Revalidation Beats Stateful Routing for Scientific Surrogates Under Distribution Shift

Artificial-intelligence surrogates can support second-by-second thermal-hydraulic forecasting, but models selected and frozen offline may become condition-locked once deployed outside their pretraining envelope. This study develops a guarded continual-adaptation framework for experimental thermal-hydraulic loop data in which role-separated agents - Monitor, Diagnosis, Adaptation, Safety-Auditor, and Orchestrator - diagnose error signatures, prioritize candidate model families, and review promotions, while deterministic champion-challenger gates and background shadow learning retain final authority over model replacement. Seven surrogate families were screened by blocked three-fold cross-validation, and a temporal Fourier neural operator was selected as the initial champion for 60-s-history-to-10-s-trajectory forecasting on two held-out transients, with three seeds per adaptive mode. Static deployment gave a channel-averaged MAE of 7.06 and a 56.8% warning-exceedance ratio; rule-based adaptation reduced MAE to 6.54, whereas shadow refresh alone remained close to Static. The MA-Full mode, in which the role-separated multi-agent council reviews every evaluated stream step, achieved the lowest mean error, 5.72, and 35.8% exceedance, corresponding to a 19.0% improvement over Static. Paired bootstrap intervals against Static excluded zero, although intervals among adaptive modes overlapped and the six paired units limit broad statistical claims. Validated promotions from the neural operator to Transformer and graph neural network indicate that logged, gate-controlled adaptation can support auditable surrogate evolution while deterministic gates retain deployment authority.

Machine learning surrogates are increasingly used in engineering to accelerate costly simulations, yet distribution shifts between training and deployment often cause severe performance degradation (e.g., unseen geometries or configurations). Test-Time Adaptation (TTA) can mitigate such shifts, but existing methods are largely developed for lower-dimensional classification with structured outputs and visually aligned input-output relationships, making them unstable for the high-dimensional, unstructured and regression problems common in simulation. We address this challenge by proposing a TTA framework based on storing maximally informative (D-optimal) statistics, which jointly enables stable adaptation and principled parameter selection at test time. When applied to pretrained simulation surrogates, our method yields up to 7% out-of-distribution improvements at negligible computational cost. To the best of our knowledge, this is the first systematic demonstration of effective TTA for high-dimensional simulation regression and generative design optimization, validated on the SIMSHIFT and EngiBench benchmarks.

Test-time adaptation (TTA) enables neural forecasters to adapt to distribution shifts in streaming time series, but existing methods apply the same adaptation intensity regardless of the nature of the shift. We propose Regime-Guided Test-Time Adaptation (RG-TTA), a meta-controller that continuously modulates adaptation intensity based on distributional similarity to previously-seen regimes. Using an ensemble of Kolmogorov-Smirnov, Wasserstein-1, feature-distance, and variance-ratio metrics, RG-TTA computes a similarity score for each incoming batch and uses it to (i) smoothly scale the learning rate -- more aggressive for novel distributions, conservative for familiar ones -- and (ii) control gradient effort via loss-driven early stopping rather than fixed budgets, allowing the system to allocate exactly the effort each batch requires. As a supplementary mechanism, RG-TTA gates checkpoint reuse from a regime memory, loading stored specialist models only when they demonstrably outperform the current model (loss improvement >= 30%). RG-TTA is model-agnostic and strategy-composable: it wraps any forecaster exposing train/predict/save/load interfaces and enhances any gradient-based TTA method. We demonstrate three compositions -- RG-TTA, RG-EWC, and RG-DynaTTA -- and evaluate 6 update policies (3 baselines + 3 regime-guided variants) across 4 compact architectures (GRU, iTransformer, PatchTST, DLinear), 14 datasets (6 real-world multivariate benchmarks + 8 synthetic regime scenarios), and 4 forecast horizons (96, 192, 336, 720) under a streaming evaluation protocol with 3 random seeds (672 experiments total). Regime-guided policies achieve the lowest MSE in 156 of 224 seed-averaged experiments (69.6%), with RG-EWC winning 30.4% and RG-TTA winning 29.0%. Overall, RG-TTA reduces MSE by 5.7% vs TTA while running 5.5% faster; RG-EWC reduces MSE by 14.1% vs standalone EWC.