcement learning. First, we train a neural simulator to replace the PDE electromagnetic simulator. The neural-network-based simulator reduces each of the simulation time from 4 minutes on average to less than 100 millisecond while maintaining a high precision. Such dramatic acceleration enable us to leverage deep reinforcement learning algorithm and train an amortized inference policy to perform automatic design in the imagined space from the neural simulator. The resulted automatic circuit-design agent achieves super-human design results. The automatic circuit-design agent also reduces the on-average design cycle from days to under a few seconds. Even more surprisingly, we demonstrate that the neural simulator can generalize to design spaces far from the training dataset and in a sense it has learned the underlying physics--Maxwell equations. We also demonstrate that the reinforcement learning has discovered many expert-like design intuitions. This work marks a step in using neural simulators and reinforcement learning in RF circuit design and the proposed method is generally applicable to many other design problems and domains in close affinity

Accurate modeling of Short Fiber Reinforced Composites (SFRCs) remains computationally expensive for full-field simulations. Data-driven surrogate models using Artificial Neural Networks (ANNs) have been proposed as an efficient alternative to numerical modeling, where Recurrent Neural Networks (RNNs) are increasingly being used for path-dependent multiscale modeling by predicting the homogenized response of a Representative Volume Element (RVE). However, recently, transformer models have been developed and they offer scalability and efficient parallelization, yet have not been systematically compared with RNNs in this field. In this study, we perform a systematic comparison between RNNs and transformer models trained on sequences of homogenized response of SFRC RVEs. We study the effect on two types of hyperparameters, namely architectural hyperparameters (such as the number of GRU layers, hidden size, number of attention heads, and encoder blocks) and training hyperparameters (such as learning rate and batch size). Both sets of hyperparameters are tuned using Bayesian optimization. We then analyze scaling laws with respect to dataset size and inference accuracy in interpolation and extrapolation regimes. The results show that while transformer models remain competitive in terms of accuracy on large datasets, the RNNs demonstrate better accuracy on small datasets and show better extrapolation performance. Furthermore, under extrapolation, there is a clear difference, where the RNN remains accurate, while the transformer model performs poorly. On the other hand, the transformer model is 7 times faster at inference, requiring 0.5 ms per prediction compared to the 3.5 ms per prediction for the RNN model.

Implicit Neural Representations (INRs) have emerged as promising surrogates for large 3D scientific simulations due to their ability to continuously model spatial and conditional fields, yet they face a critical fidelity-speed dilemma: deep MLPs suffer from high inference cost, while efficient embedding-based models lack sufficient expressiveness. To resolve this, we propose the Decoupled Representation Refinement (DRR) architectural paradigm. DRR leverages a deep refiner network, alongside non-parametric transformations, in a one-time offline process to encode rich representations into a compact and efficient embedding structure. This approach decouples slow neural networks with high representational capacity from the fast inference path. We introduce DRR-Net, a simple network that validates this paradigm, and a novel data augmentation strategy, Variational Pairs (VP) for improving INRs under complex tasks like high-dimensional surrogate modeling. Experiments on several ensemble simulation datasets demonstrate that our approach achieves state-of-the-art fidelity, while being up to 27$\times$ faster at inference than high-fidelity baselines and remaining competitive with the fastest models. The DRR paradigm offers an effective strategy for building powerful and practical neural field surrogates and INRs in broader applications, with a minimal compromise between speed and quality.

This paper presents a physics-constrained neural network framework for magnetic modeling of saturable synchronous machines, including spatial harmonics. By embedding gradient networks into the machine equations to model conservative electromagnetic behavior, the framework satisfies reciprocity and energy conservation by construction, while universally approximating any physically feasible magnetic characteristic. Unlike lookup tables and black-box neural networks, it guarantees monotonicity, invertibility, and smooth outputs, and remains highly data efficient. The method is validated using measured and finite-element method (FEM) data from a 5.6-kW permanent-magnet (PM) synchronous reluctance machine, and is demonstrated in real-time closed-loop control on an embedded platform. The results confirm accurate, physically consistent, and computationally efficient performance.

Neural scaling laws predict how language model performance improves with increased training inputs. While aggregate metrics like validation loss can follow smooth power-law curves, individual downstream tasks exhibit diverse scaling behaviors: some improve monotonically, others plateau, and some even degrade with scale. We argue that predicting downstream performance from validation loss suffers from two limitations: averaging token-level losses obscures signal, and no simple parametric family can capture the full spectrum of scaling behaviors. To address this, we propose Neural Neural Scaling Laws (NeuNeu), a neural network that frames scaling law prediction as time-series extrapolation. NeuNeu combines temporal context from observed accuracy trajectories with token-level validation losses, learning to predict future performance without the limitations inherent in assuming a specific functional form. Trained entirely on open-source model checkpoints from HuggingFace, NeuNeu achieves 1.99% mean absolute error in predicting model accuracy on 66 downstream tasks -- a 44% reduction compared to logistic scaling laws (3.56% MAE). Furthermore, NeuNeu generalizes zero-shot to unseen model families, architectures, parameter counts, and downstream tasks. Our work suggests that predicting downstream scaling directly from data outperforms parametric alternatives.

Accurate and efficient detector simulation is essential for modern collider experiments. To reduce the high computational cost, various fast machine learning surrogate models have been proposed. Traditional surrogate models for calorimeter shower modeling train separate networks for each particle species, limiting scalability and reuse. We introduce AllShowers, a unified generative model that simulates calorimeter showers across multiple particle types using a single generative model. AllShowers is a continuous normalizing flow model with a Transformer architecture, enabling it to generate complex spatial and energy correlations in variable-length point cloud representations of showers. Trained on a diverse dataset of simulated showers in the highly granular ILD detector, the model demonstrates the ability to generate realistic showers for electrons, photons, and charged and neutral hadrons across a wide range of incident energies and angles without retraining. In addition to unifying shower generation for multiple particle types, AllShowers surpasses the fidelity of previous single-particle-type models for hadronic showers. Key innovations include the use of a layer embedding, allowing the model to learn all relevant calorimeter layer properties; a custom attention masking scheme to reduce computational demands and introduce a helpful inductive bias; and a shower- and layer-wise optimal transport mapping to improve training convergence and sample quality. AllShowers marks a significant step towards a universal model for calorimeter shower simulations in collider experiments.

We develop point-group equivariant neural networks for learning local mappings used in dynamical simulations of lattice systems. The same network acts on a finite neighborhood around each site, respecting lattice translations through shared parameters. The local configuration is decomposed into features that transform according to irreducible representations of the point group, and hidden features retain this organization throughout the network. Equivariant linear maps and symmetry-allowed tensor products then learn nonlinear spatial correlations while preserving the required transformation laws. This approach avoids constructing a fixed set of hand-crafted invariant descriptors, whose selection requires choices about which local correlations to retain. It also allows the complexity of the learned mapping to grow without enlarging its spatial cutoff. We demonstrate the construction by learning the forces governing adiabatic dynamics in the square-lattice Holstein model. Comparisons with exact diagonalization test the accuracy of the predicted forces and the evolution of spatial correlations. Force evaluation scales linearly with system size, allowing the trained model to simulate charge-density-wave ordering on large lattices. These simulations reproduce anomalously slow coarsening of the charge-density-wave domains, illustrating the use of the learned local mapping for collective dynamics.

We present GeoTransolver, a multiscale geometry-aware physics attention transformer for Computer Aided Engineering (CAE). GeoTransolver extends the Transolver backbone with GALE (Geometry-Aware Latent Embeddings) attention, which pairs physics-aware self-attention on learned state slices with cross-attention to a shared geometry and global context computed via multi-scale ball queries (inspired by Domino) and reused in every block. Implemented and released in NVIDIA PhysicsNeMo, GeoTransolver persistently projects geometry and global parameters, into physical state spaces to anchor computations to domain structure and operating regimes. We benchmark on DrivAerML, SHIFT-SUV, and SHIFT-Wing against Domino, Transolver (PhysicsNeMo implementation), and literature-reported AB-UPT, evaluating drag/lift R2 and relative L1 errors on field variables. As an additional nonlinear structural mechanics application, we also report Transolver and GeoTransolver results on bumper-beam and full-vehicle Body-in-White (BIW) crash-dynamics benchmarks, evaluating relative L2 trajectory error and probe-level kinematic MSE. GeoTransolver delivers improved accuracy, robustness to geometry and regime shifts, and favorable data efficiency; we include DrivAerML ablations and qualitative contour and design-trend results, advancing operator learning for high-fidelity surrogates on complex, irregular, non-linear domains.

Chemical reaction networks are widely used to model stochastic dynamics in biophysical processes. Their exact probabilistic description via the chemical master equation becomes intractable for high-dimensional systems due to the exponential growth of the state space. This difficulty is further exacerbated when metastable transitions and rare events dominate the dynamics. Here, we present an advanced neural-network approach that effectively tackles large reaction networks and rare-event dynamics within a unified framework. Building on autoregressive representations of the full joint probability distribution, we achieve efficient training through second-order optimization methods, including natural gradient descent and the time-dependent variational principle. We leverage enhanced-sampling strategies that enable accurate resolution of low-probability regions governing rare transitions. We demonstrate the method on a multistable genetic toggle switch and a mitogen-activated protein kinase (MAPK) cascade consisting of 16 species and 35 reactions with dense coupling. We further quantify rare events in spatially extended Schlögl models in both one- and two-dimensional lattices, reaching system sizes with extremely large state spaces up to $3\times10^{15}$. These results highlight the potential of neural modeling as a flexible and scalable framework for studying high-dimensional chemical reaction networks and rare events.

Benchmarking has been the cornerstone of progress in computer vision, natural language processing, and the broader deep learning domain, driving algorithmic innovation through standardized datasets and reproducible evaluation protocols. The growing availability of large-scale Computational Fluid Dynamics (CFD) datasets has opened new opportunities for applying machine learning to aerodynamic and engineering design. Yet, despite this progress, there exists no standardized benchmark for large-scale numerical simulations in engineering design. In this work, we introduce CarBench, the first comprehensive benchmark dedicated to large-scale 3D car aerodynamics, performing a large-scale evaluation of state-of-the-art models on DrivAerNet++, the largest public dataset for automotive aerodynamics, containing over 8,000 high-fidelity car simulations. We assess eleven architectures spanning neural operator methods (e.g., Fourier Neural Operator), geometric deep learning (PointNet, RegDGCNN, PointMAE, PointTransformer), transformer-based neural solvers (Transolver, Transolver++, AB-UPT), and implicit field networks (TripNet). Beyond standard interpolation tasks, we perform cross-category experiments in which transformer-based solvers trained on a single car archetype are evaluated on unseen categories. Our analysis covers predictive accuracy, physical consistency, computational efficiency, and statistical uncertainty. To accelerate progress in data-driven engineering, we open-source the benchmark framework, including training pipelines, uncertainty estimation routines based on bootstrap resampling, and pretrained model weights, establishing the first reproducible foundation for large-scale learning from high-fidelity CFD simulations, available at https://github.com/Mohamedelrefaie/CarBench.

Hydrogen crossover is a critical safety and efficiency constraint in high-pressure polymer electrolyte membrane water electrolysis (PEMWE), but accurate prediction remains difficult because data are limited, transport physics are strongly coupled, and industrial operation requires reliable extrapolation beyond observed conditions. This study develops a hard-constraint physics-residual network (PR-Net) for hydrogen crossover prediction in PEMWE and compares it with a purely data-driven neural network (NN) and a soft-constraint physics-informed neural network (PINN). PR-Net embeds Henry's, Fick's, and Faraday's laws as a deterministic backbone and learns only a residual correction for unmodelled nonlinear effects. The benchmark includes 184 observations from eight peer-reviewed sources across six membrane types, covering 1-200 bar, $25-85°C$, and $0.05-5.0 A cm^{-2}$. PR-Net achieves $R^2 = 99.57 \pm 0.16$, with 9-fold lower prediction variability than NN and PINN. In pressure-axis extrapolation, PR-Net attains $R^2 = 94.02 \pm 0.92$ at 200 bar, 2.5 times beyond the training pressure range, compared with $68.06 \pm 5.52$ for PINN and $58.00 \pm 8.60$ for NN (p < 0.001). Residual analysis indicates that the learned correction captures part of the high-pressure gas-phase non-ideality and recovers a transport-regime transition near $0.23 A cm^{-2}$ between Fickian diffusion-dominated and Faradaic production-dominated transport. With a computation time of $1.08 \pm 0.34 ms$ on low-power embedded hardware, PR-Net provides a practical framework for real-time crossover monitoring, adaptive process control, and safer high-pressure green-hydrogen operation.

Climate policy analysis requires models that capture multi-gas climate effects, but such models are too slow to embed in reinforcement learning loops at scale. In collaboration with the European Environment Agency, we develop a multi-agent reinforcement learning (MARL) framework that integrates a higher-fidelity climate surrogate as the environment transition, enabling regional agents to learn policies under multi-gas dynamics. We train a recurrent surrogate on $20{,}000$ multi-gas emission pathways to emulate CICERO-SCM. The surrogate achieves near-simulator accuracy (global-mean temperature RMSE $\approx\!4\!\times \!10^{-4}\,\mathrm{K}$) with $\sim\!1000\times$ faster one-step inference and yields $>\!100\times$ end-to-end MARL training speed-up. We show policy agreement with the simulator in tractable settings and propose a replay- and rank-consistency test (Kendall's $τ$) for assessing policy fidelity when simulator-in-the-loop training is infeasible. This enables large-scale multi-agent policy experiments while retaining high-fidelity multi-gas climate response.

The ability to model mechanics of soft materials under flowing conditions is key in designing and engineering processes and materials with targeted properties. This generally requires solution of internal stress tensor, related to the deformation tensor through nonlinear and history-dependent constitutive models. Traditional numerical methods for non-Newtonian fluid dynamics often suffer from prohibitive computational demands and poor scalability to new problem instances. Developments in data-driven methods have mitigated some limitations but still require retraining across varied physical conditions. In this work, we introduce Rheological Operator Transformer (RheOFormer), a generative operator learning method leveraging self-attention to efficiently learn different spatial interactions and features of complex fluid flows. We benchmark RheOFormer across a range of different viscometric and non-viscometric flows with different types of viscoelastic and elastoviscoplastic mechanics in complex domains against ground truth solutions. Our results demonstrate that RheOFormer can accurately learn both scalar and tensorial nonlinear mechanics of different complex fluids and predict the spatio-temporal evolution of their flows, even when trained on limited datasets. Its strong generalization capabilities and computational efficiency establish RheOFormer as a robust neural surrogate for accelerating predictive complex fluid simulations, advancing data-driven experimentation, and enabling real-time process optimization across a wide range of applications.

Internal variability is a dominant contributor to the uncertainty of predictions at the interannual to decadal timescale. A typical approach to separating the internal variability from forced climate responses is to generate large ensembles of simulations under different initial conditions. Due to the complexity of Earth System Models, generating these large ensembles is computationally expensive. In this work, we present ArchesClimate, a deep learning-based climate model emulator designed to reduce the cost of exploring internal variability at timescales ranging from monthly to decadal. ArchesClimate is trained on decadal hindcasts of the IPSL-CM6A-LR climate model. We train a flow matching model following ArchesWeatherGen, which we adapt to predict near-term climate. Once trained, the model generates states at a one-month lead time from the states of the two preceding months, and can be used to auto-regressively emulate climate model simulations. We show that for up to 10 years, these generations are stable and physically consistent. We also show that for several important climate variables, ArchesClimate generates simulations that are interchangeable with the IPSL model. This work suggests that climate model emulators could reduce the cost of generating large ensembles with climate models.

Accurately predicting the performance of active radio frequency (RF) circuits is essential for modern wireless systems but remains challenging due to highly nonlinear behavior and the high computational cost of traditional simulation tools. Existing machine learning (ML) surrogates often require large datasets to generalize across various topologies or are not accurate on held-out circuits. This work presents a lightweight, data-efficient, and topology-aware graph neural network (GNN) framework for predicting key performance metrics of active RF circuit classes, such as low-noise amplifiers (LNAs), mixers, voltage-controlled oscillators (VCOs), power amplifiers (PAs), and voltage amplifiers (VAs). The proposed framework employs RFIC domain-informed feature indexing to enable cross-topology adaptability by cheap encoding of functional device semantics (e.g., differential pair and varactor transistors) and efficient knowledge transfer. The surrogate model represents circuits using device-terminal graph abstractions to preserve fine-grained connectivity and transistor-level symmetry. The final model is generalized to a wide variety of classes by being trained in parallel. Experimental results demonstrate accurate modeling of multimodal and heavy-tailed RF performance distributions, achieving an average mean relative error (MRE) of 2.71% across nineteen topologies, an improvement of 3.3x and 20x faster in training over prior art, and the generalization to held-out topologies is improved by ~26.2x. Furthermore, this work shows ~36x training data efficiency compared to state-of-the-art, demonstrating its effectiveness for scalable and deployment-ready RF design automation.

Scientific machine learning uses simulation data to train surrogate models for fast physical-field prediction across geometries. Local shape editing can expand limited geometry collections, but whether its variants improve prediction on unseen geometries, and how to allocate them across sources, require controlled evaluation. We introduce AneumoBench, a dataset and benchmark linking 401 source aneurysm geometries to 9,693 locally edited descendant records, with computational fluid dynamics (CFD) fields computed on both. It contains 80,752 steady velocity-pressure cases across eight inlet conditions and 9,715 transient sequences of velocity, pressure, and wall shear stress (WSS). Each sequence contains 100 frames sampled at 0.01-s intervals from a 1-s cardiac cycle. Mesh, point, and voxel interfaces support steady field prediction and WSS forecasting from four observed frames. With family-disjoint splits, we compare source-only training, descendant training, and descendant pretraining followed by source fine-tuning across nine architectures on 79 held-out sources. Under the reported schedules, two-stage training lowers steady-field and reset-window WSS errors relative to source-only training. With the number of sampled fields and training updates fixed within each comparison, GraphSAGE benefits from descendant training and from distributing a fixed number of descendants across more sources. For WSS, reset-window gains do not consistently persist through 96-step rollout, and lower trajectory error need not improve cycle-level shear metrics or hotspot localization. These data and protocols enable researchers to compare descendant selection and training strategies on the same unseen source geometries.

This review examines neural operator architectures for learning solution operators of parametric partial differential equations (PDEs), with an emphasis on conceptual clarity and practical implementation. The work analyzes key models, including DeepONet, PCANet, and the Fourier Neural Operator, highlighting their underlying representations, computational structures, and comparative performance. These architectures are demonstrated on three canonical PDE problems: the Poisson equation, a linear elasticity problem, and a hyperelasticity problem. To make the presentation self-contained, key foundational topics are introduced, including finite-dimensional representations of function spaces, singular-value decomposition, and sampling from infinite-dimensional function spaces. Beyond forward modeling, the review discusses the use of neural operators as surrogate models within a Bayesian inverse-problem framework, including prior specification, forward-map approximation, and posterior computation. The performance of the three neural-operator architectures is evaluated on in-distribution samples, out-of-distribution samples, and Bayesian inference tasks. The review also discusses challenges related to prediction accuracy and generalization, outlining emerging strategies such as residual-based error correction and multi-level training. The review concludes by positioning neural operators within broader scientific-computing workflows and by identifying directions for reliable, scalable operator learning.

Physics-based Earth system models (ESMs) are essential for attributing climate change and generating scenario projections, yet their reliance on high-resolution numerical integration makes multi-decadal experiments expensive. In parallel, deep learning has delivered strong gains in short-range weather forecasting; however, auto-regressive roll-outs can accumulate error and become unstable when extended to decade-scale climate emulation. We introduce A-UTE: Advection Informed, Uncertainty Aware Temperature Emulator, aimed at stable multi-year emulation across heterogeneous climate models and grid resolutions. A-UTE is trained on various physics-based models at varying spatial resolutions to emulate temperature fields over a 10-year horizon. A-UTE formulates climate emulation as a forward-time stochastic dynamical system. We propose an auto-regressive ODE-SDE surrogate in which transport dynamics are constrained by an advection consistent ODE component, while a learned neural SDE term models coarse-grained variability and cross-model discrepancy at monthly resolution. We train A-UTE under negative log-likelihood objective for principled uncertainty estimates and probabilistic evaluation. Experiments across 20 climate models show that A-UTE improves long roll-out stability and accuracy relative to relevant baselines, advancing data-driven climate emulation with explicit physical structure and uncertainty-aware predictions.