Derived Fields Increase the Recoverable Information in Budgeted Neural PDE Surrogate

Neural PDE simulators often receive only a single observed field at deployment. In this setting, a field-to-future predictor can collapse distinct latent problem states into the same deterministic interface, losing the ambiguity needed for reliable rollout and downstream decisions. We propose posterior-first neural PDE simulation, a task-to-target-to-interface paradigm: the declared downstream tasks determine the minimal task-sufficient problem state to infer, and the posterior over that state conditions the rollout and downstream queries. This posterior can be supplied by amortized posterior estimators, including simulation-based inference with learned summaries; our contribution is the target, the interface, and their theory. We show that Bayes downstream values factor through this posterior, proper scoring rules on refinement labels identify it as their population-risk minimizer, and deterministic collapse incurs an ambiguity barrier whenever the true posterior is non-Dirac. Synthetic exact-ambiguity experiments show that point-versus-posterior gaps track the predicted barrier. On metadata-hidden PDEBench tasks, posterior recovery reduces pooled rollout nRMSE from 0.175 to 0.132, closing 59.4% of the direct-to-oracle gap. Matched controls attribute the gains to task-aligned targeting and posterior deployment, and the gains persist with a latent-diffusion backbone. These results suggest that single-observation neural PDE simulation should be posterior-first rather than monolithic field-to-future prediction.

Neural surrogates for Partial Differential Equations (PDEs) are usually trained on synthetic data from numerical simulators. As models grow and scaling laws demand larger datasets, the cost of data generation often outweighs the training cost and becomes the bottleneck in the scaling quest. Unlike data in other domains, however, each PDE sample has a tunable cost that depends on its numerical fidelity, with the resulting cost-accuracy trade-off governed by known convergence rates. We exploit this property by formalizing neural surrogate training as a function of both data quantity and fidelity under a fixed data generation compute budget, treating fidelity as a fine-grained discrete spectrum rather than a binary distinction. Building on this, we show that multi-fidelity training enables Pareto-optimal error scaling against data generation compute. By using simulations at lower fidelities as an additional training signal, training on the optimal fidelity mixture matches the accuracy of high-fidelity-only training, with up to $6.3\times$ less data generation compute across our settings. We validate these findings across six PDE problems spanning structured grids and unstructured meshes, two distinct error sources (discretization and iterative-solver error), and four surrogate architectures, totaling over 7,000 training runs.

Neural operators provide fast surrogates for time-dependent PDEs, but autoregressive deployment creates a refinement-allocation problem: prediction errors vary over space and time, while only a finite number of local corrections can be committed along a trajectory. We formulate this as budgeted adaptive neural-operator solving. A global Fourier neural operator advances the full field, a local operator proposes patch-wise residual corrections, and a set-aware selector chooses where to refine. A macro policy decides when and how much of the remaining refinement budget to spend. We introduce rollout-verified policy improvement (RV-PI), which evaluates feasible refinement counts through actual continuation rollouts of the learned PDE solver, converts long-horizon advantages into conservative policy targets, and accepts an update only when held-out trajectory error improves. On the shallow-water benchmark with a 32-intervention budget, RV-PI achieves a three-seed mean trajectory relative L2 error of 0.6910, improving over immediate-only policy improvement by 5.37% and RandomMacro by 2.41%. On the forcing-driven Brusselator benchmark with a 76-intervention budget, RV-PI attains 0.09954, improving over immediate-only policy improvement by 2.31% and RandomMacro by 5.32%. These results show that, under a fixed refinement budget, the value of a local correction depends on its downstream effect on the autoregressive trajectory, not only on its immediate error reduction.