Knowledge-Constrained Shape Optimization with a Mixture-of-Experts Neural Operator for High-Confidence Design

Rapid progress in aerodynamic shape optimization (ASO) has outpaced currently-available standardized evaluation frameworks. Fair comparison requires a unified benchmark spanning diverse shape classes, objective formulations, and matched-budget state-of-the-art baselines. We introduce ShapeBench, an open-source ASO benchmark with a unified API spanning 103 tasks across eight shape categories and multiple optimization regimes. Each ShapeBench task includes a validated surrogate for fast search; when feasible, a high-fidelity Computational Fluid Dynamics (CFD) pipeline for final verification is available, enabling systematic fidelity-gap analysis. ShapeBench provides a reproducible protocol with well-configured baselines to compare fairly using a consistent budget metric, allowing for comparison among both classical and LLM-driven methods, including general-purpose optimizers and a new domain-specialized evolutionary LLM baseline, ShapeEvolve. Results on ShapeBench demonstrate substantial variance in optimizer rankings across shape categories and problem formulations, with mean pairwise Spearman $ρ= 0.013$, so single-task conclusions do not reliably generalize across problem classes. The benchmark is also far from saturation; classical methods are rarely applicable across all shape categories and tasks, further highlighting the need for more general-purpose approaches.

Geometry is central to PDE-governed systems, motivating shape optimization and inversion. Classical pipelines conduct costly forward simulation with geometry processing, requiring substantial expert effort. Neural surrogates accelerate forward analysis but do not close the loop because gradients from objectives to geometry are often unavailable. Existing differentiable methods either rely on restrictive parameterizations or unstable latent optimization driven by scalar objectives, limiting interpretability and part-wise control. To address these challenges, we propose Geometry-Aware Neural Optimizer (\textbf{\textsc{GANO}}), an end-to-end differentiable framework that unifies geometry representation, field-level prediction, and automated optimization/inversion in a single latent-space loop. \textsc{GANO} encodes shapes with an auto-decoder and stabilizes latent updates via a denoising mechanism, and a geometry-informed surrogate provides a reliable gradient pathway for geometry updates. Moreover, \textsc{GANO} supports part-wise control through null-space projection and uses remeshing-free projection to accelerate geometry processing. We further prove that denoising induces an implicit Jacobian regularization that reduces decoder sensitivity, yielding controlled deformations. Experiments on three benchmarks spanning 2D Helmholtz, 2D airfoil, and 3D vehicles show state-of-the-art accuracy and stable, controllable updates, achieving up to +55.9% lift-to-drag improvement for airfoils and ~7% drag reduction for vehicles.

Optimizing 3D shapes within the latent spaces of deep generative models is fundamental to computer assisted engineering, yet remains prone to a critical failure mode we term manifold drift: the tendency of gradient-based optimization to move latent vectors away from the manifold of valid shapes. This problem is exacerbated in state-of-the-art 3D shape generative models that operate in increasingly high-dimensional latent spaces where valid shapes occupy a vanishingly small fraction of the full space. Existing mitigation strategies, including latent regularization and flow-matching approaches, either sacrifice expressiveness, demand a difficult trade-off between objective guidance and generative fidelity that remains prone to manifold drift, or are computationally infeasible to scale to modern, large-capacity 3D shape models. We introduce a novel optimizer-corrector framework that alternates between gradient steps for objective minimization and guided flow matching to drive the latent state back to the valid shape manifold. By decoupling objective minimization from flow-based correction, optimizing freely and correcting strictly, this alternating design avoids inherent trade-offs, preserving geometric validity without sacrificing expressiveness while remaining computationally feasible on modern 3D shape models. We demonstrate its effectiveness across generative priors of varying complexity, from simple vector latent spaces to large-scale architectures across a variety of downstream optimization tasks, including aerodynamic drag reduction and object compliance optimization.