Inverse Critical Experiment Design via Gradient Optimization and a Multigroup Attention-Based Neural Network Architecture

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.

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.

Real-time thermal-hydraulic simulation is essential for digital twin (DT) technology that supports the safe and efficient operation of small modular reactors (SMRs). Computational fluid dynamics (CFD) provides high-fidelity flow analysis, but its computational cost prevents direct use in DT applications. AI-based surrogate modeling has been actively investigated to address this limitation, yet neural operator--based surrogates for CFD-level transient analysis of SMR-specific geometries have not been reported. This study presents an integrated framework that combines a reduced-order model (ROM) with neural operators, applied to the helical coil steam generator (HCSG) of the System-integrated Modular Advanced Reactor (SMART). Two ROM strategies tailored to each CFD data type were compared, an MLP-based autoencoder (AE) for unstructured mesh data and a convolutional autoencoder (CAE) for structured mesh data, and each was coupled with the deep operator network (DeepONet) to construct the latent DeepONet (L-DeepONet). The Fourier neural operator (FNO) was additionally adopted for comparison. A multi-scale technique was incorporated into both frameworks to mitigate spectral bias and improve the prediction of Kármán vortex streets developing inside the HCSG. The multi-scale L-DeepONet captured the instantaneous periodic vortex dynamics in both velocity and pressure fields, while the FNO and its multi-scale variant predicted the time-averaged mean flow and provided reliable pressure drop estimates. These complementary characteristics provide a practical model-selection guideline that links each architecture to specific DT objectives based on CFD data type and the required level of flow resolution.