Architecture-Aware Mixed Precision for Replica-Exchange Training of Geometry-Aware Neural Operators with Uncertainty Quantification

Modern AI accelerators rely on matrix multiply-accumulate units (MMAUs), such as NVIDIA Tensor Cores and AMD Matrix Cores, to accelerate deep neural network workloads. MMAUs expose only instruction-level or API-level interfaces of matrix multiply-accumulate (MMA) operations, while leaving internal floating-point arithmetic behavior undocumented. Consequently, MMAUs across vendors and architectural generations often produce numerical discrepancies for identical inputs, and sometimes exhibit reduced numerical accuracy that can cause training instability. Diagnosing and understanding the root causes of these effects is challenging without white-box models of their arithmetic behavior. This paper proposes closed-loop feature probing (CLFP), a generic and systematic framework for constructing bit-accurate arithmetic behavior models of MMA operations. Based on this framework, we analyze all MMA instructions on ten GPU architectures spanning NVIDIA Volta through RTX Blackwell and AMD CDNA1 through CDNA3, and derive the first bit-accurate arithmetic models for these MMAUs. Our models explain previously observed cross-platform numerical discrepancies and accuracy issues, enable white-box numerical error analysis, reveal four types of precision bottlenecks and one type of numerical asymmetry, and inform software workarounds as well as design suggestions for future MMAUs. This work is open-source at https://github.com/microsoft/MMA-Sim

Neural operators provide fast surrogates for PDEs but their deterministic predictions limit their use in tasks requiring uncertainty quantification (UQ), especially under geometric variability. Existing approaches primarily model uncertainty in network parameters, largely overlooking the geometry-aware representations learned by the operator itself. We propose REEF-GP (Residual on Embedded Features Gaussian Process), a post-hoc UQ framework that fits a GP to the residuals of a frozen neural operator whose internal embeddings define the kernel feature space. Rather than learning a separate feature map, REEF-GP adapts the operator's intrinsic coordinate-feature representations to construct geometry-aware uncertainties. To ensure stability and scalability on unstructured domains, REEF-GP incorporates spectral-normalized projections, heteroscedastic geometry-aware noise, and efficient subset-based training that avoids restrictive low-rank approximations. Across five PDE benchmarks with varying geometries, REEF-GP preserves predictive accuracy while achieving calibrated uncertainty estimates competitive with deep ensembles but at a fraction of their cost. Our approach remains robust under geometric distribution shift, with uncertainty concentrating in physically meaningful regions (e.g., shock fronts). Our results demonstrate that accurate and scalable post-hoc UQ for neural operators can be achieved directly in their learned feature space, offering a practical alternative to parameter-centric approaches.

While neural PDE solvers have demonstrated significant potential for accelerating engineering simulations, existing architectures remain constrained by high memory consumption and the single node bottleneck, where the maximum processable mesh resolution is strictly limited by the VRAM of a single compute unit. To address these challenges, we propose PGD-NO, a neural operator with Precomputed Geometry Decomposition, that relocates the computational overhead of geometric encoding to a deterministic pre-computation phase. By utilizing an iterative geometry decomposition algorithm to extract geometry tokens, our model decouples feature extraction from solution querying. This architecture enables linear memory scalability, allowing high fidelity learning on meshes exceeding 10 million nodes, a scale where existing architectures typically encounter memory exhaustion. PGD-NO demonstrates competitive predictive accuracy across diverse industrial benchmarks and provides intrinsic interpretability through attention mechanisms. By effectively overcoming traditional mesh-size constraints, PGD-NO offers a robust and efficient solution for the next generation of large-scale, high-fidelity industrial design applications.