Same Target, Different Origins: Aligning Latent Rollout for Consistent PDE Emulation

Neural partial differential equation (PDE) surrogates trained with mean squared error (MSE) can capture dominant dynamics but often lose high-frequency information and fine-scale structures. Generative models (e.g., Flow Matching) can capture the distribution of fine-scale details, yet stochastic errors may accumulate during autoregressive rollouts and compromise long-term stability. To address these limitations, we introduce Refine and Align(ReAl), a model-agnostic plug-in that augments pretrained PDE surrogates to improve the reconstruction of high-frequency structures associated with complex physical phenomena. In the refinement stage, a conditional flow-matching model learns the residual distribution around the deterministic base prediction, recovering missing fine-scale structures while retaining the dominant dynamics. In the alignment stage, to mitigate the generative discrepancies amplified in the autoregressive rollout, particularly in chaotic systems, we generate multiple trajectories from the same input and reinforce the refiner with trajectory-level rewards, thereby achieving long-horizon dynamical alignment. Experiments across diverse surrogate architectures and PDE tasks demonstrate that ReAl consistently improves high-frequency fidelity, forecasting accuracy, and long-horizon stability.

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 operators learn mappings from function-dependent inputs to solutions, providing an effective framework for solving partial differential equations (PDEs). For time-dependent PDEs, existing methods typically perform long-horizon prediction through autoregressive rollout directly in high-dimensional physical field spaces, where each predicted state is recursively fed back as the input for the next step. Although effective for short-term prediction, this autoregressive rollout and the lack of continuous-time modeling lead to progressive error accumulation over long-horizon rollouts. In this work, we propose Autoregression-Free Neural Operators (AFNO), which map the time evolution of PDEs into a latent space and model continuous-time vector fields within it. AFNO uses flow matching to learn the latent vector field, thereby enabling continuous evolution over extended horizons, avoiding autoregressive rollout and capturing dynamics under varying parameter configurations through explicit conditioning on physical parameters. Theoretical analysis and extensive experiments on six PDEs demonstrate that AFNO improves long-horizon prediction stability and consistently reduces rollout errors compared with the baselines.