PI-JEPA: Label-Free Surrogate Pretraining for Coupled Multiphysics Simulation via Operator-Split Latent Prediction

Learning surrogates for time-dependent partial differential equations often requires a new simulation corpus when the governing operator changes. We introduce RD-JEPA, a joint-embedding predictive architecture for self-supervised pretraining on reaction-diffusion trajectories. A single model is pretrained on five parameterized systems and then adapted to three held-out systems whose reaction operators and trajectories are excluded from pretraining. Using one, five, or ten complete trajectories from a held-out system, RD-JEPA achieves lower mean relative discrete $\ell^2$ field error and mean absolute spatial first-difference error than five supervised surrogate baselines, an independently trained control that removes the trajectory-dependent predictive latent pathway, and an architecture-matched model trained from scratch. Within the evaluated equations, output resolution, forecast horizons, and choices of adaptation trajectories, the results indicate that prediction of future-state representations can support data-efficient adaptation across related reaction-diffusion systems.

Neural operators are widely used as surrogate solution maps for partial differential equations (PDEs), but full-size models can be costly to store, deploy, and evaluate in many-query scientific workflows. This work introduces Operator Boosting, a stagewise residual-learning framework for constructing compact neural-operator surrogates directly, rather than training a large model and compressing it afterward. Starting from the empirical mean predictor in normalized output coordinates, the method trains a sequence of tiny same-family neural operators on residual fields and incorporates each correction through validation-selected shrinkage. We instantiate the framework with Fourier neural operators (FNOs), DeepONets, and convolutional neural operators (CNOs), and compare boosted tiny stacks against full-size monolithic baselines across one-, two-, and three-dimensional PDE benchmarks from PDEBench, APEBench, and The Well. Across 30 dataset-architecture pairs, 21 show positive mean accuracy gains and 17 have positive confidence intervals, while all boosted stacks reduce trainable parameter count by approximately 72-95%. Best-model comparisons show empirical Pareto improvements on 7 of 10 completed PDE benchmarks, including two-dimensional Navier-Stokes, shallow-water dynamics, Darcy flow, one-dimensional transport and reaction systems, and three-dimensional compressible Navier-Stokes. These results show that Operator Boosting often improves the empirical accuracy-parameter Pareto frontier of neural PDE surrogates, while also exposing PDE- and architecture-dependent regimes where residual boosting fails to offset compression.

We develop a comprehensive mathematical and computational framework for sequential surrogate modeling of three-phase black-oil reservoir dynamics using neural operators, with particular emphasis on Fourier Neural Operators (FNO) and their physics-informed variant (PINO). The application focus is the Norne benchmark reservoir, defined on a heterogeneous $46\times112\times22$ grid ($N=113,344$ cells), with a production history spanning $T=30$ timesteps covering 3298 days. Our theoretical contributions are organized around four interlocking problems: (1) functional-analytic formulation in a product-Sobolev-space setting, including well-posedness of the implicit timestep map and sharp local Lipschitz estimates; (2) covariate shift quantification, proving that the Wasserstein-2 distance grows as $W_2 \leq \varepsilon(L^n-1)/(L-1)$, with exponential population-risk discrepancy for $L>1$; (3) physics-constrained spectral stability, showing PINO training with $λ_R \geq λ^*_R$ reduces the learned Jacobian spectral radius to $ρ_F + Cλ_R^{-1/2}$, yielding uniform-in-time rollout error $|δ_n| \leq \varepsilon/(1-ρ)$; and (4) $K$-step TBPTT gradient analysis, deriving geometric bias decay $O(ρ^K)$, optimal window $K^ = O(\log(T/σ^2))$, and Adam convergence $O(1/\sqrt{t}) + O(ρ^{K^*})$. Empirical validation confirms all theoretical predictions: autoregressive PINO surrogates sustain $R^2>0.99$ (oil), $R^2>0.90$ (gas), $R^2\approx 0.80$ (pressure), and monotonically improving $R^2$ (water) across the full 3298-day horizon, trained on eight NVIDIA B200 GPUs in under one hour. A 1000-member ensemble runs in under one minute on a single B200 GPU, giving a ${\sim}10^4\times$ wall-clock speedup over the OPM finite-volume simulator.