Zero-shot generalization of transformer neural operators to larger domains

We study the problem of \emph{architecture selection} for deep learning models trained to solve partial differential equations (PDEs), asking when transformer-based architectures with learned attention outperform Fourier-domain neural operators. We introduce the \textbf{Multi-Scale Attention Transformer} (\msat{}), a deep learning architecture that encodes spatiotemporal solution histories as token sequences and trains end-to-end via a composite supervised objective with optional physics-informed regularization terms. We conduct a comprehensive empirical evaluation against nine baselines -- including physics-informed neural networks (PINNs), neural operators (FNO, DeepONet, GNOT), and state-space models (Mamba-NO) -- across five benchmark problems from the PINNacle suite, using identical train/test splits and reference data for all methods. \msat{} achieves state-of-the-art generalization on complex geometry problems ($L^2_\mathrm{rel} = 0.0101$ on Heat2D-CG, a $3.7\times$ improvement over FNO) at $34\,\mathrm{s}$ total inference vs.\ $120{,}812\,\mathrm{s}$ for Mamba-NO. Ablation studies over the physics regularization component reveal a precise inductive bias tradeoff: physics priors reduce test error on diffusion-dominated problems but degrade generalization on chaotic and recirculating-flow regimes, directly characterizing the prior misspecification boundary. Approximation error bounds as a function of domain boundary complexity $κ$ provide a theoretical basis for these empirical findings and a principled rule for architecture selection.

Neural operators have become a common approach for learning PDE solution maps and accelerating numerical simulations. Transformer-based neural operators are of particular interest, since attention can learn long-range dependencies in the computational domain. However, standard attention has two major limitations when applied to PDEs: it scales quadratically with the number of computational nodes, and it lacks an explicit bias toward local interactions. To address these issues, we introduce Local Linear Transformer (LLT) for PDE operator learning. The architecture combines linear global attention with local spatial mixing, and incorporates coordinate and geometry information. We evaluate LLT on several PDE problems, including elasticity, plasticity, airfoil flow, pipe flow, and Darcy flow. The reference data for these problems span finite-element, finite-volume, and finite-difference discretizations on structured and unstructured meshes. Compared with other neural-operator and transformer baselines from prior studies, LLT achieves competitive or lower relative $L_2$ error across these problems. On matched structured discretizations, wall-clock time per training iteration is reduced by factors of 1.8 to 2.5 relative to Transolver. We also scale the approach and apply it to a three-dimensional car aerodynamics dataset with 32,186 unstructured mesh points per sample. Together, these results indicate that LLT provides an accurate and computationally efficient operator for PDE problems across discretizations, mesh types, and problem settings.

Pre-training neural operators on diverse partial differential equation (PDE) datasets has emerged as a promising direction for building general-purpose surrogate models in scientific machine learning. However, the inherent complexity and structural diversity of PDE solution operators make multi-PDE pre-training fundamentally challenging. Existing methods mainly address this by increasing model capacity, while leaving the target solution operators unchanged. Inspired by classical numerical analysis, we instead propose to transform complex and diverse solution operators into simpler, better-aligned forms that are easier to model jointly. Since the optimal transformation varies across PDE types, it must be adaptive and input-dependent, allowing a single neural operator to approximate an entire family of operators. We instantiate this idea as AOT-POT (adaptive operator-transformation for pre-training operator transformer), which expands hidden representations into multiple parallel streams, adaptively aggregates and redistributes them before and after each sub-layer, and mixes streams through Sinkhorn-projected doubly stochastic matrices for stable training. These mechanisms together reshape diverse solution operators into a unified form that can be effectively modeled by a single architecture. Empirically, AOT-POT achieves state-of-the-art performance on 12 PDE benchmarks with only 3% additional parameters, reducing relative L2 error by up to 77.6% (40.9% on average). Fine-tuning AOT-POT further reduces L2 error by up to 92% on in-domain PDEs and 89% on out-of-domain PDEs (unseen types during pre-training), demonstrating that adaptive operator transformation is an effective and complementary direction for advancing PDE foundation models beyond simply scaling model capacity.