Stefano Zampini

Stefano Zampini, Daniele Boffi, Gurt Dovletov et al.

We introduce an auxiliary gradient-flow framework for variational problems with generalized Newtonian structure governed by an N-function. The key idea is to replace the nonlinear constitutive dependence on the gradient, or symmetric gradient, by an auxiliary scalar variable representing its squared magnitude. This shifts the nonlinearity from the state equation to the auxiliary variable, yielding a sequence of uniformly elliptic weighted linear problems. At the continuous level, we construct an auxiliary energy on a metric space adapted to the growth of the underlying N-function. In this topology, we prove lower semicontinuity, geodesic $λ$-convexity, and exponential convergence of the associated minimizing-movement scheme. At the finite element level, we derive a metric gradient flow through an explicit Riesz map, prove global well-posedness of the resulting semi-discrete ODE, and establish convergence to the finite element solution of the Euler--Lagrange equations of the generalized Newtonian energy. For the $p$-Laplacian and $p$-Stokes models, this gives a rigorous convergence result for $4/3\le p\le 4$, $p\ne2$, with asymptotic rate estimates beyond this range. We also propose practical time discretizations, including an operator-splitting scheme that gives the \kac iteration as a special case, and an adaptive pseudo-transient method that can be implemented using scalable linear solvers. Numerical experiments for power-law, Carreau--Yasuda, regularized Bingham, and optimal-design models demonstrate robustness, mesh-independent iteration counts in the tested regimes, and performance that matches or outperforms Newton's method.

Gustavo Chávez, George Turkiyyah, Stefano Zampini et al.

We present Accelerated Cyclic Reduction (ACR), a distributed-memory fast direct solver for rank-compressible block tridiagonal linear systems arising from the discretization of elliptic operators, developed here for three dimensions. Algorithmic synergies between Cyclic Reduction and hierarchical matrix arithmetic operations result in a solver that has $O(k~N \log N~(\log N + k^2))$ arithmetic complexity and $O(k~N \log N)$ memory footprint, where $N$ is the number of degrees of freedom and $k$ is the rank of a typical off-diagonal block, and which exhibits substantial concurrency. We provide a baseline for performance and applicability by comparing with the multifrontal method where hierarchical semi-separable matrices are used for compressing the fronts, and with algebraic multigrid. Over a set of large-scale elliptic systems with features of nonsymmetry and indefiniteness, the robustness of the direct solvers extends beyond that of the multigrid solver, and relative to the multifrontal approach ACR has lower or comparable execution time and memory footprint. ACR exhibits good strong and weak scaling in a distributed context and, as with any direct solver, is advantageous for problems that require the solution of multiple right-hand sides.

Gustavo Chávez, George Turkiyyah, Stefano Zampini et al.

We present a robust and scalable preconditioner for the solution of large-scale linear systems that arise from the discretization of elliptic PDEs amenable to rank compression. The preconditioner is based on hierarchical low-rank approximations and the cyclic reduction method. The setup and application phases of the preconditioner achieve log-linear complexity in memory footprint and number of operations, and numerical experiments exhibit good weak and strong scalability at large processor counts in a distributed memory environment. Numerical experiments with linear systems that feature symmetry and nonsymmetry, definiteness and indefiniteness, constant and variable coefficients demonstrate the preconditioner applicability and robustness. Furthermore, it is possible to control the number of iterations via the accuracy threshold of the hierarchical matrix approximations and their arithmetic operations, and the tuning of the admissibility condition parameter. Together, these parameters allow for optimization of the memory requirements and performance of the preconditioner.

Stefano Zampini, Jacob K. Christopher, Luca Oneto et al.

Stable diffusion models represent the state-of-the-art in data synthesis across diverse domains and hold transformative potential for applications in science and engineering, e.g., by facilitating the discovery of novel solutions and simulating systems that are computationally intractable to model explicitly. While there is increasing effort to incorporate physics-based constraints into generative models, existing techniques are either limited in their applicability to latent diffusion frameworks or lack the capability to strictly enforce domain-specific constraints. To address this limitation this paper proposes a novel integration of stable diffusion models with constrained optimization frameworks, enabling the generation of outputs satisfying stringent physical and functional requirements. The effectiveness of this approach is demonstrated through material design experiments requiring adherence to precise morphometric properties, challenging inverse design tasks involving the generation of materials inducing specific stress-strain responses, and copyright-constrained content generation tasks. All code has been released at https://github.com/RAISELab-atUVA/Constrained-Stable-Diffusion.

Stefano Zampini, Umberto Zerbinati, George Turkiyyah et al.

In recent years, we have witnessed the emergence of scientific machine learning as a data-driven tool for the analysis, by means of deep-learning techniques, of data produced by computational science and engineering applications. At the core of these methods is the supervised training algorithm to learn the neural network realization, a highly non-convex optimization problem that is usually solved using stochastic gradient methods. However, distinct from deep-learning practice, scientific machine-learning training problems feature a much larger volume of smooth data and better characterizations of the empirical risk functions, which make them suited for conventional solvers for unconstrained optimization. We introduce a lightweight software framework built on top of the Portable and Extensible Toolkit for Scientific computation to bridge the gap between deep-learning software and conventional solvers for unconstrained minimization. We empirically demonstrate the superior efficacy of a trust region method based on the Gauss-Newton approximation of the Hessian in improving the generalization errors arising from regression tasks when learning surrogate models for a wide range of scientific machine-learning techniques and test cases. All the conventional second-order solvers tested, including L-BFGS and inexact Newton with line-search, compare favorably, either in terms of cost or accuracy, with the adaptive first-order methods used to validate the surrogate models.

Simon Ghyselincks, Valeriia Okhmak, Stefano Zampini et al.

Reconstructing the structural geology and mineral composition of the first few kilometers of the Earth's subsurface from sparse or indirect surface observations remains a long-standing challenge with critical applications in mineral exploration, geohazard assessment, and geotechnical engineering. This inherently ill-posed problem is often addressed by classical geophysical inversion methods, which typically yield a single maximum-likelihood model that fails to capture the full range of plausible geology. The adoption of modern deep learning methods has been limited by the lack of large 3D training datasets. We address this gap with \textit{StructuralGeo}, a geological simulation engine that mimics eons of tectonic, magmatic, and sedimentary processes to generate a virtually limitless supply of realistic synthetic 3D lithological models. Using this dataset, we train both unconditional and conditional generative flow-matching models with a 3D attention U-net architecture. The resulting foundation model can reconstruct multiple plausible 3D scenarios from surface topography and sparse borehole data, depicting structures such as layers, faults, folds, and dikes. By sampling many reconstructions from the same observations, we introduce a probabilistic framework for estimating the size and extent of subsurface features. While the realism of the output is bounded by the fidelity of the training data to true geology, this combination of simulation and generative AI functions offers a flexible prior for probabilistic modeling, regional fine-tuning, and use as an AI-based regularizer in traditional geophysical inversion workflows.