David Hyde

Harsh Vardhan, David Hyde, Umesh Timalsina et al.

Physics simulations like computational fluid dynamics (CFD) are a computational bottleneck in computer-aided design (CAD) optimization processes. To overcome this bottleneck, one requires either an optimization framework that is highly sample-efficient, or a fast data-driven proxy (surrogate model) for long-running simulations. Both approaches have benefits and limitations. Bayesian optimization is often used for sample efficiency, but it solves one specific problem and struggles with transferability; alternatively, surrogate models can offer fast and often more generalizable solutions for CFD problems, but gathering data for and training such models can be computationally demanding. In this work, we leverage recent advances in optimization and artificial intelligence (AI) to explore both of these potential approaches, in the context of designing an optimal unmanned underwater vehicle (UUV) hull. Our study finds that the Bayesian Optimization-Lower Condition Bound (BO-LCB) algorithm is the most sample-efficient optimization framework and has the best convergence behavior of those considered. Subsequently, we show that our DNN-based surrogate model predicts drag force on test data in tight agreement with CFD simulations, with a mean absolute percentage error (MAPE) of 1.85%. Combining these results, we demonstrate a two-orders-of-magnitude speedup (with comparable accuracy) for the design optimization process when the surrogate model is used. To our knowledge, this is the first study applying Bayesian optimization and DNN-based surrogate modeling to the problem of UUV design optimization, and we share our developments as open-source software.

Ayano Kaneda, Osman Akar, Jingyu Chen et al.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the $L^2$ difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Michael A. Laurenzano, Shihan Cheng, David A. B. Hyde

We present Incisor, a cloud HPC job submission system for the ex ante instance selection problem: choosing suitable hardware in the challenging but common setting where only the executable, inputs, and invocation commands are available at submission time. In practice, this task is manual and expertise-intensive, requiring users to combine incomplete knowledge of rapidly evolving cloud offerings with workload-specific intuition, static analysis, and systems reasoning to infer hardware constraints and select an instance type for each job. Incisor automates this process by pairing widely available program analysis tools with LLM-guided reasoning to infer hardware requirements and choose cloud instances. Using submission artifacts alone, Incisor atop frontier coding LLMs selects working AWS EC2 instances ex ante for 100% of first-time runs of source-compiled (C, C++, Fortran) and Python applications. Against a strong baseline combining expert-derived constraints with SkyPilot's instance selection, Incisor cuts job runtime by 54% and instance costs by 44%.

Chang-Yong Song, David Hyde

Differentiable particle-based simulation can produce physically plausible motion, but target-driven volumetric shape morphing remains underconstrained: physics-only mass matching captures coarse global structure yet struggles with fine geometric detail, while naive image-space coupling destabilizes elastic dynamics. We present PhysMorph-GS, a render-guided morphing framework that couples material point method simulation with differentiable 3D Gaussian splatting. The key idea is to inject visual supervision through the deformation gradient $\mathbf{F}$ rather than particle positions, so render gradients act as control-space guidance while trajectories remain governed by physics. We further introduce phased Chamfer-guided plasticity that delays rest-state migration until coarse structure has formed; in practice, rendering is evaluated on a surface-focused particle subset for efficiency and gradient concentration. Relative to a physics-only baseline, our method reduces silhouette error by 25.8\%, 10.8\%, and 49.9\% on representative examples, with the largest gains on models with thin features. These results suggest that the main challenge in render-guided differentiable morphing is not simply adding stronger image losses, but injecting visual guidance in a way that remains compatible with elastic simulation. We further observe that plasticity-driven rest-state migration drives different sources toward a shared target-determined attractor, distinguishing physics-based morphing from interpolation between registered shape pairs.

Harsh Vardhan, Umesh Timalsina, Michael Sandborn et al.

In this work, we introduce an open-source integrated CAD-CFD tool, Anvil, which combines FreeCAD for CAD modeling and OpenFOAM for CFD analysis, along with an AI-based optimization method (Bayesian optimization) and other sampling algorithms. Anvil serves as a scientific machine learning tool for shape optimization in three modes: data generation, CFD evaluation, and shape optimization. In data generation mode, it automatically runs CFD evaluations and generates data for training a surrogate model. In optimization mode, it searches for the optimal design under given requirements and optimization metrics. In CFD mode, a single CAD file can be evaluated with a single OpenFOAM run. To use Anvil, experimenters provide a JSON configuration file and a parametric CAD seed design. Anvil can be used to study solid-fluid dynamics for any subsonic flow conditions and has been demonstrated in various simulation and optimization use cases. The open-source code for the tool, installation process, artifacts (such as CAD seed designs and example STL models), experimentation results, and detailed documentation can be found at \url{https://github.com/symbench/Anvil}.

Chang-Yong Song, David Hyde

Chamfer distance is the standard training loss for point cloud reconstruction, completion, and generation, yet directly optimizing it can produce worse Chamfer values than not optimizing it at all. We show that this paradoxical failure is gradient-structural. The per-point Chamfer gradient creates a many-to-one collapse that is the unique attractor of the forward term and cannot be resolved by any local regularizer, including repulsion, smoothness, and density-aware re-weighting. We derive a necessary condition for collapse suppression: coupling must propagate beyond local neighborhoods. In a controlled 2D setting, shared-basis deformation suppresses collapse by providing global coupling; in 3D shape morphing, a differentiable MPM prior instantiates the same principle, consistently reducing the Chamfer gap across 20 directed pairs with a 2.5$\times$ improvement on the topologically complex dragon. The presence or absence of non-local coupling determines whether Chamfer optimization succeeds or collapses. This provides a practical design criterion for any pipeline that optimizes point-level distance metrics.

Michael Bao, David Hyde, Xinru Hua et al.

It is well known that popular optimization techniques can lead to overfitting or even a lack of convergence altogether; thus, practitioners often utilize ad hoc regularization terms added to the energy functional. When carefully crafted, these regularizations can produce compelling results. However, regularization changes both the energy landscape and the solution to the optimization problem, which can result in underfitting. Surprisingly, many practitioners both add regularization and claim that their model lacks the expressivity to fit the data. Motivated by a geometric interpretation of the linearized search space, we propose an approach that ameliorates overfitting without the need for regularization terms that restrict the expressiveness of the underlying model. We illustrate the efficacy of our approach on minimization problems related to three-dimensional facial expression estimation where overfitting clouds semantic understanding and regularization may lead to underfitting that misses or misinterprets subtle expressions.